diff --git a/doc/src/PDF/USER-CGDNA-overview.pdf b/doc/src/PDF/USER-CGDNA-overview.pdf index cada7eaeb..e329877bc 100644 Binary files a/doc/src/PDF/USER-CGDNA-overview.pdf and b/doc/src/PDF/USER-CGDNA-overview.pdf differ diff --git a/doc/src/pair_oxdna.txt b/doc/src/pair_oxdna.txt index d9734f122..26a205bcf 100644 --- a/doc/src/pair_oxdna.txt +++ b/doc/src/pair_oxdna.txt @@ -1,92 +1,102 @@ "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Section_commands.html#comm) :line pair_style oxdna/excv command :h3 pair_style oxdna/stk command :h3 pair_style oxdna/hbond command :h3 pair_style oxdna/xstk command :h3 pair_style oxdna/coaxstk command :h3 [Syntax:] pair_style style1 :pre pair_coeff * * style2 args :pre style1 = {hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk} :ul -style2 = {oxdna/stk} -args = list of arguments for these two particular styles :ul +style2 = {oxdna/excv} or {oxdna/stk} or {oxdna/hbond} or {oxdna/xstk} or {oxdna/coaxstk} +args = list of arguments for these particular styles :ul - {oxdna2/stk} args = T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 - T = temperature (oxDNA units, 0.1 = 300 K) :pre + {oxdna/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) + T = temperature (oxDNA units, 0.1 = 300 K) + {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) + eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) :pre [Examples:] pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 :pre [Description:] The {oxdna} pair styles compute the pairwise-additive parts of the oxDNA force field for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the excluded volume interaction {oxdna/excv}, the stacking {oxdna/stk}, cross-stacking {oxdna/xstk} and coaxial stacking interaction {oxdna/coaxstk} as well as the hydrogen-bonding interaction {oxdna/hbond} between complementary pairs of nucleotides on -opposite strands. +opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths +are supported "(Sulc)"_#Sulc1. -The exact functional form of the pair styles is rather complex, which manifests itself in the 144 coefficients -in the above example. The individual potentials consist of products of modulation factors, +The exact functional form of the pair styles is rather complex. +The individual potentials consist of products of modulation factors, which themselves are constructed from a number of more basic potentials (Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. We refer to "(Ouldridge-DPhil)"_#Ouldridge-DPhil1 and "(Ouldridge)"_#Ouldridge1 for a detailed description of the oxDNA force field. NOTE: These pair styles have to be used together with the related oxDNA bond style {oxdna/fene} for the connectivity of the phosphate backbone (see also documentation of -"bond_style oxdna/fene"_bond_oxdna.html). With one exception the coefficients +"bond_style oxdna/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparametrizing the entire model. -The exception is the first coefficient after {oxdna/stk} (T=0.1 in the above example). +Exceptions are the first and second coefficient after {oxdna/stk} (seq=seqdep and T=0.1 in the above example) +and the first coefficient after {oxdna/hbond} (seq=seqdep in the above example). When using a Langevin thermostat, e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html the temperature coefficients have to be matched to the one used in the fix. Example input and data files for DNA duplexes can be found in examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. A simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. A technical report with more information on the model, the structure of the input file, the setup tool and the performance of the LAMMPS-implementation of oxDNA can be found "here"_PDF/USER-CGDNA-overview.pdf. :line [Restrictions:] These pair styles can only be used if LAMMPS was built with the USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. [Related commands:] "bond_style oxdna/fene"_bond_oxdna.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "pair_coeff"_pair_coeff.html, "bond_style oxdna2/fene"_bond_oxdna.html, "pair_style oxdna2/excv"_pair_oxdna2.html [Default:] none :line +:link(Sulc1) +[(Sulc)] P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + :link(Ouldridge-DPhil1) [(Ouldrigde-DPhil)] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). + :link(Ouldridge1) [(Ouldridge)] T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). diff --git a/doc/src/pair_oxdna2.txt b/doc/src/pair_oxdna2.txt index 1728a0bc7..2408c02d1 100644 --- a/doc/src/pair_oxdna2.txt +++ b/doc/src/pair_oxdna2.txt @@ -1,102 +1,111 @@ "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Section_commands.html#comm) :line pair_style oxdna2/excv command :h3 pair_style oxdna2/stk command :h3 pair_style oxdna2/hbond command :h3 pair_style oxdna2/xstk command :h3 pair_style oxdna2/coaxstk command :h3 pair_style oxdna2/dh command :h3 [Syntax:] pair_style style1 :pre pair_coeff * * style2 args :pre style1 = {hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh} :ul -style2 = {oxdna2/stk} or {oxdna2/dh} -args = list of arguments for these two particular styles :ul +style2 = {oxdna2/excv} or {oxdna2/stk} or {oxdna2/hbond} or {oxdna2/xstk} or {oxdna2/coaxstk} or {oxdna2/dh} +args = list of arguments for these particular styles :ul - {oxdna2/stk} args = T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + {oxdna2/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) + {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) + eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) {oxdna2/dh} args = T rhos qeff T = temperature (oxDNA units, 0.1 = 300 K) rhos = salt concentration (mole per litre) qeff = effective charge (elementary charges) :pre [Examples:] pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 :pre [Description:] The {oxdna2} pair styles compute the pairwise-additive parts of the oxDNA force field for coarse-grained modelling of DNA. The effective interaction between the nucleotides consists of potentials for the excluded volume interaction {oxdna2/excv}, the stacking {oxdna2/stk}, cross-stacking {oxdna2/xstk} and coaxial stacking interaction {oxdna2/coaxstk}, electrostatic Debye-Hueckel interaction {oxdna2/dh} as well as the hydrogen-bonding interaction {oxdna2/hbond} between complementary pairs of nucleotides on -opposite strands. +opposite strands. Average sequence or sequence-dependent stacking and base-pairing strengths +are supported "(Sulc)"_#Sulc2. The exact functional form of the pair styles is rather complex. The individual potentials consist of products of modulation factors, which themselves are constructed from a number of more basic potentials (Morse, Lennard-Jones, harmonic angle and distance) as well as quadratic smoothing and modulation terms. We refer to "(Snodin)"_#Snodin and the original oxDNA publications "(Ouldridge-DPhil)"_#Ouldridge-DPhil2 and "(Ouldridge)"_#Ouldridge2 for a detailed description of the oxDNA2 force field. NOTE: These pair styles have to be used together with the related oxDNA2 bond style {oxdna2/fene} for the connectivity of the phosphate backbone (see also documentation of -"bond_style oxdna2/fene"_bond_oxdna.html). Almost all coefficients +"bond_style oxdna2/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparametrizing the entire model. -Exceptions are the first coefficient after {oxdna2/stk} (T=0.1 in the above example) and the coefficients +Exceptions are the first and the second coefficient after {oxdna2/stk} (seq=seqdep and T=0.1 in the above example), +the first coefficient after {oxdna/hbond} (seq=seqdep in the above example) and the three coefficients after {oxdna2/dh} (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html the temperature coefficients have to be matched to the one used in the fix. Example input and data files for DNA duplexes can be found in examples/USER/cgdna/examples/oxDNA/ and /oxDNA2/. A simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA duplexes can be found in examples/USER/cgdna/util/. A technical report with more information on the model, the structure of the input file, the setup tool and the performance of the LAMMPS-implementation of oxDNA can be found "here"_PDF/USER-CGDNA-overview.pdf. :line [Restrictions:] These pair styles can only be used if LAMMPS was built with the USER-CGDNA package and the MOLECULE and ASPHERE package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. [Related commands:] "bond_style oxdna2/fene"_bond_oxdna.html, "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html, "pair_coeff"_pair_coeff.html, "bond_style oxdna/fene"_bond_oxdna.html, "pair_style oxdna/excv"_pair_oxdna.html [Default:] none :line +:link(Sulc2) +[(Sulc)] P. Sulc, F. Romano, T.E. Ouldridge, L. Rovigatti, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 137, 135101 (2012). + :link(Snodin) [(Snodin)] B.E. Snodin, F. Randisi, M. Mosayebi, et al., J. Chem. Phys. 142, 234901 (2015). :link(Ouldridge-DPhil2) [(Ouldrigde-DPhil)] T.E. Ouldridge, Coarse-grained modelling of DNA and DNA self-assembly, DPhil. University of Oxford (2011). :link(Ouldridge2) [(Ouldridge)] T.E. Ouldridge, A.A. Louis, J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011). diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 index 07409eea8..af0f96533 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/input.duplex1 @@ -1,77 +1,77 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex1 set atom * mass 3.1575 group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 # NVE ensemble fix 1 all nve/dot #fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 index e1ba51d04..3afed6b6c 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.1 @@ -1,1161 +1,1161 @@ LAMMPS (24 Mar 2017) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex1 orthogonal box = (-20 -20 -20) to (20 20 20) 1 by 1 by 1 MPI processor grid reading atoms ... 10 atoms reading velocities ... 10 velocities 10 ellipsoids scanning bonds ... 2 = max bonds/atom reading bonds ... 8 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors set atom * mass 3.1575 10 settings made for mass group all type 1 4 10 atoms in group all # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 # NVE ensemble fix 1 all nve/dot #fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.92828 ghost atom cutoff = 1.92828 binsize = 0.964142, bins = 42 42 42 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair oxdna/excv, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna/stk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna/hbond, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna/xstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna/coaxstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 4000 ekin = 0.0173888111295073 | erot = 0.0643039804300224 | epot = -14.7241260365031 | etot = -14.6424332449436 5000 ekin = 0.0264744514136619 | erot = 0.0987844033142069 | epot = -14.7676920997383 | etot = -14.6424332450104 6000 ekin = 0.0369277948556079 | erot = 0.139336571052566 | epot = -14.8186976109956 | etot = -14.6424332450875 7000 ekin = 0.04839505571915 | erot = 0.185086295692081 | epot = -14.8759145965832 | etot = -14.642433245172 8000 ekin = 0.0604909336920643 | erot = 0.235071307523532 | epot = -14.9379954864767 | etot = -14.6424332452611 9000 ekin = 0.0728137406440561 | erot = 0.288273694501538 | epot = -15.003520680497 | etot = -14.6424332453514 10000 ekin = 0.0849615563085878 | erot = 0.343654369293473 | epot = -15.0710491710418 | etot = -14.6424332454398 11000 ekin = 0.0965486715045649 | erot = 0.400187932108223 | epot = -15.1391698491357 | etot = -14.6424332455229 12000 ekin = 0.10722146628289 | erot = 0.456896095459165 | epot = -15.20655080734 | etot = -14.642433245598 13000 ekin = 0.116672809719548 | erot = 0.512877765427643 | epot = -15.2719838208099 | etot = -14.6424332456627 14000 ekin = 0.12465407373104 | erot = 0.567333962045116 | epot = -15.3344212814913 | etot = -14.6424332457151 15000 ekin = 0.13098393968427 | erot = 0.619586028256667 | epot = -15.3930032136954 | etot = -14.6424332457544 16000 ekin = 0.135553354544872 | erot = 0.669086028489761 | epot = -15.447072628815 | etot = -14.6424332457804 17000 ekin = 0.138326263958247 | erot = 0.715418858085449 | epot = -15.4961783678372 | etot = -14.6424332457935 18000 ekin = 0.139336096664052 | erot = 0.758296324627745 | epot = -15.5400656670872 | etot = -14.6424332457954 19000 ekin = 0.138678360045177 | erot = 0.797544234275864 | epot = -15.5786558401088 | etot = -14.6424332457878 20000 ekin = 0.136500074655373 | erot = 0.83308420441103 | epot = -15.6120175248394 | etot = -14.642433245773 21000 ekin = 0.132987065285671 | erot = 0.864912408452581 | epot = -15.6403327194916 | etot = -14.6424332457533 22000 ekin = 0.128350288213556 | erot = 0.893077649557994 | epot = -15.6638611835027 | etot = -14.6424332457311 23000 ekin = 0.122812385135508 | erot = 0.917661024683964 | epot = -15.6829066555277 | etot = -14.6424332457083 24000 ekin = 0.116595521408284 | erot = 0.938759014332096 | epot = -15.6977877814267 | etot = -14.6424332456863 25000 ekin = 0.109911323474816 | erot = 0.956471207347236 | epot = -15.7088157764882 | etot = -14.6424332456662 26000 ekin = 0.102953426207644 | erot = 0.970893163953198 | epot = -15.7162798358091 | etot = -14.6424332456483 27000 ekin = 0.0958928250746637 | erot = 0.982114250194049 | epot = -15.7204403209013 | etot = -14.6424332456326 28000 ekin = 0.0888759410950343 | erot = 0.990219731539835 | epot = -15.7215289182535 | etot = -14.6424332456186 29000 ekin = 0.0820250748773376 | erot = 0.995296041202909 | epot = -15.719754361686 | etot = -14.6424332456058 30000 ekin = 0.0754407616839748 | erot = 0.997437949320991 | epot = -15.7153119565981 | etot = -14.6424332455932 31000 ekin = 0.0692054432610605 | erot = 0.996756332762285 | epot = -15.7083950216035 | etot = -14.6424332455802 32000 ekin = 0.0633878377978472 | erot = 0.993385345349211 | epot = -15.699206428713 | etot = -14.6424332455659 33000 ekin = 0.0580474070871663 | erot = 0.987487973309961 | epot = -15.6879686259471 | etot = -14.64243324555 34000 ekin = 0.0532383791888181 | erot = 0.979259192921736 | epot = -15.6749308176426 | etot = -14.642433245532 35000 ekin = 0.0490128758307997 | erot = 0.968926197407215 | epot = -15.66037231875 | etot = -14.642433245512 36000 ekin = 0.0454228081410747 | erot = 0.95674540962595 | epot = -15.6446014632576 | etot = -14.6424332454906 37000 ekin = 0.0425203357176436 | erot = 0.942996238000708 | epot = -15.6279498191869 | etot = -14.6424332454685 38000 ekin = 0.0403568280949567 | erot = 0.92797176661665 | epot = -15.6107618401582 | etot = -14.6424332454466 39000 ekin = 0.0389804214212708 | erot = 0.911966804110001 | epot = -15.5933804709572 | etot = -14.642433245426 40000 ekin = 0.0384324238856422 | erot = 0.8952639595629 | epot = -15.5761296288567 | etot = -14.6424332454081 41000 ekin = 0.0387429860408521 | erot = 0.878118672838247 | epot = -15.5592949042733 | etot = -14.6424332453942 42000 ekin = 0.0399266053637504 | erot = 0.860744395135471 | epot = -15.5431042458848 | etot = -14.6424332453856 43000 ekin = 0.0419781561011205 | erot = 0.843299365355946 | epot = -15.52771076684 | etot = -14.6424332453829 44000 ekin = 0.0448701894086706 | erot = 0.825876603312506 | epot = -15.5131800381079 | etot = -14.6424332453867 45000 ekin = 0.0485521857411509 | erot = 0.808498758184836 | epot = -15.4994841893228 | etot = -14.6424332453969 46000 ekin = 0.0529522094031963 | erot = 0.791119212186772 | epot = -15.4865046670025 | etot = -14.6424332454125 47000 ekin = 0.0579809824236739 | erot = 0.773630265882115 | epot = -15.4740444937379 | etot = -14.6424332454321 48000 ekin = 0.063537784649307 | erot = 0.755878310836066 | epot = -15.4618493409392 | etot = -14.6424332454538 49000 ekin = 0.0695169124457283 | erot = 0.737684732482629 | epot = -15.4496348904038 | etot = -14.6424332454754 50000 ekin = 0.0758129058454745 | erot = 0.718870126218063 | epot = -15.4371162775588 | etot = -14.6424332454952 51000 ekin = 0.082322663864191 | erot = 0.69927859951883 | epot = -15.4240345088949 | etot = -14.6424332455119 52000 ekin = 0.0889431481334984 | erot = 0.67879880709845 | epot = -15.4101752007568 | etot = -14.6424332455248 53000 ekin = 0.0955646689255781 | erot = 0.657379086769954 | epot = -15.3953770012299 | etot = -14.6424332455344 54000 ekin = 0.102061477509349 | erot = 0.635035489168609 | epot = -15.3795302122192 | etot = -14.6424332455412 55000 ekin = 0.108282960174 | erot = 0.611853171347129 | epot = -15.3625693770671 | etot = -14.6424332455459 56000 ekin = 0.114049426281782 | erot = 0.58798294592476 | epot = -15.3444656177551 | etot = -14.6424332455485 57000 ekin = 0.119155806186856 | erot = 0.563635255923989 | epot = -15.3252243076595 | etot = -14.6424332455486 58000 ekin = 0.123384552305436 | erot = 0.539073355224011 | epot = -15.3048911530747 | etot = -14.6424332455453 59000 ekin = 0.126526300954942 | erot = 0.514606324860975 | epot = -15.2835658713528 | etot = -14.6424332455369 60000 ekin = 0.128404399836505 | erot = 0.490581338842491 | epot = -15.2614189842015 | etot = -14.6424332455225 61000 ekin = 0.128898142362338 | erot = 0.46737389240369 | epot = -15.2387052802676 | etot = -14.6424332455016 62000 ekin = 0.127959880290304 | erot = 0.445374820089083 | epot = -15.2157679458544 | etot = -14.642433245475 63000 ekin = 0.125622870624957 | erot = 0.424973765390021 | epot = -15.1930298814589 | etot = -14.6424332454439 64000 ekin = 0.121999044843205 | erot = 0.406539918574829 | epot = -15.1709722088285 | etot = -14.6424332454105 65000 ekin = 0.117268056619305 | erot = 0.390401831022814 | epot = -15.1501031330194 | etot = -14.6424332453773 66000 ekin = 0.111660385257246 | erot = 0.376828594080988 | epot = -15.1309222246848 | etot = -14.6424332453465 67000 ekin = 0.105437746905138 | erot = 0.366014539812675 | epot = -15.1138855320384 | etot = -14.6424332453205 68000 ekin = 0.0988737375607886 | erot = 0.3580690141562 | epot = -15.0993759970177 | etot = -14.6424332453007 69000 ekin = 0.0922368286502271 | erot = 0.353011948772473 | epot = -15.0876820227105 | etot = -14.6424332452878 70000 ekin = 0.085776901527448 | erot = 0.350775174164851 | epot = -15.0789853209745 | etot = -14.6424332452822 71000 ekin = 0.0797156921642142 | erot = 0.351208844244805 | epot = -15.0733577816926 | etot = -14.6424332452835 72000 ekin = 0.0742409440406418 | erot = 0.354092037745935 | epot = -15.0707662270776 | etot = -14.6424332452911 73000 ekin = 0.0695037498701448 | erot = 0.359146526959505 | epot = -15.0710835221334 | etot = -14.6424332453038 74000 ekin = 0.0656184497423043 | erot = 0.366052769876549 | epot = -15.0741044649392 | etot = -14.6424332453204 75000 ekin = 0.0626644690389266 | erot = 0.374467290031506 | epot = -15.07956500441 | etot = -14.6424332453396 76000 ekin = 0.0606895535086054 | erot = 0.384040683400738 | epot = -15.0871634822693 | etot = -14.64243324536 77000 ekin = 0.0597139401235012 | erot = 0.394435495890075 | epot = -15.0965826813934 | etot = -14.6424332453798 78000 ekin = 0.059735062986913 | erot = 0.405343151479082 | epot = -15.1075114598642 | etot = -14.6424332453982 79000 ekin = 0.0607324264355555 | erot = 0.416499017639937 | epot = -15.1196646894892 | etot = -14.6424332454137 80000 ekin = 0.06267229049498 | erot = 0.427694630236126 | epot = -15.1328001661568 | etot = -14.6424332454257 81000 ekin = 0.0655118235328765 | erot = 0.438786127846728 | epot = -15.1467311968131 | etot = -14.6424332454335 82000 ekin = 0.0692024020835893 | erot = 0.449698113828473 | epot = -15.1613337613493 | etot = -14.6424332454372 83000 ekin = 0.0736917936906618 | erot = 0.460422490738957 | epot = -15.1765475298665 | etot = -14.6424332454369 84000 ekin = 0.0789250526546722 | erot = 0.471012272293582 | epot = -15.1923705703818 | etot = -14.6424332454336 85000 ekin = 0.0848440878750035 | erot = 0.481570908649162 | epot = -15.2088482419522 | etot = -14.642433245428 86000 ekin = 0.0913860133254624 | erot = 0.492238169205216 | epot = -15.2260574279521 | etot = -14.6424332454214 87000 ekin = 0.0984805441200046 | erot = 0.503174014616525 | epot = -15.2440878041518 | etot = -14.6424332454153 88000 ekin = 0.106046830304297 | erot = 0.514542076496056 | epot = -15.263022152211 | etot = -14.6424332454106 89000 ekin = 0.113990204127984 | erot = 0.526494309539207 | epot = -15.2829177590758 | etot = -14.6424332454087 90000 ekin = 0.122199339151894 | erot = 0.539158097285698 | epot = -15.3037906818477 | etot = -14.6424332454101 91000 ekin = 0.130544275971403 | erot = 0.552626637865723 | epot = -15.3256041592524 | etot = -14.6424332454152 92000 ekin = 0.138875666148815 | erot = 0.566952900962156 | epot = -15.3482618125355 | etot = -14.6424332454245 93000 ekin = 0.147025440614642 | erot = 0.582146933737432 | epot = -15.3716056197897 | etot = -14.6424332454376 94000 ekin = 0.154808946847822 | erot = 0.598175891801207 | epot = -15.3954180841032 | etot = -14.6424332454542 95000 ekin = 0.162028449602152 | erot = 0.614965942453837 | epot = -15.4194276375299 | etot = -14.6424332454739 96000 ekin = 0.168477779667818 | erot = 0.632405154082029 | epot = -15.4433161792459 | etot = -14.642433245496 97000 ekin = 0.17394786302672 | erot = 0.650346631628325 | epot = -15.4667277401752 | etot = -14.6424332455201 98000 ekin = 0.178232875004242 | erot = 0.668611435745948 | epot = -15.4892775562957 | etot = -14.6424332455455 99000 ekin = 0.181136831926353 | erot = 0.686991165056211 | epot = -15.5105612425543 | etot = -14.6424332455718 100000 ekin = 0.182480533643598 | erot = 0.705250413407778 | epot = -15.5301641926495 | etot = -14.6424332455981 101000 ekin = 0.182108871451935 | erot = 0.723129571003179 | epot = -15.547671688079 | etot = -14.6424332456239 102000 ekin = 0.179898581170268 | erot = 0.740348571090314 | epot = -15.5626803979088 | etot = -14.6424332456482 103000 ekin = 0.175766517608084 | erot = 0.756612167825837 | epot = -15.5748119311039 | etot = -14.64243324567 104000 ekin = 0.169678431535445 | erot = 0.771617166851602 | epot = -15.5837288440751 | etot = -14.6424332456881 105000 ekin = 0.161658036036865 | erot = 0.785061742962005 | epot = -15.5891530247 | etot = -14.6424332457012 106000 ekin = 0.151795867650478 | erot = 0.796656613424597 | epot = -15.5908857267829 | etot = -14.6424332457078 107000 ekin = 0.140257112952727 | erot = 0.806137449197231 | epot = -15.5888278078568 | etot = -14.6424332457068 108000 ekin = 0.127287240201241 | erot = 0.813277564481104 | epot = -15.5829980503796 | etot = -14.6424332456973 109000 ekin = 0.113214025490917 | erot = 0.817899691734432 | epot = -15.573546962904 | etot = -14.6424332456787 110000 ekin = 0.0984444823805213 | erot = 0.819885578053921 | epot = -15.5607633060856 | etot = -14.6424332456512 111000 ekin = 0.0834553769364569 | erot = 0.819182262545785 | epot = -15.545070885098 | etot = -14.6424332456157 112000 ekin = 0.0687764915871027 | erot = 0.815804215094415 | epot = -15.5270139522555 | etot = -14.642433245574 113000 ekin = 0.0549665904028903 | erot = 0.809830999844441 | epot = -15.5072308357759 | etot = -14.6424332455285 114000 ekin = 0.0425830583120619 | erot = 0.801400700350953 | epot = -15.4864170041452 | etot = -14.6424332454821 115000 ekin = 0.032147280213263 | erot = 0.790699910049051 | epot = -15.4652804357003 | etot = -14.642433245438 116000 ekin = 0.024108778034577 | erot = 0.777951546674724 | epot = -15.4444935701085 | etot = -14.6424332453992 117000 ekin = 0.0188117102728931 | erot = 0.763402004774069 | epot = -15.4246469604154 | etot = -14.6424332453684 118000 ekin = 0.0164673894159043 | erot = 0.747309167856945 | epot = -15.4062098026203 | etot = -14.6424332453474 119000 ekin = 0.0171359296532898 | erot = 0.729932564575393 | epot = -15.3895017395657 | etot = -14.642433245337 120000 ekin = 0.0207190822430497 | erot = 0.711526526250247 | epot = -15.3746788538305 | etot = -14.6424332453372 121000 ekin = 0.0269649552319816 | erot = 0.692336677373422 | epot = -15.3617348779522 | etot = -14.6424332453468 122000 ekin = 0.0354839220297736 | erot = 0.672599570214091 | epot = -15.3505167376079 | etot = -14.642433245364 123000 ekin = 0.0457738626451366 | erot = 0.652544850165416 | epot = -15.3407519581971 | etot = -14.6424332453865 124000 ekin = 0.0572521324296466 | erot = 0.632399068066114 | epot = -15.3320844459074 | etot = -14.6424332454117 125000 ekin = 0.0692913736002564 | erot = 0.612390156186006 | epot = -15.324114775223 | etot = -14.6424332454368 126000 ekin = 0.0812564128172846 | erot = 0.592751635109578 | epot = -15.3164412933862 | etot = -14.6424332454593 127000 ekin = 0.0925398817823717 | erot = 0.573725774407888 | epot = -15.3086989016675 | etot = -14.6424332454772 128000 ekin = 0.102594692018529 | erot = 0.55556513894369 | epot = -15.3005930764509 | etot = -14.6424332454887 129000 ekin = 0.110961953873462 | erot = 0.538532171478003 | epot = -15.291927370844 | etot = -14.6424332454925 130000 ekin = 0.117293279472125 | erot = 0.52289666445339 | epot = -15.2826231894136 | etot = -14.642433245488 131000 ekin = 0.121366644774014 | erot = 0.508931150171021 | epot = -15.2727310404203 | etot = -14.6424332454752 132000 ekin = 0.123095155538848 | erot = 0.49690439090507 | epot = -15.2624327918984 | etot = -14.6424332454545 133000 ekin = 0.122528239670491 | erot = 0.487073282996463 | epot = -15.2520347680938 | etot = -14.6424332454268 134000 ekin = 0.119845042600695 | erot = 0.47967360116923 | epot = -15.2419518891638 | etot = -14.6424332453939 135000 ekin = 0.115340171966309 | erot = 0.474910093714588 | epot = -15.2326835110385 | etot = -14.6424332453576 136000 ekin = 0.10940241928465 | erot = 0.472946484072521 | epot = -15.2247821486777 | etot = -14.6424332453205 137000 ekin = 0.102487634021818 | erot = 0.473895929917005 | epot = -15.2188168092237 | etot = -14.6424332452849 138000 ekin = 0.0950874634047233 | erot = 0.477812435582745 | epot = -15.2153331442409 | etot = -14.6424332452534 139000 ekin = 0.0876961121512815 | erot = 0.484683617748011 | epot = -15.2148129751279 | etot = -14.6424332452286 140000 ekin = 0.0807775418431626 | erot = 0.494425108537478 | epot = -15.2176358955931 | etot = -14.6424332452125 141000 ekin = 0.0747355681577817 | erot = 0.50687677080795 | epot = -15.2240455841725 | etot = -14.6424332452068 142000 ekin = 0.0698891098450116 | erot = 0.521800821238808 | epot = -15.2341231762965 | etot = -14.6424332452127 143000 ekin = 0.0664544171866063 | erot = 0.538881922424094 | epot = -15.2477695848413 | etot = -14.6424332452306 144000 ekin = 0.0645355104692083 | erot = 0.557729316020225 | epot = -15.2646980717496 | etot = -14.6424332452602 145000 ekin = 0.0641233595162911 | erot = 0.577881111412627 | epot = -15.2844377162297 | etot = -14.6424332453008 146000 ekin = 0.0651036077515188 | erot = 0.598810893851628 | epot = -15.3063477469538 | etot = -14.6424332453507 147000 ekin = 0.0672719578973601 | erot = 0.619936843681753 | epot = -15.3296420469868 | etot = -14.6424332454077 148000 ekin = 0.0703557492692045 | erot = 0.640633538190902 | epot = -15.3534225329294 | etot = -14.6424332454693 149000 ekin = 0.0740398128642427 | erot = 0.660246523237691 | epot = -15.3767195816347 | etot = -14.6424332455328 150000 ekin = 0.0779944201058678 | erot = 0.678109590376156 | epot = -15.398537256077 | etot = -14.642433245595 151000 ekin = 0.0819030604172323 | erot = 0.693564488648094 | epot = -15.4179007947185 | etot = -14.6424332456531 152000 ekin = 0.0854878938552624 | erot = 0.705982563003889 | epot = -15.4339037025634 | etot = -14.6424332457043 153000 ekin = 0.0885310147328532 | erot = 0.714787575382088 | epot = -15.4457518358609 | etot = -14.6424332457459 154000 ekin = 0.0908901012887555 | erot = 0.719478762727528 | epot = -15.4528021097924 | etot = -14.6424332457761 155000 ekin = 0.092507570371455 | erot = 0.719653046097721 | epot = -15.4545938622626 | etot = -14.6424332457934 156000 ekin = 0.0934129479728847 | erot = 0.715025243753982 | epot = -15.4508714375239 | etot = -14.642433245797 157000 ekin = 0.0937187435779626 | erot = 0.705445163946324 | epot = -15.4415971533109 | etot = -14.6424332457866 158000 ekin = 0.0936106185393401 | erot = 0.690910554325706 | epot = -15.4269544186278 | etot = -14.6424332457627 159000 ekin = 0.0933330174010987 | erot = 0.671575051659785 | epot = -15.4073413147871 | etot = -14.6424332457262 160000 ekin = 0.0931716565242322 | erot = 0.647750492120645 | epot = -15.3833553943234 | etot = -14.6424332456785 161000 ekin = 0.0934343296231438 | erot = 0.619903194016586 | epot = -15.3557707692612 | etot = -14.6424332456215 162000 ekin = 0.0944314104804186 | erot = 0.588644098979611 | epot = -15.3255087550173 | etot = -14.6424332455572 163000 ekin = 0.0964572425739502 | erot = 0.55471294345392 | epot = -15.2936034315161 | etot = -14.6424332454882 164000 ekin = 0.0997733472806136 | erot = 0.518956918561936 | epot = -15.2611635112594 | etot = -14.6424332454169 165000 ekin = 0.104594102019911 | erot = 0.482304549422426 | epot = -15.2293318967882 | etot = -14.6424332453459 166000 ekin = 0.11107527651625 | erot = 0.445735768512381 | epot = -15.1992442903065 | etot = -14.6424332452778 167000 ekin = 0.11930559751358 | erot = 0.410249354728318 | epot = -15.1719881974571 | etot = -14.6424332452152 168000 ekin = 0.129301354725086 | erot = 0.37682904617874 | epot = -15.1485636460642 | etot = -14.6424332451604 169000 ekin = 0.14100396578975 | erot = 0.346409702527097 | epot = -15.1298469134321 | etot = -14.6424332451152 170000 ekin = 0.154280377439942 | erot = 0.319844892417961 | epot = -15.1165585149394 | etot = -14.6424332450815 171000 ekin = 0.168926178621544 | erot = 0.297877221606916 | epot = -15.109236645289 | etot = -14.6424332450606 172000 ekin = 0.184671319364511 | erot = 0.281112611137243 | epot = -15.108217175555 | etot = -14.6424332450532 173000 ekin = 0.201188345437118 | erot = 0.269999595570268 | epot = -15.1136211860672 | etot = -14.6424332450598 174000 ekin = 0.218103052207035 | erot = 0.264814547402982 | epot = -15.12535084469 | etot = -14.6424332450799 175000 ekin = 0.235007413035623 | erot = 0.265653545950115 | epot = -15.1430942040986 | etot = -14.6424332451129 176000 ekin = 0.251474534267915 | erot = 0.272431389432266 | epot = -15.1663391688573 | etot = -14.6424332451571 177000 ekin = 0.267075225143436 | erot = 0.284887984978803 | epot = -15.1943964553329 | etot = -14.6424332452107 178000 ekin = 0.281395553895287 | erot = 0.302602030915412 | epot = -15.2264308300819 | etot = -14.6424332452712 179000 ekin = 0.294054514411866 | erot = 0.325011526057904 | epot = -15.2614992858055 | etot = -14.6424332453358 180000 ekin = 0.304720692896942 | erot = 0.351440214935852 | epot = -15.2985941532343 | etot = -14.6424332454015 181000 ekin = 0.313126658918426 | erot = 0.381128639602688 | epot = -15.3366885439866 | etot = -14.6424332454655 182000 ekin = 0.319079775823621 | erot = 0.413268071114152 | epot = -15.374781092463 | etot = -14.6424332455252 183000 ekin = 0.322468290005762 | erot = 0.447035301736728 | epot = -15.4119368373208 | etot = -14.6424332455783 184000 ekin = 0.323261947554671 | erot = 0.48162615508044 | epot = -15.4473213482583 | etot = -14.6424332456231 185000 ekin = 0.321506983530827 | erot = 0.516285658867815 | epot = -15.4802258880574 | etot = -14.6424332456588 186000 ekin = 0.317316057633682 | erot = 0.550333132629112 | epot = -15.5100824359478 | etot = -14.642433245685 187000 ekin = 0.310854440590084 | erot = 0.583180936761968 | epot = -15.5364686230541 | etot = -14.642433245702 188000 ekin = 0.302324329763947 | erot = 0.614346238385429 | epot = -15.55910381386 | etot = -14.6424332457106 189000 ekin = 0.291949445197116 | erot = 0.64345577901281 | epot = -15.5778384699217 | etot = -14.6424332457118 190000 ekin = 0.279961942768254 | erot = 0.67024418570442 | epot = -15.5926393741794 | etot = -14.6424332457067 191000 ekin = 0.266593185653664 | erot = 0.694546781233348 | epot = -15.6035732125832 | etot = -14.6424332456962 192000 ekin = 0.252069141623363 | erot = 0.716288088786984 | epot = -15.6107904760917 | etot = -14.6424332456814 193000 ekin = 0.236610293254145 | erot = 0.735467302242536 | epot = -15.6145108411597 | etot = -14.642433245663 194000 ekin = 0.22043514940511 | erot = 0.75214194302714 | epot = -15.615010338074 | etot = -14.6424332456418 195000 ekin = 0.20376588009334 | erot = 0.76641079902996 | epot = -15.6126099247417 | etot = -14.6424332456184 196000 ekin = 0.186834339037366 | erot = 0.778397083250806 | epot = -15.6076646678817 | etot = -14.6424332455935 197000 ekin = 0.169886782294183 | erot = 0.788232586070618 | epot = -15.6005526139326 | etot = -14.6424332455678 198000 ekin = 0.153185871077985 | erot = 0.796043434538987 | epot = -15.5916625511591 | etot = -14.6424332455421 199000 ekin = 0.137008972987403 | erot = 0.801937915798979 | epot = -15.581380134304 | etot = -14.6424332455176 200000 ekin = 0.121642272364804 | erot = 0.805996673261661 | epot = -15.5700721911217 | etot = -14.6424332454953 201000 ekin = 0.107370722656483 | erot = 0.808265456806726 | epot = -15.5580694249396 | etot = -14.6424332454764 202000 ekin = 0.0944644042392164 | erot = 0.808750524310001 | epot = -15.5456481740113 | etot = -14.6424332454621 203000 ekin = 0.0831623790893979 | erot = 0.807416772443554 | epot = -15.5330123969865 | etot = -14.6424332454535 204000 ekin = 0.0736556272335549 | erot = 0.80418872541979 | epot = -15.5202775981049 | etot = -14.6424332454516 205000 ekin = 0.0660710401675949 | erot = 0.79895460735586 | epot = -15.50745889298 | etot = -14.6424332454565 206000 ekin = 0.0604586317681684 | erot = 0.791573809424189 | epot = -15.4944656866607 | etot = -14.6424332454683 207000 ekin = 0.0567840026883034 | erot = 0.781888054798422 | epot = -15.4811053029728 | etot = -14.642433245486 208000 ekin = 0.0549275971601569 | erot = 0.769736381379661 | epot = -15.4670972240478 | etot = -14.642433245508 209000 ekin = 0.054691444753805 | erot = 0.754973659533912 | epot = -15.4520983498196 | etot = -14.6424332455319 210000 ekin = 0.055813012677523 | erot = 0.737491764374765 | epot = -15.4357380226072 | etot = -14.6424332455549 211000 ekin = 0.0579847210238433 | erot = 0.717241838880031 | epot = -15.417659805478 | etot = -14.6424332455742 212000 ekin = 0.0608768356205362 | erot = 0.694255492639193 | epot = -15.3975655738466 | etot = -14.6424332455869 213000 ekin = 0.06416104270831 | erot = 0.668662476163316 | epot = -15.3752567644624 | etot = -14.6424332455907 214000 ekin = 0.0675321043587428 | erot = 0.64070249551798 | epot = -15.3506678454611 | etot = -14.6424332455844 215000 ekin = 0.070725533636788 | erot = 0.610729417267909 | epot = -15.3238881964721 | etot = -14.6424332455674 216000 ekin = 0.0735300437834057 | erot = 0.579207054837054 | epot = -15.2951703441606 | etot = -14.6424332455401 217000 ekin = 0.0757943994895767 | erot = 0.546696813208958 | epot = -15.2649244582023 | etot = -14.6424332455037 218000 ekin = 0.0774290394184473 | erot = 0.513838451215592 | epot = -15.2337007360942 | etot = -14.6424332454601 219000 ekin = 0.0784033323161932 | erot = 0.481325894960063 | epot = -15.2021624726878 | etot = -14.6424332454116 220000 ekin = 0.0787395495628362 | erot = 0.449880299616975 | epot = -15.1710530945401 | etot = -14.6424332453603 221000 ekin = 0.0785046319692606 | erot = 0.420222425154575 | epot = -15.1411603024325 | etot = -14.6424332453087 222000 ekin = 0.0778006814288784 | erot = 0.393045972165179 | epot = -15.1132798988531 | etot = -14.642433245259 223000 ekin = 0.0767549035403029 | erot = 0.368992968905302 | epot = -15.0881811176588 | etot = -14.6424332452132 224000 ekin = 0.0755095293719489 | erot = 0.348631757026569 | epot = -15.0665745315716 | etot = -14.6424332451731 225000 ekin = 0.0742120885680923 | erot = 0.332437700423116 | epot = -15.0490830341315 | etot = -14.6424332451403 226000 ekin = 0.0730063028703669 | erot = 0.320776497496383 | epot = -15.0362160454828 | etot = -14.6424332451161 227000 ekin = 0.072023814088989 | erot = 0.313889923623787 | epot = -15.0283469828147 | etot = -14.642433245102 228000 ekin = 0.0713769419944175 | erot = 0.31188394524302 | epot = -15.025694132336 | etot = -14.6424332450985 229000 ekin = 0.0711526728859894 | erot = 0.314719386436074 | epot = -15.0283053044287 | etot = -14.6424332451066 230000 ekin = 0.0714080974064438 | erot = 0.322205638587393 | epot = -15.0360469811206 | etot = -14.6424332451268 231000 ekin = 0.0721675361185073 | erot = 0.333998222200335 | epot = -15.0485990034776 | etot = -14.6424332451588 232000 ekin = 0.073421602289788 | erot = 0.349601270465542 | epot = -15.0654561179573 | etot = -14.6424332452019 233000 ekin = 0.0751284397495051 | erot = 0.368376135876568 | epot = -15.0859378208814 | etot = -14.6424332452553 234000 ekin = 0.0772173235430231 | erot = 0.389557254435346 | epot = -15.1092078232955 | etot = -14.6424332453172 235000 ekin = 0.0795947059788063 | erot = 0.412276079792834 | epot = -15.1343040311561 | etot = -14.6424332453845 236000 ekin = 0.0821526186131156 | erot = 0.435593295650787 | epot = -15.1601791597182 | etot = -14.6424332454543 237000 ekin = 0.084779101422344 | erot = 0.458538653868273 | epot = -15.1857510008135 | etot = -14.6424332455229 238000 ekin = 0.0873700423841441 | erot = 0.480156759890549 | epot = -15.2099600478608 | etot = -14.6424332455861 239000 ekin = 0.0898415153120331 | erot = 0.499556095556538 | epot = -15.2318308565087 | etot = -14.6424332456401 240000 ekin = 0.0921414623518645 | erot = 0.515957735404849 | epot = -15.2505324434381 | etot = -14.6424332456814 241000 ekin = 0.0942594490127862 | erot = 0.528739776890127 | epot = -15.2654324716098 | etot = -14.6424332457069 242000 ekin = 0.0962332805866192 | erot = 0.537473606139427 | epot = -15.276140132441 | etot = -14.6424332457149 243000 ekin = 0.0981515319325858 | erot = 0.541948785982857 | epot = -15.2825335636204 | etot = -14.642433245705 244000 ekin = 0.100151482350114 | erot = 0.542184479376275 | epot = -15.2847692074041 | etot = -14.6424332456777 245000 ekin = 0.102412491094951 | erot = 0.538426702319034 | epot = -15.2832724390489 | etot = -14.642433245635 246000 ekin = 0.105145395544293 | erot = 0.531132085866979 | epot = -15.2787107269906 | etot = -14.6424332455793 247000 ekin = 0.108578961411821 | erot = 0.52093999420686 | epot = -15.271952201133 | etot = -14.6424332455143 248000 ekin = 0.112944688754725 | erot = 0.50863565229471 | epot = -15.2640135864931 | etot = -14.6424332454436 249000 ekin = 0.118461348905719 | erot = 0.495107336752391 | epot = -15.2560019310293 | etot = -14.6424332453712 250000 ekin = 0.125320510714173 | erot = 0.481300713195434 | epot = -15.2490544692103 | etot = -14.6424332453007 251000 ekin = 0.133674056956427 | erot = 0.468173145421896 | epot = -15.2442804476139 | etot = -14.6424332452356 252000 ekin = 0.143624355874461 | erot = 0.456650355971834 | epot = -15.2427079570251 | etot = -14.6424332451788 253000 ekin = 0.155217400156353 | erot = 0.447587277163379 | epot = -15.2452379224523 | etot = -14.6424332451326 254000 ekin = 0.168438906846637 | erot = 0.441734376015244 | epot = -15.2526065279605 | etot = -14.6424332450987 255000 ekin = 0.183213121646734 | erot = 0.439710227351439 | epot = -15.2653565940763 | etot = -14.6424332450781 256000 ekin = 0.199403908834921 | erot = 0.441980689731424 | epot = -15.283817843638 | etot = -14.6424332450717 257000 ekin = 0.216817638464824 | erot = 0.448844730303074 | epot = -15.3080956138475 | etot = -14.6424332450796 258000 ekin = 0.235207399038843 | erot = 0.460426746273175 | epot = -15.3380673904137 | etot = -14.6424332451017 259000 ekin = 0.254278151369354 | erot = 0.476675120646266 | epot = -15.3733865171527 | etot = -14.6424332451371 260000 ekin = 0.273692576680278 | erot = 0.497366691704049 | epot = -15.4134925135692 | etot = -14.6424332451849 261000 ekin = 0.293077534076593 | erot = 0.522116767902341 | epot = -15.4576275472227 | etot = -14.6424332452438 262000 ekin = 0.312031202024041 | erot = 0.550394247117889 | epot = -15.5048586944538 | etot = -14.6424332453119 263000 ekin = 0.330131107619666 | erot = 0.58154128199589 | epot = -15.5541056350029 | etot = -14.6424332453873 264000 ekin = 0.346943319973835 | erot = 0.614796773442864 | epot = -15.6041733388843 | etot = -14.6424332454676 265000 ekin = 0.36203307825833 | erot = 0.649322794992431 | epot = -15.6537891188012 | etot = -14.6424332455505 266000 ekin = 0.374977027500473 | erot = 0.684232889055386 | epot = -15.7016431621889 | etot = -14.6424332456331 267000 ekin = 0.385377045185273 | erot = 0.718621072058621 | epot = -15.7464313629566 | etot = -14.6424332457127 268000 ekin = 0.392875374680177 | erot = 0.751590369461549 | epot = -15.7868989899282 | etot = -14.6424332457865 269000 ekin = 0.397170471139152 | erot = 0.782279784272065 | epot = -15.8218835012632 | etot = -14.6424332458519 270000 ekin = 0.398032662028036 | erot = 0.809888771673587 | epot = -15.8503546796086 | etot = -14.642433245907 271000 ekin = 0.395318487598681 | erot = 0.833698516709737 | epot = -15.8714502502579 | etot = -14.6424332459495 272000 ekin = 0.388982474352113 | erot = 0.853089551908481 | epot = -15.8845052722386 | etot = -14.642433245978 273000 ekin = 0.379085147931406 | erot = 0.867555470405084 | epot = -15.8890738643282 | etot = -14.6424332459917 274000 ekin = 0.36579632219322 | erot = 0.876712662629334 | epot = -15.8849422308128 | etot = -14.6424332459903 275000 ekin = 0.349393082921511 | erot = 0.880306121913819 | epot = -15.8721324508092 | etot = -14.6424332459739 276000 ekin = 0.330252358905648 | erot = 0.878211432148985 | epot = -15.8508970369982 | etot = -14.6424332459435 277000 ekin = 0.308838461220188 | erot = 0.870433084876957 | epot = -15.8217047919976 | etot = -14.6424332459005 278000 ekin = 0.285686394604086 | erot = 0.857099294885159 | epot = -15.7852189353358 | etot = -14.6424332458466 279000 ekin = 0.261382042766412 | erot = 0.838453513181032 | epot = -15.7422688017312 | etot = -14.6424332457837 280000 ekin = 0.23654047332595 | erot = 0.814842890587961 | epot = -15.6938166096284 | etot = -14.6424332457145 281000 ekin = 0.211783602608016 | erot = 0.78670403285839 | epot = -15.6409208811076 | etot = -14.6424332456411 282000 ekin = 0.187718337271894 | erot = 0.754546508157669 | epot = -15.5846980909958 | etot = -14.6424332455662 283000 ekin = 0.164916115090795 | erot = 0.718934708845181 | epot = -15.5262840694281 | etot = -14.6424332454921 284000 ekin = 0.143894549221715 | erot = 0.680468811939352 | epot = -15.4667966065823 | etot = -14.6424332454213 285000 ekin = 0.125101678372295 | erot = 0.639765701847641 | epot = -15.4073006255757 | etot = -14.6424332453557 286000 ekin = 0.108903164107394 | erot = 0.597440790010453 | epot = -15.3487771994148 | etot = -14.6424332452969 287000 ekin = 0.0955726645551815 | erot = 0.554091668604978 | epot = -15.2920975784066 | etot = -14.6424332452464 288000 ekin = 0.0852855448006968 | erot = 0.510284456822097 | epot = -15.2380032468277 | etot = -14.6424332452049 289000 ekin = 0.07811604131029 | erot = 0.466543535623142 | epot = -15.1870928221065 | etot = -14.6424332451731 290000 ekin = 0.0740379578618433 | erot = 0.423345127589082 | epot = -15.1398163306018 | etot = -14.6424332451509 291000 ekin = 0.072928910063375 | erot = 0.381114879437431 | epot = -15.0964770346385 | etot = -14.6424332451377 292000 ekin = 0.0745780357927571 | erot = 0.340229271737873 | epot = -15.0572405526631 | etot = -14.6424332451325 293000 ekin = 0.0786969407539254 | erot = 0.301020346548472 | epot = -15.0221505324365 | etot = -14.6424332451341 294000 ekin = 0.0849334564702411 | erot = 0.263782947588667 | epot = -14.9911496491996 | etot = -14.6424332451407 295000 ekin = 0.0928875723607584 | erot = 0.228783448806939 | epot = -14.9641042663184 | etot = -14.6424332451507 296000 ekin = 0.102128697507195 | erot = 0.19626884038738 | epot = -14.9408307830571 | etot = -14.6424332451625 297000 ekin = 0.112213252496717 | erot = 0.166475068218863 | epot = -14.9211215658901 | etot = -14.6424332451745 298000 ekin = 0.122701527066801 | erot = 0.139633685446912 | epot = -14.9047684576991 | etot = -14.6424332451854 299000 ekin = 0.13317279291057 | erot = 0.115976150690173 | epot = -14.8915821887951 | etot = -14.6424332451943 300000 ekin = 0.143237839707087 | erot = 0.0957354521215326 | epot = -14.8814065370293 | etot = -14.6424332452007 301000 ekin = 0.152548387988438 | erot = 0.0791450908732747 | epot = -14.8741267240661 | etot = -14.6424332452044 302000 ekin = 0.160803184299453 | erot = 0.0664357608561943 | epot = -14.8696721903613 | etot = -14.6424332452057 303000 ekin = 0.167750948486611 | erot = 0.0578302677257495 | epot = -14.868014461417 | etot = -14.6424332452046 304000 ekin = 0.173190665587053 | erot = 0.0535373136372916 | epot = -14.8691612244265 | etot = -14.6424332452022 305000 ekin = 0.176969952948865 | erot = 0.0537447402909072 | epot = -14.8731479384385 | etot = -14.6424332451988 306000 ekin = 0.178982363290529 | erot = 0.0586126977876584 | epot = -14.8800283062732 | etot = -14.642433245195 307000 ekin = 0.179164502944002 | erot = 0.0682670321056827 | epot = -14.8898647802413 | etot = -14.6424332451916 308000 ekin = 0.177493763288021 | erot = 0.0827930029186529 | epot = -14.9027200113955 | etot = -14.6424332451889 309000 ekin = 0.173987301150961 | erot = 0.102229291870645 | epot = -14.9186498382089 | etot = -14.6424332451873 310000 ekin = 0.168702678647172 | erot = 0.126562162216051 | epot = -14.9376980860502 | etot = -14.642433245187 311000 ekin = 0.16174029700891 | erot = 0.155719593406526 | epot = -14.9598931356034 | etot = -14.642433245188 312000 ekin = 0.15324744012492 | erot = 0.189565237977728 | epot = -14.985245923293 | etot = -14.6424332451904 313000 ekin = 0.14342338999696 | erot = 0.227892126760383 | epot = -15.0137487619518 | etot = -14.6424332451944 314000 ekin = 0.132524706018464 | erot = 0.270416174780403 | epot = -15.0453741259986 | etot = -14.6424332451998 315000 ekin = 0.120869409552541 | erot = 0.31676970828902 | epot = -15.0800723630488 | etot = -14.6424332452072 316000 ekin = 0.108838546104728 | erot = 0.366495437994318 | epot = -15.1177672293161 | etot = -14.642433245217 317000 ekin = 0.0968734934277246 | erot = 0.419041536809129 | epot = -15.1583482754668 | etot = -14.6424332452299 318000 ekin = 0.0854675378549793 | erot = 0.47375872576408 | epot = -15.2016595088657 | etot = -14.6424332452467 319000 ekin = 0.0751507271451901 | erot = 0.529900497448216 | epot = -15.247484469862 | etot = -14.6424332452686 320000 ekin = 0.0664678443364345 | erot = 0.586627760739854 | epot = -15.2955288503729 | etot = -14.6424332452966 321000 ekin = 0.0599504590563252 | erot = 0.643019202691537 | epot = -15.3454029070798 | etot = -14.6424332453319 322000 ekin = 0.0560852142800011 | erot = 0.698088453267024 | epot = -15.3966069129217 | etot = -14.6424332453747 323000 ekin = 0.0552815181248971 | erot = 0.750808639916102 | epot = -15.4485234034659 | etot = -14.6424332454249 324000 ekin = 0.057842325520568 | erot = 0.800144112657426 | epot = -15.5004196836595 | etot = -14.6424332454815 325000 ekin = 0.0639414864634492 | erot = 0.845088070114938 | epot = -15.5514628021208 | etot = -14.6424332455424 326000 ekin = 0.0736101694210054 | erot = 0.884703689967212 | epot = -15.6007471049934 | etot = -14.6424332456052 327000 ekin = 0.0867333560896964 | erot = 0.91816541981297 | epot = -15.6473320215697 | etot = -14.642433245667 328000 ekin = 0.103055779603987 | erot = 0.944796600223873 | epot = -15.6902856255527 | etot = -14.6424332457249 329000 ekin = 0.12219544617078 | erot = 0.964099781594463 | epot = -15.7287284735416 | etot = -14.6424332457764 330000 ekin = 0.143662406710238 | erot = 0.975776996237359 | epot = -15.7618726487672 | etot = -14.6424332458196 331000 ekin = 0.166880785133575 | erot = 0.979738667517989 | epot = -15.7890526985047 | etot = -14.6424332458532 332000 ekin = 0.191212923969923 | erot = 0.976101405902871 | epot = -15.8097475757491 | etot = -14.6424332458763 333000 ekin = 0.215985355319577 | erot = 0.965176233539036 | epot = -15.8235948347474 | etot = -14.6424332458887 334000 ekin = 0.240516656831147 | erot = 0.947449485112495 | epot = -15.8303993878336 | etot = -14.64243324589 335000 ekin = 0.264146896086235 | erot = 0.923558676868035 | epot = -15.8301388188342 | etot = -14.6424332458799 336000 ekin = 0.286267467754231 | erot = 0.894265184760612 | epot = -15.8229658983734 | etot = -14.6424332458586 337000 ekin = 0.306349134750088 | erot = 0.860424939336672 | epot = -15.809207319913 | etot = -14.6424332458262 338000 ekin = 0.323965497674696 | erot = 0.822957838322753 | epot = -15.7893565817813 | etot = -14.6424332457838 339000 ekin = 0.338809250788985 | erot = 0.782816380150479 | epot = -15.7640588766724 | etot = -14.6424332457329 340000 ekin = 0.35069944423374 | erot = 0.740954141303117 | epot = -15.7340868312125 | etot = -14.6424332456757 341000 ekin = 0.359579293536495 | erot = 0.698295027831847 | epot = -15.700307566983 | etot = -14.6424332456147 342000 ekin = 0.365505462154926 | erot = 0.655704542034982 | epot = -15.6636432497426 | etot = -14.6424332455527 343000 ekin = 0.368630832661383 | erot = 0.613964463465552 | epot = -15.6250285416195 | etot = -14.6424332454926 344000 ekin = 0.369183369589215 | erot = 0.573752273080787 | epot = -15.5853688881069 | etot = -14.6424332454369 345000 ekin = 0.367443732824289 | erot = 0.535626361233146 | epot = -15.5455033394448 | etot = -14.6424332453874 346000 ekin = 0.36372393313177 | erot = 0.500017626276193 | epot = -15.5061748047535 | etot = -14.6424332453455 347000 ekin = 0.358348705277679 | erot = 0.467227585427262 | epot = -15.4680095360169 | etot = -14.642433245312 348000 ekin = 0.351640582954838 | erot = 0.437432666908102 | epot = -15.4315064951499 | etot = -14.642433245287 349000 ekin = 0.343909024694815 | erot = 0.410693986169929 | epot = -15.3970362561344 | etot = -14.6424332452696 350000 ekin = 0.335443435968793 | erot = 0.386971649880727 | epot = -15.3648483311092 | etot = -14.6424332452597 351000 ekin = 0.326509584093778 | erot = 0.366142474251511 | epot = -15.3350853036005 | etot = -14.6424332452552 352000 ekin = 0.317348699022207 | erot = 0.34801993040111 | epot = -15.3078018746784 | etot = -14.6424332452551 353000 ekin = 0.30817846664876 | erot = 0.332375117501944 | epot = -15.2829868294085 | etot = -14.6424332452578 354000 ekin = 0.299195119854399 | erot = 0.318957598139001 | epot = -15.2605859632553 | etot = -14.6424332452619 355000 ekin = 0.290575888248862 | erot = 0.307515001370356 | epot = -15.2405241348854 | etot = -14.6424332452662 356000 ekin = 0.282481160312497 | erot = 0.29781040621721 | epot = -15.2227248117992 | etot = -14.6424332452695 357000 ekin = 0.275055828993789 | erot = 0.289636664277857 | epot = -15.2071257385429 | etot = -14.6424332452713 358000 ekin = 0.26842942725494 | erot = 0.282827006912222 | epot = -15.1936896794383 | etot = -14.6424332452711 359000 ekin = 0.262714810201762 | erot = 0.277261507858003 | epot = -15.1824095633288 | etot = -14.642433245269 360000 ekin = 0.258005302569436 | erot = 0.272869227748658 | epot = -15.1733077755836 | etot = -14.6424332452655 361000 ekin = 0.254370400621781 | erot = 0.269626137802017 | epot = -15.1664297836851 | etot = -14.6424332452613 362000 ekin = 0.251850290178651 | erot = 0.267549186087959 | epot = -15.1618327215239 | etot = -14.6424332452573 363000 ekin = 0.250449609862751 | erot = 0.266687109597485 | epot = -15.159569964715 | etot = -14.6424332452548 364000 ekin = 0.250131041863336 | erot = 0.267108788857729 | epot = -15.1596730759762 | etot = -14.6424332452551 365000 ekin = 0.250809442162066 | erot = 0.268890073928026 | epot = -15.1621327613494 | etot = -14.6424332452593 366000 ekin = 0.25234731876335 | erot = 0.272100073006091 | epot = -15.1668806370379 | etot = -14.6424332452684 367000 ekin = 0.254552520178511 | erot = 0.276787886819413 | epot = -15.1737736522811 | etot = -14.6424332452832 368000 ekin = 0.257178996153298 | erot = 0.282970699523766 | epot = -15.1825829409812 | etot = -14.6424332453042 369000 ekin = 0.259931424908708 | erot = 0.29062401114344 | epot = -15.1929886813832 | etot = -14.642433245331 370000 ekin = 0.262474349326632 | erot = 0.299674631814998 | epot = -15.2045822265049 | etot = -14.6424332453633 371000 ekin = 0.264446209428301 | erot = 0.309996869297344 | epot = -15.2168763241253 | etot = -14.6424332453996 372000 ekin = 0.265478281861433 | erot = 0.321412142686654 | epot = -15.2293236699864 | etot = -14.6424332454383 373000 ekin = 0.265218028290041 | erot = 0.333692059448718 | epot = -15.2413433332161 | etot = -14.6424332454774 374000 ekin = 0.26335572124772 | erot = 0.346564809671271 | epot = -15.2523537764331 | etot = -14.6424332455141 375000 ekin = 0.259652497500777 | erot = 0.359724567998165 | epot = -15.2618103110451 | etot = -14.6424332455462 376000 ekin = 0.253967268934319 | erot = 0.372843454384699 | epot = -15.2692439688902 | etot = -14.6424332455711 377000 ekin = 0.246279333497663 | erot = 0.385585491299193 | epot = -15.2742980703837 | etot = -14.6424332455868 378000 ekin = 0.236703249874173 | erot = 0.397621906702965 | epot = -15.2767584021691 | etot = -14.642433245592 379000 ekin = 0.22549275694072 | erot = 0.408647066936832 | epot = -15.2765730694637 | etot = -14.6424332455862 380000 ekin = 0.213031377534934 | erot = 0.418394279001949 | epot = -15.2738589021069 | etot = -14.64243324557 381000 ekin = 0.19980887731166 | erot = 0.426650676217107 | epot = -15.2688927990735 | etot = -14.6424332455448 382000 ekin = 0.186384809014969 | erot = 0.433270396060972 | epot = -15.2620884505889 | etot = -14.642433245513 383000 ekin = 0.173342616140343 | erot = 0.4381852790555 | epot = -15.2539611406731 | etot = -14.6424332454773 384000 ekin = 0.161239700828087 | erot = 0.441412371407271 | epot = -15.2450853176757 | etot = -14.6424332454403 385000 ekin = 0.15055995464474 | erot = 0.443057612556821 | epot = -15.2360508126064 | etot = -14.6424332454049 386000 ekin = 0.141675129696877 | erot = 0.443315241526503 | epot = -15.2274236165962 | etot = -14.6424332453728 387000 ekin = 0.134820015696259 | erot = 0.442462667351556 | epot = -15.2197159283931 | etot = -14.6424332453452 388000 ekin = 0.130083976412379 | erot = 0.44085081351593 | epot = -15.2133680352507 | etot = -14.6424332453224 389000 ekin = 0.12741857023722 | erot = 0.43889024628032 | epot = -15.2087420618216 | etot = -14.6424332453041 390000 ekin = 0.126658423092956 | erot = 0.43703370208669 | epot = -15.2061253704692 | etot = -14.6424332452895 391000 ekin = 0.127550804261056 | erot = 0.435755902066133 | epot = -15.2057399516053 | etot = -14.6424332452781 392000 ekin = 0.129788752936039 | erot = 0.435531744058152 | epot = -15.2077537422634 | etot = -14.6424332452692 393000 ekin = 0.133043055316541 | erot = 0.43681406507717 | epot = -15.2122903656559 | etot = -14.6424332452622 394000 ekin = 0.136989561466299 | erot = 0.440012156509965 | epot = -15.2194349632336 | etot = -14.6424332452574 395000 ekin = 0.141329833042564 | erot = 0.445472096884898 | epot = -15.2292351751821 | etot = -14.6424332452547 396000 ekin = 0.145804542777373 | erot = 0.45345976764831 | epot = -15.2416975556805 | etot = -14.6424332452548 397000 ekin = 0.150200153188676 | erot = 0.464147173461378 | epot = -15.2567805719085 | etot = -14.6424332452585 398000 ekin = 0.154350089766152 | erot = 0.477602441558481 | epot = -15.2743857765906 | etot = -14.642433245266 399000 ekin = 0.158131920622366 | erot = 0.493783661155649 | epot = -15.2943488270562 | etot = -14.6424332452782 400000 ekin = 0.161462056173796 | erot = 0.512536568006325 | epot = -15.3164318694755 | etot = -14.6424332452953 401000 ekin = 0.164289301181072 | erot = 0.533595989002473 | epot = -15.3403185355012 | etot = -14.6424332453177 402000 ekin = 0.166588323050693 | erot = 0.556590928839834 | epot = -15.3656124972355 | etot = -14.642433245345 403000 ekin = 0.168353810379696 | erot = 0.581053183644485 | epot = -15.3918402394011 | etot = -14.6424332453769 404000 ekin = 0.169595821301193 | erot = 0.606429376023291 | epot = -15.4184584427372 | etot = -14.6424332454127 405000 ekin = 0.170336578562018 | erot = 0.63209629254071 | epot = -15.444866116554 | etot = -14.6424332454513 406000 ekin = 0.170608761978812 | erot = 0.65737934451496 | epot = -15.4704213519851 | etot = -14.6424332454913 407000 ekin = 0.170455178567329 | erot = 0.681573854094723 | epot = -15.4944622781935 | etot = -14.6424332455315 408000 ekin = 0.169929554809759 | erot = 0.703968692151394 | epot = -15.5163314925311 | etot = -14.64243324557 409000 ekin = 0.169098093451394 | erot = 0.723871579521683 | epot = -15.5354029185781 | etot = -14.6424332456051 410000 ekin = 0.168041369040759 | erot = 0.740635137248624 | epot = -15.5511097519242 | etot = -14.6424332456348 411000 ekin = 0.166856102809036 | erot = 0.753682569971393 | epot = -15.5629719184382 | etot = -14.6424332456577 412000 ekin = 0.165656359033239 | erot = 0.762531725093238 | epot = -15.5706213297988 | etot = -14.6424332456724 413000 ekin = 0.164573741711749 | erot = 0.766816218739624 | epot = -15.5738232061291 | etot = -14.6424332456777 414000 ekin = 0.163756240957875 | erot = 0.766302377571564 | epot = -15.5724918642026 | etot = -14.6424332456732 415000 ekin = 0.163365479945837 | erot = 0.76090092022446 | epot = -15.5666996458289 | etot = -14.6424332456586 416000 ekin = 0.16357224009456 | erot = 0.750672586698944 | epot = -15.556678072428 | etot = -14.6424332456345 417000 ekin = 0.164550286199954 | erot = 0.7358272978906 | epot = -15.5428108296923 | etot = -14.6424332456018 418000 ekin = 0.166468663393413 | erot = 0.716716857299939 | epot = -15.5256187662552 | etot = -14.6424332455618 419000 ekin = 0.169482781127082 | erot = 0.693821649098591 | epot = -15.5057376757421 | etot = -14.6424332455164 420000 ekin = 0.173724722667737 | erot = 0.66773219168281 | epot = -15.4838901598182 | etot = -14.6424332454677 421000 ekin = 0.179293310761201 | erot = 0.639126725581016 | epot = -15.4608532817598 | etot = -14.6424332454176 422000 ekin = 0.18624451452154 | erot = 0.608746211198834 | epot = -15.437423971089 | etot = -14.6424332453687 423000 ekin = 0.194582798147166 | erot = 0.577368165576623 | epot = -15.4143842090466 | etot = -14.6424332453228 424000 ekin = 0.204253993032127 | erot = 0.545780680985215 | epot = -15.3924679192995 | etot = -14.6424332452822 425000 ekin = 0.215140228919709 | erot = 0.514757766830984 | epot = -15.3723312409989 | etot = -14.6424332452482 426000 ekin = 0.227057395200028 | erot = 0.485036881514174 | epot = -15.354527521936 | etot = -14.6424332452218 427000 ekin = 0.239755526228602 | erot = 0.457299221560653 | epot = -15.3394879929934 | etot = -14.6424332452042 428000 ekin = 0.252922416271923 | erot = 0.432153058134052 | epot = -15.3275087196016 | etot = -14.6424332451956 429000 ekin = 0.266190667181531 | erot = 0.410120192007372 | epot = -15.3187441043849 | etot = -14.642433245196 430000 ekin = 0.279148248287616 | erot = 0.391625457761957 | epot = -15.3132069512549 | etot = -14.6424332452053 431000 ekin = 0.291352495295092 | erot = 0.376989149810484 | epot = -15.3107748903279 | etot = -14.6424332452223 432000 ekin = 0.302347287571197 | erot = 0.366422254466197 | epot = -15.311202787284 | etot = -14.6424332452466 433000 ekin = 0.311682921771834 | erot = 0.360024429012416 | epot = -15.3141405960599 | etot = -14.6424332452756 434000 ekin = 0.318937954387398 | erot = 0.357784738270779 | epot = -15.3191559379664 | etot = -14.6424332453082 435000 ekin = 0.323742037714837 | erot = 0.359585207272863 | epot = -15.3257604903308 | etot = -14.6424332453431 436000 ekin = 0.325798554031316 | erot = 0.365207245305789 | epot = -15.3334390447156 | etot = -14.6424332453785 437000 ekin = 0.324905697097303 | erot = 0.374340922349983 | epot = -15.3416798648586 | etot = -14.6424332454113 438000 ekin = 0.320974589858357 | erot = 0.386596930160468 | epot = -15.3500047654588 | etot = -14.64243324544 439000 ekin = 0.314043077746361 | erot = 0.401520852185505 | epot = -15.3579971753956 | etot = -14.6424332454637 440000 ekin = 0.304283988020539 | erot = 0.41860913221399 | epot = -15.3653263657148 | etot = -14.6424332454802 441000 ekin = 0.292006859111611 | erot = 0.437325916193047 | epot = -15.3717660207934 | etot = -14.6424332454888 442000 ekin = 0.277652365815072 | erot = 0.457119792518877 | epot = -15.3772054038232 | etot = -14.6424332454893 443000 ekin = 0.261778853590747 | erot = 0.477439412175799 | epot = -15.3816515112488 | etot = -14.6424332454822 444000 ekin = 0.245040553434245 | erot = 0.497747053376455 | epot = -15.3852208522799 | etot = -14.6424332454692 445000 ekin = 0.22815726042029 | erot = 0.517529408202492 | epot = -15.3881199140742 | etot = -14.6424332454515 446000 ekin = 0.211875681729375 | erot = 0.536305196856599 | epot = -15.3906141240179 | etot = -14.6424332454319 447000 ekin = 0.196923472681452 | erot = 0.553629632753462 | epot = -15.3929863508487 | etot = -14.6424332454138 448000 ekin = 0.183958277880794 | erot = 0.569096233370998 | epot = -15.3954877566523 | etot = -14.6424332454005 449000 ekin = 0.173515771313212 | erot = 0.582336947151654 | epot = -15.3982859638601 | etot = -14.6424332453953 450000 ekin = 0.16596236119942 | erot = 0.593021970145928 | epot = -15.4014175767459 | etot = -14.6424332454006 451000 ekin = 0.161459280835239 | erot = 0.600860851249478 | epot = -15.4047533775022 | etot = -14.6424332454175 452000 ekin = 0.159944578253891 | erot = 0.605606408076375 | epot = -15.4079842317757 | etot = -14.6424332454454 453000 ekin = 0.161137653115343 | erot = 0.607062496368088 | epot = -15.410633394965 | etot = -14.6424332454816 454000 ekin = 0.164567591513362 | erot = 0.605095779306127 | epot = -15.4120966163413 | etot = -14.6424332455218 455000 ekin = 0.169622334209561 | erot = 0.599650455421312 | epot = -15.4117060351916 | etot = -14.6424332455607 456000 ekin = 0.175611802350684 | erot = 0.59076370289457 | epot = -15.4088087508384 | etot = -14.6424332455932 457000 ekin = 0.181835621982265 | erot = 0.578578749363215 | epot = -15.4028476169601 | etot = -14.6424332456146 458000 ekin = 0.187645727030889 | erot = 0.563352302649359 | epot = -15.3934312753016 | etot = -14.6424332456214 459000 ekin = 0.192495880384906 | erot = 0.545453717149624 | epot = -15.380382843147 | etot = -14.6424332456124 460000 ekin = 0.195973381637233 | erot = 0.52535459771201 | epot = -15.3637612249374 | etot = -14.6424332455881 461000 ekin = 0.197811920991221 | erot = 0.503609203464267 | epot = -15.3438543700064 | etot = -14.642433245551 462000 ekin = 0.197887724919133 | erot = 0.480827560284759 | epot = -15.3211485307077 | etot = -14.6424332455038 463000 ekin = 0.196203198485173 | erot = 0.457644248439117 | epot = -15.2962806923751 | etot = -14.6424332454508 464000 ekin = 0.192863034125905 | erot = 0.434686220431875 | epot = -15.2699824999537 | etot = -14.6424332453959 465000 ekin = 0.188047435822221 | erot = 0.412542760093999 | epot = -15.2430234412586 | etot = -14.6424332453424 466000 ekin = 0.181986107552774 | erot = 0.391740010674855 | epot = -15.2161593635207 | etot = -14.6424332452931 467000 ekin = 0.174935400197985 | erot = 0.372721626737699 | epot = -15.1900902721857 | etot = -14.64243324525 468000 ekin = 0.167159826102144 | erot = 0.355836258353897 | epot = -15.1654293296704 | etot = -14.6424332452144 469000 ekin = 0.15891821802259 | erot = 0.341331890767446 | epot = -15.1426833539768 | etot = -14.6424332451868 470000 ekin = 0.150454185653208 | erot = 0.329356584635644 | epot = -15.1222440154559 | etot = -14.642433245167 471000 ekin = 0.141990180749418 | erot = 0.319964871778395 | epot = -15.1043882976824 | etot = -14.6424332451546 472000 ekin = 0.133724353868212 | erot = 0.313128906246322 | epot = -15.089286505263 | etot = -14.6424332451484 473000 ekin = 0.125829398101873 | erot = 0.308753392325049 | epot = -15.0770160355744 | etot = -14.6424332451474 474000 ekin = 0.11845266636319 | erot = 0.306693264414359 | epot = -15.0675791759278 | etot = -14.6424332451502 475000 ekin = 0.111716976218895 | erot = 0.306773053291037 | epot = -15.0609232746653 | etot = -14.6424332451553 476000 ekin = 0.105721655633226 | erot = 0.308806833537935 | epot = -15.0569617343327 | etot = -14.6424332451616 477000 ekin = 0.100543523675716 | erot = 0.31261761713068 | epot = -15.055594385974 | etot = -14.6424332451676 478000 ekin = 0.0962376398644556 | erot = 0.318055055635918 | epot = -15.056725940673 | etot = -14.6424332451726 479000 ekin = 0.0928377950023828 | erot = 0.32501035703107 | epot = -15.0602813972092 | etot = -14.6424332451757 480000 ekin = 0.0903568546344153 | erot = 0.333427427764655 | epot = -15.0662175275757 | etot = -14.6424332451766 481000 ekin = 0.0887871989354853 | erot = 0.343309423711623 | epot = -15.0745298678221 | etot = -14.642433245175 482000 ekin = 0.0881016191313906 | erot = 0.354720133059459 | epot = -15.085254997362 | etot = -14.6424332451712 483000 ekin = 0.0882551127429689 | erot = 0.367779908275294 | epot = -15.0984682661837 | etot = -14.6424332451655 484000 ekin = 0.0891880440123854 | erot = 0.382656193510864 | epot = -15.1142774826819 | etot = -14.6424332451586 485000 ekin = 0.0908310739090707 | erot = 0.399549033149909 | epot = -15.1328133522102 | etot = -14.6424332451512 486000 ekin = 0.0931120890965817 | erot = 0.418672269926991 | epot = -15.1542176041678 | etot = -14.6424332451442 487000 ekin = 0.0959650526362288 | erot = 0.440231422324977 | epot = -15.1786297200997 | etot = -14.6424332451385 488000 ekin = 0.0993402613831306 | erot = 0.464399451388421 | epot = -15.2061729579064 | etot = -14.6424332451348 489000 ekin = 0.103214957393528 | erot = 0.491291775407019 | epot = -15.2369399779349 | etot = -14.6424332451343 490000 ekin = 0.107602676592561 | erot = 0.52094196550166 | epot = -15.2709778872321 | etot = -14.6424332451379 491000 ekin = 0.112559247659633 | erot = 0.553279563919969 | epot = -15.3082720567263 | etot = -14.6424332451467 492000 ekin = 0.118183136718381 | erot = 0.58811142531092 | epot = -15.3487278071915 | etot = -14.6424332451622 493000 ekin = 0.124608040121107 | erot = 0.625107908280808 | epot = -15.3921491935878 | etot = -14.6424332451859 494000 ekin = 0.131986393307422 | erot = 0.663795156036242 | epot = -15.4382147945631 | etot = -14.6424332452194 495000 ekin = 0.140463823895352 | erot = 0.703554605722129 | epot = -15.4864516748821 | etot = -14.6424332452647 496000 ekin = 0.150146408031556 | erot = 0.743630741562838 | epot = -15.5362103949171 | etot = -14.6424332453227 497000 ekin = 0.16106457906773 | erot = 0.783147917316532 | epot = -15.5866457417786 | etot = -14.6424332453944 498000 ekin = 0.173139219154639 | erot = 0.82113675497104 | epot = -15.6367092196045 | etot = -14.6424332454788 499000 ekin = 0.186156317831581 | erot = 0.856570103854347 | epot = -15.6851596672597 | etot = -14.6424332455737 500000 ekin = 0.19975619506813 | erot = 0.88840775827112 | epot = -15.7305971990145 | etot = -14.6424332456752 501000 ekin = 0.213441517837533 | erot = 0.915648078729441 | epot = -15.7715228423447 | etot = -14.6424332457777 502000 ekin = 0.226605416599146 | erot = 0.937383433645324 | epot = -15.8064220961188 | etot = -14.6424332458743 503000 ekin = 0.238577508979602 | erot = 0.952855183120694 | epot = -15.833865938058 | etot = -14.6424332459577 504000 ekin = 0.248682347019085 | erot = 0.961503066783805 | epot = -15.852618659824 | etot = -14.6424332460211 505000 ekin = 0.256302488972944 | erot = 0.963003656361843 | epot = -15.8617393913939 | etot = -14.6424332460591 506000 ekin = 0.260937583147995 | erot = 0.957293217915528 | epot = -15.8606640471316 | etot = -14.6424332460681 507000 ekin = 0.262251679303344 | erot = 0.944571918253377 | epot = -15.8492568436041 | etot = -14.6424332460473 508000 ekin = 0.260103184115665 | erot = 0.925288564929115 | epot = -15.8278249950432 | etot = -14.6424332459984 509000 ekin = 0.254554875284736 | erot = 0.900107536932479 | epot = -15.7970956581425 | etot = -14.6424332459253 510000 ekin = 0.245864483352384 | erot = 0.869861717980019 | epot = -15.7581594471659 | etot = -14.6424332458335 511000 ekin = 0.234458914530909 | erot = 0.835496660121179 | epot = -15.7123888203816 | etot = -14.6424332457295 512000 ekin = 0.220896820243757 | erot = 0.798011684060737 | epot = -15.6613417499247 | etot = -14.6424332456202 513000 ekin = 0.205824805091359 | erot = 0.758403224573371 | epot = -15.6066612751765 | etot = -14.6424332455118 514000 ekin = 0.189932244119314 | erot = 0.717614706855598 | epot = -15.5499801963845 | etot = -14.6424332454096 515000 ekin = 0.17390874820256 | erot = 0.676495918868179 | epot = -15.4928379123889 | etot = -14.6424332453181 516000 ekin = 0.158407108511413 | erot = 0.635773516021293 | epot = -15.4366138697731 | etot = -14.6424332452404 517000 ekin = 0.144013350185935 | erot = 0.596033149114501 | epot = -15.3824797444789 | etot = -14.6424332451784 518000 ekin = 0.131224514119671 | erot = 0.557712825685801 | epot = -15.3313705849381 | etot = -14.6424332451327 519000 ekin = 0.120434042407119 | erot = 0.521106495595061 | epot = -15.283973783105 | etot = -14.6424332451028 520000 ekin = 0.111924165177638 | erot = 0.486376443197605 | epot = -15.2407338534629 | etot = -14.6424332450877 521000 ekin = 0.10586442481646 | erot = 0.45357280605877 | epot = -15.2018704759605 | etot = -14.6424332450853 522000 ekin = 0.102315362067637 | erot = 0.422658367130315 | epot = -15.1674069742913 | etot = -14.6424332450933 523000 ekin = 0.101236366465097 | erot = 0.393536647096217 | epot = -15.1372062586706 | etot = -14.6424332451092 524000 ekin = 0.102496717236361 | erot = 0.366081244307775 | epot = -15.1110112066744 | etot = -14.6424332451302 525000 ekin = 0.105888887335359 | erot = 0.340164343214466 | epot = -15.0884864757035 | etot = -14.6424332451537 526000 ekin = 0.111143247849972 | erot = 0.315682368378565 | epot = -15.0692588614059 | etot = -14.6424332451774 527000 ekin = 0.117943398961211 | erot = 0.292576937806859 | epot = -15.0529535819675 | etot = -14.6424332451994 528000 ekin = 0.125941474254374 | erot = 0.270849598243548 | epot = -15.0392243177162 | etot = -14.6424332452183 529000 ekin = 0.134772916008759 | erot = 0.25056931723892 | epot = -15.0277754784807 | etot = -14.642433245233 530000 ekin = 0.144070383401968 | erot = 0.23187234065126 | epot = -15.0183759692966 | etot = -14.6424332452434 531000 ekin = 0.153476601968784 | erot = 0.214954741433899 | epot = -15.0108645886522 | etot = -14.6424332452495 532000 ekin = 0.162656054076994 | erot = 0.200058697647296 | epot = -15.0051479969762 | etot = -14.6424332452519 533000 ekin = 0.171305419079581 | erot = 0.187454143182374 | epot = -15.0011928075132 | etot = -14.6424332452513 534000 ekin = 0.179162595538561 | erot = 0.177417842692276 | epot = -14.9990136834796 | etot = -14.6424332452488 535000 ekin = 0.186014006484957 | erot = 0.17021209444073 | epot = -14.9986593461707 | etot = -14.642433245245 536000 ekin = 0.1916997592389 | erot = 0.166065149224443 | epot = -15.0001981537043 | etot = -14.642433245241 537000 ekin = 0.196116169930245 | erot = 0.165155084977448 | epot = -15.003704500145 | etot = -14.6424332452373 538000 ekin = 0.199215220532697 | erot = 0.167598364569289 | epot = -15.0092468303365 | etot = -14.6424332452345 539000 ekin = 0.201000709668931 | erot = 0.173443713615177 | epot = -15.0168776685174 | etot = -14.6424332452333 540000 ekin = 0.201521164037736 | erot = 0.182671367030118 | epot = -15.0266257763017 | etot = -14.6424332452339 541000 ekin = 0.200859940141596 | erot = 0.19519721144006 | epot = -15.0384903968184 | etot = -14.6424332452367 542000 ekin = 0.199123298889486 | erot = 0.210880936221535 | epot = -15.0524374803529 | etot = -14.6424332452418 543000 ekin = 0.196427519384799 | erot = 0.229537017788173 | epot = -15.0683977824221 | etot = -14.6424332452491 544000 ekin = 0.192886294946266 | erot = 0.250947202002022 | epot = -15.0862667422075 | etot = -14.6424332452592 545000 ekin = 0.188599710888658 | erot = 0.274873110236026 | epot = -15.1059060663961 | etot = -14.6424332452714 546000 ekin = 0.183646045244012 | erot = 0.301067663120912 | epot = -15.1271469536507 | etot = -14.6424332452858 547000 ekin = 0.178077473819966 | erot = 0.329284179376574 | epot = -15.1497948984983 | etot = -14.6424332453018 548000 ekin = 0.171920510268459 | erot = 0.359282253787704 | epot = -15.1736360093752 | etot = -14.6424332453191 549000 ekin = 0.16518167057886 | erot = 0.390829837836036 | epot = -15.1984447537517 | etot = -14.6424332453368 550000 ekin = 0.157858408655944 | erot = 0.423701326923133 | epot = -15.2239929809336 | etot = -14.6424332453545 551000 ekin = 0.14995480900584 | erot = 0.457671882722303 | epot = -15.2500599370996 | etot = -14.6424332453714 552000 ekin = 0.141500835822425 | erot = 0.492508662666516 | epot = -15.2764427438757 | etot = -14.6424332453867 553000 ekin = 0.132573145480455 | erot = 0.527960055130333 | epot = -15.3029664460106 | etot = -14.6424332453998 554000 ekin = 0.123314645146755 | erot = 0.563744383275445 | epot = -15.3294922738324 | etot = -14.6424332454102 555000 ekin = 0.113949270900201 | erot = 0.599539792629047 | epot = -15.3559223089471 | etot = -14.6424332454179 556000 ekin = 0.104788088804124 | erot = 0.634977129568493 | epot = -15.3821984637957 | etot = -14.6424332454231 557000 ekin = 0.0962230654738455 | erot = 0.669637513728679 | epot = -15.4082938246296 | etot = -14.642433245427 558000 ekin = 0.088705961438158 | erot = 0.703055990484119 | epot = -15.4341951973534 | etot = -14.6424332454312 559000 ekin = 0.0827118847692418 | erot = 0.734732129426884 | epot = -15.4598772596337 | etot = -14.6424332454376 560000 ekin = 0.0786899547209703 | erot = 0.764147748401053 | epot = -15.4852709485705 | etot = -14.6424332454484 561000 ekin = 0.0770067720584858 | erot = 0.790791153077639 | epot = -15.5102311706015 | etot = -14.6424332454654 562000 ekin = 0.0778911706718927 | erot = 0.814186471630364 | epot = -15.5345108877916 | etot = -14.6424332454893 563000 ekin = 0.0813901113631772 | erot = 0.833925925484042 | epot = -15.5577492823671 | etot = -14.6424332455199 564000 ekin = 0.0873448530183822 | erot = 0.849702302566594 | epot = -15.5794804011401 | etot = -14.6424332455551 565000 ekin = 0.0953935152513702 | erot = 0.861338569498078 | epot = -15.5991653303408 | etot = -14.6424332455914 566000 ekin = 0.105001366117373 | erot = 0.868811531658348 | epot = -15.6162461434002 | etot = -14.6424332456244 567000 ekin = 0.115514789209081 | erot = 0.872266750929459 | epot = -15.6302147857878 | etot = -14.6424332456493 568000 ekin = 0.12623032098928 | erot = 0.872022546762645 | epot = -15.6406861134138 | etot = -14.6424332456618 569000 ekin = 0.136467575204533 | erot = 0.868561781939923 | epot = -15.6474626028035 | etot = -14.642433245659 570000 ekin = 0.145634823228531 | erot = 0.862511177265096 | epot = -15.6505792461335 | etot = -14.6424332456399 571000 ekin = 0.153278250259458 | erot = 0.854608991358708 | epot = -15.6503204872235 | etot = -14.6424332456053 572000 ekin = 0.159109636953243 | erot = 0.845662918619347 | epot = -15.6472058011307 | etot = -14.6424332455581 573000 ekin = 0.163011362016527 | erot = 0.836500892322521 | epot = -15.6419454998419 | etot = -14.6424332455028 574000 ekin = 0.165021239079052 | erot = 0.827918058207678 | epot = -15.6353725427317 | etot = -14.6424332454449 575000 ekin = 0.165302195907203 | erot = 0.820623479706266 | epot = -15.6283589210035 | etot = -14.6424332453901 576000 ekin = 0.164102988099449 | erot = 0.815190165400521 | epot = -15.6217263988437 | etot = -14.6424332453438 577000 ekin = 0.161716152385045 | erot = 0.81201181794545 | epot = -15.6161612156414 | etot = -14.6424332453109 578000 ekin = 0.158438569369355 | erot = 0.811269345694715 | epot = -15.6121411603589 | etot = -14.6424332452948 579000 ekin = 0.154538688866594 | erot = 0.812909695779921 | epot = -15.609881629944 | etot = -14.6424332452975 580000 ekin = 0.150232988451468 | erot = 0.816638977240042 | epot = -15.6093052110108 | etot = -14.6424332453193 581000 ekin = 0.14567280981178 | erot = 0.821931135408262 | epot = -15.610037190579 | etot = -14.6424332453589 582000 ekin = 0.140941476788232 | erot = 0.828052590347223 | epot = -15.6114273125488 | etot = -14.6424332454134 583000 ekin = 0.136060602595893 | erot = 0.83410224689192 | epot = -15.6125960949662 | etot = -14.6424332454784 584000 ekin = 0.131003759893424 | erot = 0.839065139153169 | epot = -15.6125021445953 | etot = -14.6424332455487 585000 ekin = 0.125715216480054 | erot = 0.841876757443394 | epot = -15.6100252195419 | etot = -14.6424332456185 586000 ekin = 0.120131224766288 | erot = 0.841493945660771 | epot = -15.6040584161087 | etot = -14.6424332456817 587000 ekin = 0.114201380569865 | erot = 0.836967317747604 | epot = -15.5936019440502 | etot = -14.6424332457327 588000 ekin = 0.107907808224942 | erot = 0.827509595977129 | epot = -15.5778506499689 | etot = -14.6424332457668 589000 ekin = 0.101280337908464 | erot = 0.812554260667739 | epot = -15.5562678443567 | etot = -14.6424332457805 590000 ekin = 0.0944063548781473 | erot = 0.791799488415124 | epot = -15.5286390890653 | etot = -14.642433245772 591000 ekin = 0.0874345511051118 | erot = 0.765233519218442 | epot = -15.4951013160646 | etot = -14.6424332457411 592000 ekin = 0.0805723392090093 | erot = 0.733139214281049 | epot = -15.4561447991793 | etot = -14.6424332456893 593000 ekin = 0.074077159409156 | erot = 0.696077455345262 | epot = -15.4125878603743 | etot = -14.6424332456198 594000 ekin = 0.068242308961577 | erot = 0.65485096335545 | epot = -15.3655265178543 | etot = -14.6424332455373 595000 ekin = 0.0633782539035074 | erot = 0.610451848321685 | epot = -15.3162633476722 | etot = -14.642433245447 596000 ekin = 0.059790654067382 | erot = 0.563997548399928 | epot = -15.2662214478224 | etot = -14.6424332453551 597000 ekin = 0.0577565493651041 | erot = 0.516660644083728 | epot = -15.2168504387162 | etot = -14.6424332452674 598000 ekin = 0.0575003158564816 | erot = 0.469598294353669 | epot = -15.1695318553997 | etot = -14.6424332451895 599000 ekin = 0.0591710965315296 | erot = 0.423886769451575 | epot = -15.1254911111095 | etot = -14.6424332451264 600000 ekin = 0.0628234356919141 | erot = 0.380465849282312 | epot = -15.0857225300557 | etot = -14.6424332450815 601000 ekin = 0.0684027903404326 | erot = 0.340096852290174 | epot = -15.0509328876876 | etot = -14.642433245057 602000 ekin = 0.0757374499151583 | erot = 0.303336891510099 | epot = -15.0215075864787 | etot = -14.6424332450534 603000 ekin = 0.0845381560125233 | erot = 0.270530726253805 | epot = -14.9975021273362 | etot = -14.6424332450699 604000 ekin = 0.0944063594091485 | erot = 0.24182034796485 | epot = -14.9786599524776 | etot = -14.6424332451036 605000 ekin = 0.104851562461312 | erot = 0.21717122479241 | epot = -14.964456032404 | etot = -14.6424332451503 606000 ekin = 0.115317556389988 | erot = 0.196412930357425 | epot = -14.9541637319519 | etot = -14.6424332452045 607000 ekin = 0.125216580352841 | erot = 0.179290709848654 | epot = -14.9469405354616 | etot = -14.6424332452601 608000 ekin = 0.133969542489582 | erot = 0.165523445158815 | epot = -14.9419262329591 | etot = -14.6424332453107 609000 ekin = 0.141049537027062 | erot = 0.154862582266164 | epot = -14.9383453646429 | etot = -14.6424332453497 610000 ekin = 0.14602509517412 | erot = 0.147146040889398 | epot = -14.9356043814356 | etot = -14.642433245372 611000 ekin = 0.148599079333681 | erot = 0.142341118194548 | epot = -14.9333734429023 | etot = -14.6424332453741 612000 ekin = 0.148639027540064 | erot = 0.140571068728133 | epot = -14.9316433416223 | etot = -14.6424332453541 613000 ekin = 0.146195193891214 | erot = 0.142121441396099 | epot = -14.9307498806002 | etot = -14.6424332453129 614000 ekin = 0.141503544703139 | erot = 0.14742429365942 | epot = -14.9313610836163 | etot = -14.6424332452537 615000 ekin = 0.134972482668015 | erot = 0.157020849768272 | epot = -14.934426577618 | etot = -14.6424332451817 616000 ekin = 0.127153892886365 | erot = 0.171505679771465 | epot = -14.941092817762 | etot = -14.6424332451042 617000 ekin = 0.118700960496657 | erot = 0.191457667913342 | epot = -14.9525918734391 | etot = -14.6424332450291 618000 ekin = 0.110316794781996 | erot = 0.217364584488773 | epot = -14.9701146242354 | etot = -14.6424332449646 619000 ekin = 0.102698942666763 | erot = 0.249548776229937 | epot = -14.9946809638152 | etot = -14.6424332449185 620000 ekin = 0.0964852203328184 | erot = 0.288101317488974 | epot = -15.0270197827188 | etot = -14.642433244897 621000 ekin = 0.0922059091543981 | erot = 0.332831044361854 | epot = -15.0674701984207 | etot = -14.6424332449044 622000 ekin = 0.0902463647122994 | erot = 0.383233451857257 | epot = -15.1159130615124 | etot = -14.6424332449428 623000 ekin = 0.0908226920728218 | erot = 0.438482716260173 | epot = -15.1717386533448 | etot = -14.6424332450118 624000 ekin = 0.0939716062548917 | erot = 0.497448307332085 | epot = -15.2338531586955 | etot = -14.6424332451085 625000 ekin = 0.099554161125272 | erot = 0.558735886776433 | epot = -15.3007232931297 | etot = -14.642433245228 626000 ekin = 0.107271859328493 | erot = 0.620750477448093 | epot = -15.37045558214 | etot = -14.6424332453634 627000 ekin = 0.116692826740208 | erot = 0.681778220892823 | epot = -15.4409042931397 | etot = -14.6424332455067 628000 ekin = 0.127285245275883 | erot = 0.740081431761517 | epot = -15.5097999226863 | etot = -14.6424332456489 629000 ekin = 0.138455039155814 | erot = 0.794000196763232 | epot = -15.5748884817003 | etot = -14.6424332457813 630000 ekin = 0.14958484293868 | erot = 0.84205264023402 | epot = -15.6340707290682 | etot = -14.6424332458955 631000 ekin = 0.160071499854196 | erot = 0.883025442873215 | epot = -15.6855301887124 | etot = -14.642433245985 632000 ekin = 0.169359720293525 | erot = 0.916046503423099 | epot = -15.7278394697615 | etot = -14.6424332460449 633000 ekin = 0.176970053692886 | erot = 0.940632922938969 | epot = -15.7600362227044 | etot = -14.6424332460726 634000 ekin = 0.182519961289899 | erot = 0.956709735133559 | epot = -15.7816629424915 | etot = -14.642433246068 635000 ekin = 0.185737466035222 | erot = 0.96459776020741 | epot = -15.7927684722762 | etot = -14.6424332460336 636000 ekin = 0.186467519302543 | erot = 0.964972204258758 | epot = -15.7938729695347 | etot = -14.6424332459734 637000 ekin = 0.184671774603421 | erot = 0.95879666038002 | epot = -15.7859016808768 | etot = -14.6424332458934 638000 ekin = 0.180422825776731 | erot = 0.947239527077254 | epot = -15.770095598654 | etot = -14.6424332458 639000 ekin = 0.173894119063323 | erot = 0.931581224200984 | epot = -15.7479085889646 | etot = -14.6424332457002 640000 ekin = 0.165346701826108 | erot = 0.913120838758361 | epot = -15.720900786185 | etot = -14.6424332456005 641000 ekin = 0.155113786101913 | erot = 0.893090060094541 | epot = -15.6906370917029 | etot = -14.6424332455064 642000 ekin = 0.14358386924239 | erot = 0.872580710310639 | epot = -15.6585978249755 | etot = -14.6424332454225 643000 ekin = 0.131182953687752 | erot = 0.852490168058137 | epot = -15.6261063670979 | etot = -14.642433245352 644000 ekin = 0.118356305759434 | erot = 0.833486853993186 | epot = -15.5942764050496 | etot = -14.642433245297 645000 ekin = 0.105550209083476 | erot = 0.815995971214683 | epot = -15.5639794255563 | etot = -14.6424332452581 646000 ekin = 0.0931942744180483 | erot = 0.800204061932059 | epot = -15.5358315815852 | etot = -14.6424332452351 647000 ekin = 0.0816850001789074 | erot = 0.786079744440671 | epot = -15.5101979898462 | etot = -14.6424332452266 648000 ekin = 0.0713713598429194 | erot = 0.773407243191889 | epot = -15.4872118482656 | etot = -14.6424332452308 649000 ekin = 0.0625431628711588 | erot = 0.761828976528596 | epot = -15.4668053846449 | etot = -14.6424332452451 650000 ekin = 0.0554227735501149 | erot = 0.750893453411355 | epot = -15.4487494722281 | etot = -14.6424332452667 651000 ekin = 0.0501605027659971 | erot = 0.740104978445364 | epot = -15.4326987265038 | etot = -14.6424332452925 652000 ekin = 0.0468336713668983 | erot = 0.728972100417351 | epot = -15.418239017104 | etot = -14.6424332453198 653000 ekin = 0.0454490492583018 | erot = 0.717052285941663 | epot = -15.4049345805457 | etot = -14.6424332453457 654000 ekin = 0.0459481524955995 | erot = 0.703990869780714 | epot = -15.3923722676442 | etot = -14.6424332453679 655000 ekin = 0.0482147495301528 | erot = 0.68955283510374 | epot = -15.3802008300183 | etot = -14.6424332453844 656000 ekin = 0.0520838761279946 | erot = 0.67364633274675 | epot = -15.3681634542684 | etot = -14.6424332453937 657000 ekin = 0.0573516620867051 | erot = 0.656337023113083 | epot = -15.3561219305946 | etot = -14.6424332453948 658000 ekin = 0.0637853134946618 | erot = 0.63785234821795 | epot = -15.3440709071001 | etot = -14.6424332453875 659000 ekin = 0.0711326702887102 | erot = 0.618574815847016 | epot = -15.332140731508 | etot = -14.6424332453723 660000 ekin = 0.0791308828116018 | erot = 0.599023454708778 | epot = -15.3205875828711 | etot = -14.6424332453507 661000 ekin = 0.0875139366244703 | erot = 0.579822939748203 | epot = -15.3097701216976 | etot = -14.6424332453249 662000 ekin = 0.096019000420537 | erot = 0.561660610348982 | epot = -15.3001128560675 | etot = -14.642433245298 663000 ekin = 0.104391848885278 | erot = 0.545232746056464 | epot = -15.2920578402152 | etot = -14.6424332452734 664000 ekin = 0.112391863389549 | erot = 0.531182949320099 | epot = -15.2860080579647 | etot = -14.6424332452551 665000 ekin = 0.119797262719822 | erot = 0.520037124798772 | epot = -15.2822676327651 | etot = -14.6424332452465 666000 ekin = 0.12641119006126 | erot = 0.512141060962442 | epot = -15.2809854962746 | etot = -14.6424332452509 667000 ekin = 0.132069035722124 | erot = 0.507607681730339 | epot = -15.2821099627223 | etot = -14.6424332452698 668000 ekin = 0.136646914538571 | erot = 0.506281315754969 | epot = -15.2853614755973 | etot = -14.6424332453038 669000 ekin = 0.140070616008918 | erot = 0.507725566171611 | epot = -15.2902294275316 | etot = -14.6424332453511 670000 ekin = 0.142323740902303 | erot = 0.511239425097838 | epot = -15.2959964114084 | etot = -14.6424332454083 671000 ekin = 0.143453306298645 | erot = 0.515903234043348 | epot = -15.3017897858128 | etot = -14.6424332454708 672000 ekin = 0.143571012728205 | erot = 0.520652256715801 | epot = -15.3066565149767 | etot = -14.6424332455327 673000 ekin = 0.142848733833195 | erot = 0.524371563354086 | epot = -15.309653542775 | etot = -14.6424332455877 674000 ekin = 0.141507613274639 | erot = 0.52600236292734 | epot = -15.3099432218318 | etot = -14.6424332456299 675000 ekin = 0.139801302823377 | erot = 0.524647629020981 | epot = -15.306882177499 | etot = -14.6424332456547 676000 ekin = 0.137995095209425 | erot = 0.519664439037895 | epot = -15.3000927799066 | etot = -14.6424332456593 677000 ekin = 0.136343677285032 | erot = 0.510732098514586 | epot = -15.2895090214423 | etot = -14.6424332456427 678000 ekin = 0.135070664123505 | erot = 0.497888575253489 | epot = -15.2753924849828 | etot = -14.6424332456058 679000 ekin = 0.134352810446744 | erot = 0.481532294130089 | epot = -15.2583183501281 | etot = -14.6424332455513 680000 ekin = 0.134310862658471 | erot = 0.462390968603499 | epot = -15.2391350767451 | etot = -14.6424332454831 681000 ekin = 0.135007638926492 | erot = 0.441462941783694 | epot = -15.2189038261163 | etot = -14.6424332454061 682000 ekin = 0.136452461528385 | erot = 0.419938865037324 | epot = -15.198824571891 | etot = -14.6424332453253 683000 ekin = 0.138609887401928 | erot = 0.399112293315509 | epot = -15.1801554259633 | etot = -14.6424332452459 684000 ekin = 0.141410065652186 | erot = 0.380287181762815 | epot = -15.1641304925878 | etot = -14.6424332451728 685000 ekin = 0.144758102725877 | erot = 0.364688846300047 | epot = -15.1518801941366 | etot = -14.6424332451107 686000 ekin = 0.148540467122571 | erot = 0.353383275615104 | epot = -15.1443569878014 | etot = -14.6424332450637 687000 ekin = 0.152627512101204 | erot = 0.347208212231211 | epot = -15.1422689693677 | etot = -14.6424332450353 688000 ekin = 0.156872371009938 | erot = 0.346718408271002 | epot = -15.1460240243092 | etot = -14.6424332450283 689000 ekin = 0.161107527975608 | erot = 0.352146941114583 | epot = -15.1556877141345 | etot = -14.6424332450443 690000 ekin = 0.165141087380569 | erot = 0.363384304940391 | epot = -15.1709586374048 | etot = -14.6424332450838 691000 ekin = 0.168755042648096 | erot = 0.379976931153895 | epot = -15.1911652189474 | etot = -14.6424332451454 692000 ekin = 0.171707649701853 | erot = 0.401146558394068 | epot = -15.2152874533221 | etot = -14.6424332452262 693000 ekin = 0.173741393440484 | erot = 0.425831232783826 | epot = -15.2420058715458 | etot = -14.6424332453215 694000 ekin = 0.174597110621515 | erot = 0.452747528134271 | epot = -15.2697778841807 | etot = -14.642433245425 695000 ekin = 0.174033757468476 | erot = 0.480471830915694 | epot = -15.2969388339131 | etot = -14.6424332455289 696000 ekin = 0.171852263360651 | erot = 0.50753639815094 | epot = -15.3218219071367 | etot = -14.6424332456251 697000 ekin = 0.167921065286663 | erot = 0.532533688685253 | epot = -15.3428879996771 | etot = -14.6424332457052 698000 ekin = 0.162200409472774 | erot = 0.554220619917019 | epot = -15.3588542751517 | etot = -14.6424332457619 699000 ekin = 0.154762415711575 | erot = 0.571613361019907 | epot = -15.368809022521 | etot = -14.6424332457895 700000 ekin = 0.145804230005083 | erot = 0.584063387080077 | epot = -15.3723008628696 | etot = -14.6424332457845 701000 ekin = 0.135652269555388 | erot = 0.591306922713827 | epot = -15.3693924380153 | etot = -14.6424332457461 702000 ekin = 0.124756460204868 | erot = 0.593482464342007 | epot = -15.3606721702233 | etot = -14.6424332456764 703000 ekin = 0.113674325949345 | erot = 0.591114401850601 | epot = -15.3472219733802 | etot = -14.6424332455803 704000 ekin = 0.103045675944418 | erot = 0.585064323190893 | epot = -15.3305432445999 | etot = -14.6424332454646 705000 ekin = 0.0935593581959002 | erot = 0.576454826529687 | epot = -15.3124474300636 | etot = -14.6424332453381 706000 ekin = 0.0859140824288037 | erot = 0.566573150252357 | epot = -15.2949204778913 | etot = -14.6424332452102 707000 ekin = 0.0807756759567911 | erot = 0.55676342760568 | epot = -15.2799723486533 | etot = -14.6424332450908 708000 ekin = 0.0787333622616226 | erot = 0.548316855287879 | epot = -15.2694834625385 | etot = -14.642433244989 709000 ekin = 0.0802577669172481 | erot = 0.542368667950794 | epot = -15.2650596797808 | etot = -14.6424332449128 710000 ekin = 0.0856633545554356 | erot = 0.539809747046207 | epot = -15.2679063464701 | etot = -14.6424332448684 711000 ekin = 0.0950778519056364 | erot = 0.541219180888258 | epot = -15.2787302776538 | etot = -14.6424332448599 712000 ekin = 0.108420876625278 | erot = 0.546822307908264 | epot = -15.2976764294222 | etot = -14.6424332448887 713000 ekin = 0.125393451698083 | erot = 0.556476834654375 | epot = -15.3243035313063 | etot = -14.6424332449538 714000 ekin = 0.145479367624718 | erot = 0.569687600115898 | epot = -15.3576002127924 | etot = -14.6424332450518 715000 ekin = 0.167958541120058 | erot = 0.585648522299604 | epot = -15.3960403085967 | etot = -14.642433245177 716000 ekin = 0.191931735854316 | erot = 0.603308292527971 | epot = -15.4376732737042 | etot = -14.642433245322 717000 ekin = 0.216355400179798 | erot = 0.621454592033853 | epot = -15.4802432376916 | etot = -14.642433245478 718000 ekin = 0.240085056513101 | erot = 0.638810139728773 | epot = -15.5213284418773 | etot = -14.6424332456354 719000 ekin = 0.2619256985777 | erot = 0.654132895983971 | epot = -15.5584918403466 | etot = -14.6424332457849 720000 ekin = 0.28068796931356 | erot = 0.666312379865739 | epot = -15.5894335950965 | etot = -14.6424332459173 721000 ekin = 0.29524934559066 | erot = 0.67445438592732 | epot = -15.6121369775421 | etot = -14.6424332460241 722000 ekin = 0.304619886334692 | erot = 0.677947410255783 | epot = -15.6250005426889 | etot = -14.6424332460984 723000 ekin = 0.308011983728305 | erot = 0.676505724572205 | epot = -15.6269509544349 | etot = -14.6424332461343 724000 ekin = 0.304912667283982 | erot = 0.670186105902464 | epot = -15.6175320193144 | etot = -14.6424332461279 725000 ekin = 0.295155116710403 | erot = 0.659377522493332 | epot = -15.5969658852807 | etot = -14.642433246077 726000 ekin = 0.278983134898141 | erot = 0.64476536316321 | epot = -15.566181744043 | etot = -14.6424332459817 727000 ekin = 0.257098790791632 | erot = 0.627273860368463 | epot = -15.5268058970053 | etot = -14.6424332458452 728000 ekin = 0.230680158271491 | erot = 0.607992016186509 | epot = -15.481105420132 | etot = -14.642433245674 729000 ekin = 0.201354496272656 | erot = 0.588089464040682 | epot = -15.431877205792 | etot = -14.6424332454786 730000 ekin = 0.171114103974891 | erot = 0.568729214721915 | epot = -15.3822765639702 | etot = -14.6424332452734 731000 ekin = 0.142168923907701 | erot = 0.550984135076555 | epot = -15.3355863040604 | etot = -14.6424332450762 732000 ekin = 0.116742007096137 | erot = 0.53576334904922 | epot = -15.2949386010513 | etot = -14.642433244906 733000 ekin = 0.0968293027534553 | erot = 0.523753647326354 | epot = -15.263016194861 | etot = -14.6424332447811 734000 ekin = 0.0839596135584523 | erot = 0.515379592342376 | epot = -15.2417724506166 | etot = -14.6424332447158 735000 ekin = 0.0789983701763479 | erot = 0.510784464198715 | epot = -15.2322160790922 | etot = -14.6424332447172 736000 ekin = 0.0820355551921709 | erot = 0.50983264226798 | epot = -15.2343014422443 | etot = -14.6424332447842 737000 ekin = 0.0923827123855584 | erot = 0.512132550856096 | epot = -15.2469485081487 | etot = -14.6424332449071 738000 ekin = 0.108680448513224 | erot = 0.517077971027258 | epot = -15.2681916646102 | etot = -14.6424332450697 739000 ekin = 0.129093715682814 | erot = 0.523904364925766 | epot = -15.2954313258602 | etot = -14.6424332452517 740000 ekin = 0.15155527779348 | erot = 0.531755895778197 | epot = -15.3257444190044 | etot = -14.6424332454328 741000 ekin = 0.174012721806218 | erot = 0.539758083451595 | epot = -15.3562040508525 | etot = -14.6424332455947 742000 ekin = 0.194640916831006 | erot = 0.547090549697286 | epot = -15.3841647122521 | etot = -14.6424332457238 743000 ekin = 0.211995737398214 | erot = 0.553054125335325 | epot = -15.4074831085448 | etot = -14.6424332458113 744000 ekin = 0.225100508722262 | erot = 0.557126762307569 | epot = -15.4246605168834 | etot = -14.6424332458535 745000 ekin = 0.233469424486088 | erot = 0.559003260237168 | epot = -15.4349059305748 | etot = -14.6424332458516 746000 ekin = 0.237079913464344 | erot = 0.558614810498451 | epot = -15.4381279697727 | etot = -14.6424332458099 747000 ekin = 0.236308652984203 | erot = 0.556125790081759 | epot = -15.4348676888019 | etot = -14.6424332457359 748000 ekin = 0.231845097887216 | erot = 0.551907079329399 | epot = -15.4261854228557 | etot = -14.6424332456391 749000 ekin = 0.224593843483544 | erot = 0.546487360029099 | epot = -15.4135144490426 | etot = -14.64243324553 750000 ekin = 0.215574369391573 | erot = 0.540486233484455 | epot = -15.3984938482957 | etot = -14.6424332454197 751000 ekin = 0.205824583426189 | erot = 0.534535356763915 | epot = -15.382793185509 | etot = -14.6424332453189 752000 ekin = 0.196313335741652 | erot = 0.529195815217452 | epot = -15.3679423961962 | etot = -14.6424332452371 753000 ekin = 0.18786647578713 | erot = 0.524881252730246 | epot = -15.3551809736993 | etot = -14.6424332451819 754000 ekin = 0.181110613625679 | erot = 0.521796491095261 | epot = -15.3453403498786 | etot = -14.6424332451577 755000 ekin = 0.176438042203775 | erot = 0.519900210803555 | epot = -15.338771498173 | etot = -14.6424332451657 756000 ekin = 0.173994962646467 | erot = 0.518897676280472 | epot = -15.3353258841305 | etot = -14.6424332452036 757000 ekin = 0.17369319027005 | erot = 0.518265706176924 | epot = -15.3343921417126 | etot = -14.6424332452657 758000 ekin = 0.175243155014308 | erot = 0.517307659815071 | epot = -15.3349840601729 | etot = -14.6424332453435 759000 ekin = 0.178203703092603 | erot = 0.515231902157245 | epot = -15.3358688506773 | etot = -14.6424332454274 760000 ekin = 0.182042463548514 | erot = 0.511243837941253 | epot = -15.3357195469971 | etot = -14.6424332455073 761000 ekin = 0.186199747761112 | erot = 0.504639825539833 | epot = -15.3332728188749 | etot = -14.642433245574 762000 ekin = 0.190149235945201 | erot = 0.494891409026379 | epot = -15.3274738905916 | etot = -14.64243324562 763000 ekin = 0.19344992109476 | erot = 0.481710238280289 | epot = -15.3175934050153 | etot = -14.6424332456403 764000 ekin = 0.195785552426666 | erot = 0.465087294345553 | epot = -15.3033060924049 | etot = -14.6424332456327 765000 ekin = 0.196989678185073 | erot = 0.445303873487137 | epot = -15.2847267972699 | etot = -14.6424332455977 766000 ekin = 0.197055919183212 | erot = 0.42291544028835 | epot = -15.2624046050097 | etot = -14.6424332455381 767000 ekin = 0.196134076494303 | erot = 0.398712320920496 | epot = -15.2372796428733 | etot = -14.6424332454585 768000 ekin = 0.194513096653068 | erot = 0.373662938956883 | epot = -15.2106092809751 | etot = -14.6424332453652 769000 ekin = 0.192592017627892 | erot = 0.348845887484768 | epot = -15.1838711503777 | etot = -14.6424332452651 770000 ekin = 0.190840163687176 | erot = 0.325376840212375 | epot = -15.1586502490656 | etot = -14.642433245166 771000 ekin = 0.18974839722849 | erot = 0.304335529900748 | epot = -15.1365171722051 | etot = -14.6424332450758 772000 ekin = 0.189774341851785 | erot = 0.286697153922276 | epot = -15.1189047407762 | etot = -14.6424332450021 773000 ekin = 0.191286034501687 | erot = 0.273271857837846 | epot = -15.1069911372907 | etot = -14.6424332449512 774000 ekin = 0.194510000609648 | erot = 0.264655458971537 | epot = -15.1015987045095 | etot = -14.6424332449283 775000 ekin = 0.199490639679984 | erot = 0.26119419315712 | epot = -15.1031180777729 | etot = -14.6424332449358 776000 ekin = 0.206067477066117 | erot = 0.262965803936521 | epot = -15.1114665259767 | etot = -14.642433244974 777000 ekin = 0.213875019086253 | erot = 0.26977856841343 | epot = -15.1260868325399 | etot = -14.6424332450402 778000 ekin = 0.222366868965248 | erot = 0.28118879067645 | epot = -15.1459889047707 | etot = -14.642433245129 779000 ekin = 0.230862102269003 | erot = 0.296535944175655 | epot = -15.1698312916776 | etot = -14.642433245233 780000 ekin = 0.238608567019459 | erot = 0.314993169090484 | epot = -15.1960349814533 | etot = -14.6424332453433 781000 ekin = 0.244855557741724 | erot = 0.335629445234017 | epot = -15.2229182484265 | etot = -14.6424332454508 782000 ekin = 0.248927612478539 | erot = 0.357478674283243 | epot = -15.2488395323083 | etot = -14.6424332455465 783000 ekin = 0.250291897529527 | erot = 0.379610269023874 | epot = -15.2723354121762 | etot = -14.6424332456228 784000 ekin = 0.248613283253061 | erot = 0.401195731117841 | epot = -15.2922422600443 | etot = -14.6424332456734 785000 ekin = 0.243793133450601 | erot = 0.421566090461024 | epot = -15.307792469606 | etot = -14.6424332456943 786000 ekin = 0.235989501852303 | erot = 0.440255905201143 | epot = -15.3186786527374 | etot = -14.6424332456839 787000 ekin = 0.225617610784108 | erot = 0.457030673426751 | epot = -15.3250815298537 | etot = -14.6424332456428 788000 ekin = 0.213330260901183 | erot = 0.471895861690619 | epot = -15.3276593681661 | etot = -14.6424332455743 789000 ekin = 0.199978499676554 | erot = 0.485087183878154 | epot = -15.3274989290383 | etot = -14.6424332454836 790000 ekin = 0.186553834702685 | erot = 0.49704314123859 | epot = -15.3260302213197 | etot = -14.6424332453784 791000 ekin = 0.1741147667921 | erot = 0.50836204856622 | epot = -15.3249100606257 | etot = -14.6424332452674 792000 ekin = 0.163702420431701 | erot = 0.51974673917794 | epot = -15.3258824047698 | etot = -14.6424332451602 793000 ekin = 0.156252224966457 | erot = 0.531940822987137 | epot = -15.3306262930203 | etot = -14.6424332450667 794000 ekin = 0.152510350035464 | erot = 0.545660777313288 | epot = -15.3406043723442 | etot = -14.6424332449954 795000 ekin = 0.152964251159109 | erot = 0.561528326979684 | epot = -15.3569258230922 | etot = -14.6424332449534 796000 ekin = 0.157795747358515 | erot = 0.580007578776928 | epot = -15.3802365710806 | etot = -14.6424332449452 797000 ekin = 0.166862457859355 | erot = 0.601351255568643 | epot = -15.4106469584005 | etot = -14.6424332449725 798000 ekin = 0.179709603433533 | erot = 0.625560121844511 | epot = -15.4477029703124 | etot = -14.6424332450343 799000 ekin = 0.195609966062582 | erot = 0.652359247175382 | epot = -15.4904024583648 | etot = -14.6424332451268 800000 ekin = 0.21362615879192 | erot = 0.681194021872161 | epot = -15.5372534259079 | etot = -14.6424332452438 801000 ekin = 0.232687040194013 | erot = 0.711247726384676 | epot = -15.5863680119565 | etot = -14.6424332453778 802000 ekin = 0.251669429106418 | erot = 0.741480919833798 | epot = -15.6355835944601 | etot = -14.6424332455199 803000 ekin = 0.269477067858474 | erot = 0.770691008418421 | epot = -15.6826013219377 | etot = -14.6424332456608 804000 ekin = 0.285110541457613 | erot = 0.797588259155307 | epot = -15.7251320464044 | etot = -14.6424332457915 805000 ekin = 0.297723982505881 | erot = 0.820882528796191 | epot = -15.7610397572058 | etot = -14.6424332459037 806000 ekin = 0.306666387686681 | erot = 0.839373432909927 | epot = -15.7884730665872 | etot = -14.6424332459906 807000 ekin = 0.31150697555513 | erot = 0.852035914442321 | epot = -15.8059761360442 | etot = -14.6424332460468 808000 ekin = 0.312045176252278 | erot = 0.858093398524838 | epot = -15.8125718208465 | etot = -14.6424332460693 809000 ekin = 0.308306642386273 | erot = 0.857071970755581 | epot = -15.8078118591994 | etot = -14.6424332460575 810000 ekin = 0.300527220558769 | erot = 0.848831113926185 | epot = -15.7917915804976 | etot = -14.6424332460127 811000 ekin = 0.289127204418015 | erot = 0.833569138620148 | epot = -15.7651295889766 | etot = -14.6424332459384 812000 ekin = 0.274678427598496 | erot = 0.811804116491607 | epot = -15.7289157899298 | etot = -14.6424332458397 813000 ekin = 0.257866835579426 | erot = 0.784333459541846 | epot = -15.684633540844 | etot = -14.6424332457228 814000 ekin = 0.23945308058931 | erot = 0.752176980196106 | epot = -15.63406330638 | etot = -14.6424332455946 815000 ekin = 0.220233415146519 | erot = 0.716509170266752 | epot = -15.5791758308753 | etot = -14.642433245462 816000 ekin = 0.201002751041399 | erot = 0.678586569748396 | epot = -15.5220225661216 | etot = -14.6424332453318 817000 ekin = 0.18252126107505 | erot = 0.639675603865343 | epot = -15.4646301101503 | etot = -14.6424332452099 818000 ekin = 0.165485401522846 | erot = 0.600985363831713 | epot = -15.4089040104561 | etot = -14.6424332451015 819000 ekin = 0.150503789775747 | erot = 0.563608719249245 | epot = -15.3565457540357 | etot = -14.6424332450107 820000 ekin = 0.138078032174272 | erot = 0.528474068971833 | epot = -15.3089853460868 | etot = -14.6424332449407 821000 ekin = 0.128588386726511 | erot = 0.496309093116561 | epot = -15.2673307247364 | etot = -14.6424332448933 822000 ekin = 0.122284066133867 | erot = 0.467617125513717 | epot = -15.2323344365172 | etot = -14.6424332448696 823000 ekin = 0.119278020922156 | erot = 0.442666228475767 | epot = -15.2043774942676 | etot = -14.6424332448697 824000 ekin = 0.11954615860232 | erot = 0.421490682734675 | epot = -15.1834700862293 | etot = -14.6424332448923 825000 ekin = 0.122931110514063 | erot = 0.403904342218782 | epot = -15.1692686976681 | etot = -14.6424332449353 826000 ekin = 0.129150803764736 | erot = 0.389525074994087 | epot = -15.1611091237546 | etot = -14.6424332449958 827000 ekin = 0.13781217640048 | erot = 0.377809252263739 | epot = -15.1580546737341 | etot = -14.6424332450699 828000 ekin = 0.148430331610552 | erot = 0.368094906955303 | epot = -15.1589584837189 | etot = -14.642433245153 829000 ekin = 0.160453205764678 | erot = 0.359651737503965 | epot = -15.1625381885083 | etot = -14.6424332452397 830000 ekin = 0.173291382900488 | erot = 0.351735589536941 | epot = -15.1674602177616 | etot = -14.6424332453242 831000 ekin = 0.186352012967306 | erot = 0.343644456321439 | epot = -15.1724297146895 | etot = -14.6424332454008 832000 ekin = 0.199074924610257 | erot = 0.334772487912775 | epot = -15.1762806579872 | etot = -14.6424332454642 833000 ekin = 0.21096808488557 | erot = 0.324658115180945 | epot = -15.1780594455761 | etot = -14.6424332455096 834000 ekin = 0.221638757262048 | erot = 0.313022323435154 | epot = -15.1770943262313 | etot = -14.6424332455341 835000 ekin = 0.230816330006817 | erot = 0.299793483320239 | epot = -15.1730430588632 | etot = -14.6424332455362 836000 ekin = 0.238363132178598 | erot = 0.285116039955304 | epot = -15.1659124176506 | etot = -14.6424332455167 837000 ekin = 0.244270841534601 | erot = 0.269341751255032 | epot = -15.1560458382682 | etot = -14.6424332454786 838000 ekin = 0.248642320238311 | erot = 0.253003904100191 | epot = -15.1440794697648 | etot = -14.6424332454263 839000 ekin = 0.251661569329026 | erot = 0.236776758984402 | epot = -15.1308715736792 | etot = -14.6424332453657 840000 ekin = 0.253557306828186 | erot = 0.221424057159563 | epot = -15.1174146092908 | etot = -14.6424332453031 841000 ekin = 0.254567562695226 | erot = 0.207741475742368 | epot = -15.1047422836813 | etot = -14.6424332452437 842000 ekin = 0.254912814680658 | erot = 0.196498262353642 | epot = -15.0938443222261 | etot = -14.6424332451918 843000 ekin = 0.254783130761356 | erot = 0.188382921786835 | epot = -15.0855992976984 | etot = -14.6424332451502 844000 ekin = 0.254340789692271 | erot = 0.183956927272144 | epot = -15.0807309620841 | etot = -14.6424332451197 845000 ekin = 0.253734932885291 | erot = 0.183619247980767 | epot = -15.0797874259665 | etot = -14.6424332451004 846000 ekin = 0.253120504189352 | erot = 0.187583282240028 | epot = -15.083137031521 | etot = -14.6424332450917 847000 ekin = 0.252671650081555 | erot = 0.195866742639204 | epot = -15.0909716378138 | etot = -14.6424332450931 848000 ekin = 0.252580915304149 | erot = 0.20829422246311 | epot = -15.1033083828722 | etot = -14.6424332451049 849000 ekin = 0.253039966843155 | erot = 0.224511555531671 | epot = -15.1199847675026 | etot = -14.6424332451278 850000 ekin = 0.254204001794827 | erot = 0.244010590097553 | epot = -15.1406478370548 | etot = -14.6424332451625 851000 ekin = 0.256148339024765 | erot = 0.266162563602365 | epot = -15.1647441478362 | etot = -14.6424332452091 852000 ekin = 0.258829686440353 | erot = 0.290257858698016 | epot = -15.1915207904047 | etot = -14.6424332452664 853000 ekin = 0.262064657830116 | erot = 0.315549558167712 | epot = -15.2200474613291 | etot = -14.6424332453313 854000 ekin = 0.265534116125784 | erot = 0.341297947736661 | epot = -15.2492653092617 | etot = -14.6424332453992 855000 ekin = 0.268815174658043 | erot = 0.366813004431579 | epot = -15.2780614245539 | etot = -14.6424332454642 856000 ekin = 0.271435486960036 | erot = 0.391492007902628 | epot = -15.3053607403828 | etot = -14.6424332455201 857000 ekin = 0.272939108069001 | erot = 0.414849750475152 | epot = -15.3302221041057 | etot = -14.6424332455615 858000 ekin = 0.272951155045922 | erot = 0.43653939069034 | epot = -15.3519237913207 | etot = -14.6424332455845 859000 ekin = 0.271229880682349 | erot = 0.45636275006221 | epot = -15.3700258763315 | etot = -14.6424332455869 860000 ekin = 0.267698633839169 | erot = 0.474269718464024 | epot = -15.3844015978727 | etot = -14.6424332455695 861000 ekin = 0.262455001757241 | erot = 0.49034731601152 | epot = -15.3952355633029 | etot = -14.6424332455341 862000 ekin = 0.25575879717988 | erot = 0.504799761302853 | epot = -15.4029918039674 | etot = -14.6424332454846 863000 ekin = 0.248003564343274 | erot = 0.51792153281644 | epot = -15.4083583425854 | etot = -14.6424332454256 864000 ekin = 0.239677655585274 | erot = 0.530065823507129 | epot = -15.4121767244547 | etot = -14.6424332453623 865000 ekin = 0.231320889444316 | erot = 0.541610953537655 | epot = -15.4153650882814 | etot = -14.6424332452994 866000 ekin = 0.223481813673762 | erot = 0.552927233334676 | epot = -15.4188422922498 | etot = -14.6424332452414 867000 ekin = 0.216679174488042 | erot = 0.564346499434233 | epot = -15.4234589191143 | etot = -14.642433245192 868000 ekin = 0.211369750013041 | erot = 0.576136138939756 | epot = -15.4299391341068 | etot = -14.642433245154 869000 ekin = 0.207923502302012 | erot = 0.588478941151288 | epot = -15.4388356885826 | etot = -14.6424332451293 870000 ekin = 0.206606152993218 | erot = 0.601459626889061 | epot = -15.4504990250012 | etot = -14.6424332451189 871000 ekin = 0.207568796750693 | erot = 0.615058451103092 | epot = -15.4650604929769 | etot = -14.6424332451232 872000 ekin = 0.210843969893697 | erot = 0.629151875755849 | epot = -15.4824290907908 | etot = -14.6424332451412 873000 ekin = 0.216347593110921 | erot = 0.643519970828816 | epot = -15.5023008091116 | etot = -14.6424332451719 874000 ekin = 0.223886305135079 | erot = 0.657859909724887 | epot = -15.5241794600731 | etot = -14.6424332452131 875000 ekin = 0.233169807545165 | erot = 0.671804662204345 | epot = -15.5474077150121 | etot = -14.6424332452626 876000 ekin = 0.243827877956283 | erot = 0.684945735792735 | epot = -15.5712068590662 | etot = -14.6424332453172 877000 ekin = 0.255431632539533 | erot = 0.69685856734687 | epot = -15.59472344526 | etot = -14.6424332453736 878000 ekin = 0.267518408507977 | erot = 0.707128927380794 | epot = -15.6170805813173 | etot = -14.6424332454285 879000 ekin = 0.279619300255103 | erot = 0.715378495713086 | epot = -15.6374310414467 | etot = -14.6424332454785 880000 ekin = 0.291287955018077 | erot = 0.721287639191124 | epot = -15.6550088397298 | etot = -14.6424332455206 881000 ekin = 0.302128778463813 | erot = 0.724613422802814 | epot = -15.6691754468188 | etot = -14.6424332455522 882000 ekin = 0.311822304069663 | erot = 0.725201068169202 | epot = -15.6794566178107 | etot = -14.6424332455718 883000 ekin = 0.320145243790182 | erot = 0.722987481096826 | epot = -15.6855659704656 | etot = -14.6424332455786 884000 ekin = 0.326982762202934 | erot = 0.717996120152177 | epot = -15.6874121279285 | etot = -14.6424332455734 885000 ekin = 0.332330882217903 | erot = 0.710323349665429 | epot = -15.6850874774411 | etot = -14.6424332455577 886000 ekin = 0.3362876733376 | erot = 0.700117442969925 | epot = -15.6788383618422 | etot = -14.6424332455347 887000 ekin = 0.339032964159152 | erot = 0.687552454430956 | epot = -15.669018664098 | etot = -14.6424332455079 888000 ekin = 0.340797654552513 | erot = 0.672800100939676 | epot = -15.6560310009738 | etot = -14.6424332454816 889000 ekin = 0.34182510616745 | erot = 0.656003407096659 | epot = -15.6402617587242 | etot = -14.6424332454601 890000 ekin = 0.342328347583626 | erot = 0.637256013160498 | epot = -15.6220176061908 | etot = -14.6424332454466 891000 ekin = 0.342447730500156 | erot = 0.616590618565209 | epot = -15.6014715945095 | etot = -14.6424332454441 892000 ekin = 0.342214057419173 | erot = 0.593979026501716 | epot = -15.5786263293744 | etot = -14.6424332454535 893000 ekin = 0.341522004916655 | erot = 0.569344767729282 | epot = -15.5533000181202 | etot = -14.6424332454743 894000 ekin = 0.340117934122973 | erot = 0.542587519912699 | epot = -15.5251386995399 | etot = -14.6424332455043 895000 ekin = 0.337605044786591 | erot = 0.513616778977829 | epot = -15.4936550693041 | etot = -14.6424332455397 896000 ekin = 0.333467462875004 | erot = 0.482390775172149 | epot = -15.4582914836226 | etot = -14.6424332455754 897000 ekin = 0.327113397523287 | erot = 0.448955709001752 | epot = -15.4185023521305 | etot = -14.6424332456055 898000 ekin = 0.317936017621248 | erot = 0.413480165458506 | epot = -15.3738494287033 | etot = -14.6424332456235 899000 ekin = 0.305389123795995 | erot = 0.376280077469328 | epot = -15.3241024468887 | etot = -14.6424332456234 900000 ekin = 0.289072881395205 | erot = 0.33783075231933 | epot = -15.2693368793137 | etot = -14.6424332455992 901000 ekin = 0.268822686259722 | erot = 0.298764046957525 | epot = -15.210019978764 | etot = -14.6424332455467 902000 ekin = 0.244791653969059 | erot = 0.259850521118117 | epot = -15.1470754205508 | etot = -14.6424332454636 903000 ekin = 0.217514571462647 | erot = 0.221968047210559 | epot = -15.0819158640231 | etot = -14.6424332453499 904000 ekin = 0.187939204411547 | erot = 0.186059692012671 | epot = -15.0164321416336 | etot = -14.6424332452094 905000 ekin = 0.157410847731421 | erot = 0.153084564883885 | epot = -14.9529286576649 | etot = -14.6424332450496 906000 ekin = 0.127599356271486 | erot = 0.123965703545322 | epot = -14.8939983046986 | etot = -14.6424332448818 907000 ekin = 0.100365589130874 | erot = 0.0995389863896986 | epot = -14.8423378202417 | etot = -14.6424332447211 908000 ekin = 0.0775759855947723 | erot = 0.0805066337401136 | epot = -14.8005158639184 | etot = -14.6424332445836 909000 ekin = 0.0608876950035596 | erot = 0.0673982354566904 | epot = -14.7707191749448 | etot = -14.6424332444846 910000 ekin = 0.0515382922990323 | erot = 0.0605415547705503 | epot = -14.754513091506 | etot = -14.6424332444364 911000 ekin = 0.0501789452912214 | erot = 0.0600446989619074 | epot = -14.7526568886984 | etot = -14.6424332444452 912000 ekin = 0.0567846925756438 | erot = 0.0657906450220636 | epot = -14.7650085821077 | etot = -14.64243324451 913000 ekin = 0.0706603747975919 | erot = 0.0774445361854764 | epot = -14.7905381556062 | etot = -14.6424332446231 914000 ekin = 0.0905398584143928 | erot = 0.09447356942817 | epot = -14.8274466726137 | etot = -14.6424332447712 915000 ekin = 0.114756144633922 | erot = 0.116178630204486 | epot = -14.8733680197766 | etot = -14.6424332449382 916000 ekin = 0.1414470434077 | erot = 0.141736093135148 | epot = -14.9256163816507 | etot = -14.6424332451079 917000 ekin = 0.168758535424857 | erot = 0.170247440483861 | epot = -14.9814392211747 | etot = -14.642433245266 918000 ekin = 0.195014913443985 | erot = 0.200793639362916 | epot = -15.0382417982087 | etot = -14.6424332454018 919000 ekin = 0.218837422087163 | erot = 0.232490666329869 | epot = -15.0937613339254 | etot = -14.6424332455083 920000 ekin = 0.239206641026251 | erot = 0.264542267085451 | epot = -15.1461821536942 | etot = -14.6424332455825 921000 ekin = 0.255474577150147 | erot = 0.296286050795695 | epot = -15.1941938735699 | etot = -14.6424332456241 922000 ekin = 0.267338631216215 | erot = 0.3272293631989 | epot = -15.2370012400505 | etot = -14.6424332456354 923000 ekin = 0.274791412213643 | erot = 0.357072039931594 | epot = -15.2742966977653 | etot = -14.6424332456201 924000 ekin = 0.278059017514867 | erot = 0.385714059427163 | epot = -15.3062063225251 | etot = -14.642433245583 925000 ekin = 0.277537405166003 | erot = 0.413247220090432 | epot = -15.3332178707861 | etot = -14.6424332455297 926000 ekin = 0.273733135235186 | erot = 0.439931173656859 | epot = -15.3560975543577 | etot = -14.6424332454656 927000 ekin = 0.2672118596377 | erot = 0.466155363878069 | epot = -15.3758004689124 | etot = -14.6424332453966 928000 ekin = 0.258555847531663 | erot = 0.492389553498773 | epot = -15.3933786463588 | etot = -14.6424332453284 929000 ekin = 0.24833056788698 | erot = 0.519126582978183 | epot = -15.4098903961313 | etot = -14.6424332452661 930000 ekin = 0.237059747160854 | erot = 0.546821711628368 | epot = -15.4263147040038 | etot = -14.6424332452146 931000 ekin = 0.225208144800208 | erot = 0.575833282920124 | epot = -15.443474672898 | etot = -14.6424332451776 932000 ekin = 0.213171319360021 | erot = 0.606369490848263 | epot = -15.4619740553664 | etot = -14.6424332451581 933000 ekin = 0.201271722990002 | erot = 0.638445690375275 | epot = -15.4821506585228 | etot = -14.6424332451576 934000 ekin = 0.1897604601043 | erot = 0.671856006695392 | epot = -15.5040497119758 | etot = -14.6424332451761 935000 ekin = 0.178823941832683 | erot = 0.706161996583481 | epot = -15.5274191836287 | etot = -14.6424332452125 936000 ekin = 0.168594479109542 | erot = 0.740699865833205 | epot = -15.5517275902069 | etot = -14.6424332452642 937000 ekin = 0.159163635629853 | erot = 0.774606336201985 | epot = -15.5762032171592 | etot = -14.6424332453274 938000 ekin = 0.150596971910365 | erot = 0.806861786792148 | epot = -15.5998920040998 | etot = -14.6424332453973 939000 ekin = 0.142948711628503 | erot = 0.836347883522741 | epot = -15.6217298406201 | etot = -14.6424332454689 940000 ekin = 0.136274889167954 | erot = 0.861915676025228 | epot = -15.6406238107298 | etot = -14.6424332455366 941000 ekin = 0.130643703196503 | erot = 0.882459199117352 | epot = -15.6555361479093 | etot = -14.6424332455954 942000 ekin = 0.126142088159133 | erot = 0.896989065169588 | epot = -15.6655643989696 | etot = -14.6424332456409 943000 ekin = 0.122877886109422 | erot = 0.904700444356994 | epot = -15.6700115761358 | etot = -14.6424332456694 944000 ekin = 0.120977407412092 | erot = 0.905030230235766 | epot = -15.6684408833268 | etot = -14.6424332456789 945000 ekin = 0.120578563691415 | erot = 0.897699054745272 | epot = -15.6607108641053 | etot = -14.6424332456687 946000 ekin = 0.121820103594848 | erot = 0.882735070928782 | epot = -15.6469884201628 | etot = -14.6424332456392 947000 ekin = 0.12482776113095 | erot = 0.860477935597256 | epot = -15.6277389423208 | etot = -14.6424332455926 948000 ekin = 0.129698334170892 | erot = 0.831563037039252 | epot = -15.6036946167425 | etot = -14.6424332455323 949000 ekin = 0.136482857560577 | erot = 0.79688755472377 | epot = -15.575803657747 | etot = -14.6424332454626 950000 ekin = 0.145170138933631 | erot = 0.757561255989922 | epot = -15.5451646403118 | etot = -14.6424332453883 951000 ekin = 0.155672002997439 | erot = 0.714845916095212 | epot = -15.5129511644071 | etot = -14.6424332453145 952000 ekin = 0.167811650838207 | erot = 0.670087833251298 | epot = -15.4803327293357 | etot = -14.6424332452462 953000 ekin = 0.181316579472716 | erot = 0.624648095212403 | epot = -15.448397919873 | etot = -14.6424332451879 954000 ekin = 0.195817500701975 | erot = 0.579835080695394 | epot = -15.4180858265403 | etot = -14.642433245143 955000 ekin = 0.210854606876723 | erot = 0.536843219767467 | epot = -15.3901310717581 | etot = -14.6424332451139 956000 ekin = 0.225892299836499 | erot = 0.496701376789209 | epot = -15.3650269217274 | etot = -14.6424332451017 957000 ekin = 0.240343066496853 | erot = 0.460233438090621 | epot = -15.3430097496933 | etot = -14.6424332451058 958000 ekin = 0.253600493836736 | erot = 0.42803284988996 | epot = -15.3240665888511 | etot = -14.6424332451244 959000 ekin = 0.26508043374485 | erot = 0.400452005454048 | epot = -15.3079656843528 | etot = -14.6424332451539 960000 ekin = 0.274268068126471 | erot = 0.377606549444118 | epot = -15.2943078627606 | etot = -14.6424332451901 961000 ekin = 0.280767177999 | erot = 0.359393861243669 | epot = -15.2825942844703 | etot = -14.6424332452277 962000 ekin = 0.284346484058602 | erot = 0.345524198810441 | epot = -15.2723039281306 | etot = -14.6424332452616 963000 ekin = 0.284976816085034 | erot = 0.335562232323024 | epot = -15.2629722936952 | etot = -14.6424332452871 964000 ekin = 0.282852494243522 | erot = 0.32897598649096 | epot = -15.2542617260352 | etot = -14.6424332453007 965000 ekin = 0.278391086611738 | erot = 0.325189577593378 | epot = -15.2460139095058 | etot = -14.6424332453007 966000 ekin = 0.272207924676691 | erot = 0.323635640146036 | epot = -15.2382768101097 | etot = -14.642433245287 967000 ekin = 0.265065367869027 | erot = 0.323803079983457 | epot = -15.2313016931143 | etot = -14.6424332452618 968000 ekin = 0.257801293713719 | erot = 0.325275872287662 | epot = -15.2255104112302 | etot = -14.6424332452289 969000 ekin = 0.251245661475449 | erot = 0.327759142574007 | epot = -15.2214380492423 | etot = -14.6424332451928 970000 ekin = 0.246137008995739 | erot = 0.331089781179757 | epot = -15.2196600353342 | etot = -14.6424332451587 971000 ekin = 0.243051319619966 | erot = 0.33523032566459 | epot = -15.2207148904156 | etot = -14.642433245131 972000 ekin = 0.242353409643608 | erot = 0.340246678804723 | epot = -15.2250333335617 | etot = -14.6424332451134 973000 ekin = 0.244176338168007 | erot = 0.346272190711145 | epot = -15.2328817739873 | etot = -14.6424332451082 974000 ekin = 0.248428661663755 | erot = 0.353462430362483 | epot = -15.2443243371428 | etot = -14.6424332451165 975000 ekin = 0.254824314808551 | erot = 0.361946299431228 | epot = -15.2592038593783 | etot = -14.6424332451385 976000 ekin = 0.262926848825407 | erot = 0.371779749930384 | epot = -15.2771398439293 | etot = -14.6424332451735 977000 ekin = 0.272199235334814 | erot = 0.382908123264365 | epot = -15.297540603819 | etot = -14.6424332452198 978000 ekin = 0.282052066854459 | erot = 0.395142048097357 | epot = -15.3196273602271 | etot = -14.6424332452753 979000 ekin = 0.291885751915387 | erot = 0.408150081470895 | epot = -15.3424690787234 | etot = -14.6424332453371 980000 ekin = 0.30112508378997 | erot = 0.421469125221684 | epot = -15.3650274544136 | etot = -14.642433245402 981000 ekin = 0.309246535916074 | erot = 0.434531423654951 | epot = -15.3862112050371 | etot = -14.642433245466 982000 ekin = 0.315799497488349 | erot = 0.44670496561477 | epot = -15.4049377086282 | etot = -14.6424332455251 983000 ekin = 0.320422573217601 | erot = 0.457342632741541 | epot = -15.4201984515344 | etot = -14.6424332455753 984000 ekin = 0.322855465254285 | erot = 0.465834622596771 | epot = -15.4311233334638 | etot = -14.6424332456128 985000 ekin = 0.32294630247049 | erot = 0.471658590971291 | epot = -15.4370381390766 | etot = -14.6424332456348 986000 ekin = 0.320653917800856 | erot = 0.474422556587777 | epot = -15.4375097200284 | etot = -14.6424332456398 987000 ekin = 0.316044627357359 | erot = 0.47389675551299 | epot = -15.4323746284975 | etot = -14.6424332456271 988000 ekin = 0.309283477264266 | erot = 0.470032116942702 | epot = -15.4217488398045 | etot = -14.6424332455975 989000 ekin = 0.300620522165247 | erot = 0.462964620619614 | epot = -15.4060183883377 | etot = -14.6424332455528 990000 ekin = 0.290373280687973 | erot = 0.453006262992725 | epot = -15.3858127891764 | etot = -14.6424332454957 991000 ekin = 0.278906915703279 | erot = 0.440624526217148 | epot = -15.3619646873498 | etot = -14.6424332454294 992000 ekin = 0.266613826413674 | erot = 0.42641300688918 | epot = -15.3354600786602 | etot = -14.6424332453573 993000 ekin = 0.253894212446015 | erot = 0.411056197522459 | epot = -15.3073836552517 | etot = -14.6424332452832 994000 ekin = 0.241138837000525 | erot = 0.395291372386185 | epot = -15.2788634545968 | etot = -14.6424332452101 995000 ekin = 0.228714768908315 | erot = 0.37987020785268 | epot = -15.2510182219022 | etot = -14.6424332451412 996000 ekin = 0.216954417472588 | erot = 0.365522282704471 | epot = -15.224909945256 | etot = -14.6424332450789 997000 ekin = 0.206147766458975 | erot = 0.352922066135133 | epot = -15.2015030776194 | etot = -14.6424332450253 998000 ekin = 0.196537413161466 | erot = 0.342660495987147 | epot = -15.1816311541304 | etot = -14.6424332449818 999000 ekin = 0.188315843917223 | erot = 0.335221830000783 | epot = -15.1659709188674 | etot = -14.6424332449494 1000000 ekin = 0.181624323072292 | erot = 0.330966139643599 | epot = -15.155023707645 | etot = -14.6424332449291 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -0.00017938261 Loop time of 20.6222 on 1 procs for 1000000 steps with 10 atoms Performance: 41896.597 tau/day, 48491.432 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.511 | 16.511 | 16.511 | 0.0 | 80.07 Bond | 0.67362 | 0.67362 | 0.67362 | 0.0 | 3.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28264 | 0.28264 | 0.28264 | 0.0 | 1.37 Output | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.00 Modify | 2.735 | 2.735 | 2.735 | 0.0 | 13.26 Other | | 0.4197 | | | 2.04 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43 ave 43 max 43 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43 Ave neighs/atom = 4.3 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 index 0d41a5813..ba8d09991 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.24Mar17.duplex1.g++.4 @@ -1,1161 +1,1161 @@ LAMMPS (24 Mar 2017) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex1 orthogonal box = (-20 -20 -20) to (20 20 20) 1 by 2 by 2 MPI processor grid reading atoms ... 10 atoms reading velocities ... 10 velocities 10 ellipsoids scanning bonds ... 2 = max bonds/atom reading bonds ... 8 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors set atom * mass 3.1575 10 settings made for mass group all type 1 4 10 atoms in group all # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 # NVE ensemble fix 1 all nve/dot #fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.92828 ghost atom cutoff = 1.92828 binsize = 0.964142, bins = 42 42 42 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair oxdna/excv, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna/stk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna/hbond, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna/xstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna/coaxstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 3000 ekin = 0.00997964450840756 | erot = 0.0366523356056466 | epot = -14.6890652250033 | etot = -14.6424332448892 4000 ekin = 0.017388811129498 | erot = 0.0643039804300251 | epot = -14.7241260365031 | etot = -14.6424332449436 5000 ekin = 0.0264744514136422 | erot = 0.0987844033142134 | epot = -14.7676920997383 | etot = -14.6424332450104 6000 ekin = 0.0369277948555727 | erot = 0.13933657105258 | epot = -14.8186976109956 | etot = -14.6424332450875 7000 ekin = 0.0483950557190949 | erot = 0.18508629569211 | epot = -14.8759145965832 | etot = -14.642433245172 8000 ekin = 0.0604909336919856 | erot = 0.235071307523581 | epot = -14.9379954864767 | etot = -14.6424332452611 9000 ekin = 0.0728137406439518 | erot = 0.288273694501614 | epot = -15.003520680497 | etot = -14.6424332453514 10000 ekin = 0.0849615563084574 | erot = 0.343654369293588 | epot = -15.0710491710418 | etot = -14.6424332454398 11000 ekin = 0.0965486715044103 | erot = 0.400187932108392 | epot = -15.1391698491357 | etot = -14.6424332455229 12000 ekin = 0.107221466282716 | erot = 0.456896095459393 | epot = -15.2065508073401 | etot = -14.642433245598 13000 ekin = 0.116672809719361 | erot = 0.512877765427946 | epot = -15.27198382081 | etot = -14.6424332456627 14000 ekin = 0.124654073730849 | erot = 0.567333962045503 | epot = -15.3344212814915 | etot = -14.6424332457151 15000 ekin = 0.130983939684084 | erot = 0.619586028257146 | epot = -15.3930032136957 | etot = -14.6424332457544 16000 ekin = 0.135553354544703 | erot = 0.66908602849033 | epot = -15.4470726288154 | etot = -14.6424332457804 17000 ekin = 0.138326263958104 | erot = 0.715418858086103 | epot = -15.4961783678378 | etot = -14.6424332457936 18000 ekin = 0.139336096663942 | erot = 0.758296324628468 | epot = -15.5400656670878 | etot = -14.6424332457954 19000 ekin = 0.138678360045107 | erot = 0.797544234276629 | epot = -15.5786558401095 | etot = -14.6424332457878 20000 ekin = 0.136500074655344 | erot = 0.83308420441182 | epot = -15.6120175248401 | etot = -14.642433245773 21000 ekin = 0.13298706528568 | erot = 0.864912408453368 | epot = -15.6403327194924 | etot = -14.6424332457533 22000 ekin = 0.128350288213599 | erot = 0.893077649558725 | epot = -15.6638611835035 | etot = -14.6424332457311 23000 ekin = 0.122812385135574 | erot = 0.917661024684598 | epot = -15.6829066555285 | etot = -14.6424332457083 24000 ekin = 0.116595521408358 | erot = 0.938759014332585 | epot = -15.6977877814273 | etot = -14.6424332456863 25000 ekin = 0.109911323474882 | erot = 0.95647120734756 | epot = -15.7088157764886 | etot = -14.6424332456662 26000 ekin = 0.102953426207684 | erot = 0.970893163953299 | epot = -15.7162798358093 | etot = -14.6424332456483 27000 ekin = 0.0958928250746602 | erot = 0.982114250193902 | epot = -15.7204403209011 | etot = -14.6424332456326 28000 ekin = 0.08887594109497 | erot = 0.990219731539409 | epot = -15.721528918253 | etot = -14.6424332456186 29000 ekin = 0.0820250748771992 | erot = 0.995296041202176 | epot = -15.7197543616852 | etot = -14.6424332456058 30000 ekin = 0.0754407616837525 | erot = 0.997437949319921 | epot = -15.7153119565969 | etot = -14.6424332455933 31000 ekin = 0.0692054432607511 | erot = 0.996756332760935 | epot = -15.708395021602 | etot = -14.6424332455803 32000 ekin = 0.0633878377974532 | erot = 0.993385345347625 | epot = -15.6992064287111 | etot = -14.6424332455661 33000 ekin = 0.0580474070866977 | erot = 0.987487973308193 | epot = -15.6879686259451 | etot = -14.6424332455502 34000 ekin = 0.0532383791882916 | erot = 0.979259192919847 | epot = -15.6749308176403 | etot = -14.6424332455322 35000 ekin = 0.0490128758302373 | erot = 0.96892619740531 | epot = -15.6603723187477 | etot = -14.6424332455122 36000 ekin = 0.0454228081405034 | erot = 0.956745409624112 | epot = -15.6446014632554 | etot = -14.6424332454908 37000 ekin = 0.0425203357170931 | erot = 0.942996237999014 | epot = -15.6279498191848 | etot = -14.6424332454687 38000 ekin = 0.0403568280944582 | erot = 0.927971766615185 | epot = -15.6107618401563 | etot = -14.6424332454467 39000 ekin = 0.0389804214208553 | erot = 0.911966804108842 | epot = -15.5933804709559 | etot = -14.6424332454262 40000 ekin = 0.0384324238853386 | erot = 0.89526395956212 | epot = -15.5761296288558 | etot = -14.6424332454083 41000 ekin = 0.0387429860406854 | erot = 0.878118672837898 | epot = -15.559294904273 | etot = -14.6424332453944 42000 ekin = 0.0399266053637397 | erot = 0.860744395135588 | epot = -15.543104245885 | etot = -14.6424332453857 43000 ekin = 0.041978156101278 | erot = 0.84329936535652 | epot = -15.5277107668409 | etot = -14.6424332453831 44000 ekin = 0.044870189409001 | erot = 0.825876603313516 | epot = -15.5131800381094 | etot = -14.6424332453868 45000 ekin = 0.0485521857416513 | erot = 0.808498758186241 | epot = -15.4994841893249 | etot = -14.642433245397 46000 ekin = 0.0529522094038552 | erot = 0.791119212188506 | epot = -15.486504667005 | etot = -14.6424332454127 47000 ekin = 0.0579809824244721 | erot = 0.773630265884098 | epot = -15.4740444937409 | etot = -14.6424332454323 48000 ekin = 0.0635377846502182 | erot = 0.755878310838203 | epot = -15.4618493409424 | etot = -14.6424332454539 49000 ekin = 0.0695169124467202 | erot = 0.737684732484798 | epot = -15.4496348904071 | etot = -14.6424332454756 50000 ekin = 0.0758129058465097 | erot = 0.718870126220151 | epot = -15.437116277562 | etot = -14.6424332454953 51000 ekin = 0.0823226638652294 | erot = 0.699278599520714 | epot = -15.424034508898 | etot = -14.642433245512 52000 ekin = 0.0889431481344998 | erot = 0.67879880710002 | epot = -15.4101752007595 | etot = -14.642433245525 53000 ekin = 0.0955646689265025 | erot = 0.657379086771117 | epot = -15.3953770012321 | etot = -14.6424332455345 54000 ekin = 0.10206147751016 | erot = 0.635035489169276 | epot = -15.3795302122208 | etot = -14.6424332455414 55000 ekin = 0.108282960174665 | erot = 0.611853171347244 | epot = -15.362569377068 | etot = -14.6424332455461 56000 ekin = 0.114049426282277 | erot = 0.587982945924297 | epot = -15.3444656177552 | etot = -14.6424332455486 57000 ekin = 0.119155806187163 | erot = 0.563635255922951 | epot = -15.3252243076589 | etot = -14.6424332455488 58000 ekin = 0.123384552305545 | erot = 0.539073355222428 | epot = -15.3048911530734 | etot = -14.6424332455454 59000 ekin = 0.126526300954853 | erot = 0.514606324858911 | epot = -15.2835658713509 | etot = -14.6424332455371 60000 ekin = 0.128404399836229 | erot = 0.490581338840044 | epot = -15.261418984199 | etot = -14.6424332455227 61000 ekin = 0.128898142361897 | erot = 0.467373892400972 | epot = -15.2387052802646 | etot = -14.6424332455018 62000 ekin = 0.127959880289726 | erot = 0.445374820086222 | epot = -15.2157679458511 | etot = -14.6424332454752 63000 ekin = 0.125622870624277 | erot = 0.424973765387148 | epot = -15.1930298814554 | etot = -14.642433245444 64000 ekin = 0.121999044842466 | erot = 0.406539918572074 | epot = -15.1709722088251 | etot = -14.6424332454105 65000 ekin = 0.117268056618551 | erot = 0.390401831020312 | epot = -15.1501031330161 | etot = -14.6424332453772 66000 ekin = 0.11166038525652 | erot = 0.376828594078856 | epot = -15.1309222246818 | etot = -14.6424332453464 67000 ekin = 0.105437746904482 | erot = 0.366014539811009 | epot = -15.1138855320359 | etot = -14.6424332453204 68000 ekin = 0.0988737375602389 | erot = 0.358069014155077 | epot = -15.0993759970158 | etot = -14.6424332453005 69000 ekin = 0.0922368286498126 | erot = 0.353011948771943 | epot = -15.0876820227093 | etot = -14.6424332452876 70000 ekin = 0.0857769015271899 | erot = 0.350775174164931 | epot = -15.078985320974 | etot = -14.6424332452819 71000 ekin = 0.0797156921641249 | erot = 0.351208844245481 | epot = -15.0733577816927 | etot = -14.6424332452831 72000 ekin = 0.0742409440407228 | erot = 0.354092037747166 | epot = -15.0707662270784 | etot = -14.6424332452906 73000 ekin = 0.069503749870388 | erot = 0.359146526961232 | epot = -15.0710835221349 | etot = -14.6424332453033 74000 ekin = 0.065618449742691 | erot = 0.366052769878692 | epot = -15.0741044649412 | etot = -14.6424332453199 75000 ekin = 0.0626644690394284 | erot = 0.374467290033975 | epot = -15.0795650044124 | etot = -14.642433245339 76000 ekin = 0.0606895535091863 | erot = 0.384040683403432 | epot = -15.087163482272 | etot = -14.6424332453594 77000 ekin = 0.0597139401241188 | erot = 0.394435495892894 | epot = -15.0965826813962 | etot = -14.6424332453792 78000 ekin = 0.0597350629875199 | erot = 0.405343151481916 | epot = -15.107511459867 | etot = -14.6424332453975 79000 ekin = 0.0607324264361021 | erot = 0.4164990176427 | epot = -15.1196646894919 | etot = -14.6424332454131 80000 ekin = 0.0626722904954161 | erot = 0.427694630238743 | epot = -15.1328001661592 | etot = -14.6424332454251 81000 ekin = 0.0655118235331528 | erot = 0.438786127849131 | epot = -15.1467311968152 | etot = -14.6424332454329 82000 ekin = 0.0692024020836604 | erot = 0.449698113830624 | epot = -15.1613337613509 | etot = -14.6424332454366 83000 ekin = 0.0736917936904884 | erot = 0.460422490740831 | epot = -15.1765475298676 | etot = -14.6424332454363 84000 ekin = 0.0789250526542207 | erot = 0.471012272295187 | epot = -15.1923705703823 | etot = -14.6424332454329 85000 ekin = 0.0848440878742484 | erot = 0.481570908650517 | epot = -15.2088482419521 | etot = -14.6424332454273 86000 ekin = 0.0913860133243867 | erot = 0.492238169206351 | epot = -15.2260574279515 | etot = -14.6424332454207 87000 ekin = 0.0984805441186007 | erot = 0.503174014617495 | epot = -15.2440878041506 | etot = -14.6424332454146 88000 ekin = 0.106046830302566 | erot = 0.514542076496893 | epot = -15.2630221522094 | etot = -14.6424332454099 89000 ekin = 0.113990204125935 | erot = 0.526494309539958 | epot = -15.2829177590739 | etot = -14.642433245408 90000 ekin = 0.122199339149549 | erot = 0.539158097286396 | epot = -15.3037906818453 | etot = -14.6424332454094 91000 ekin = 0.130544275968789 | erot = 0.552626637866402 | epot = -15.3256041592497 | etot = -14.6424332454146 92000 ekin = 0.138875666145969 | erot = 0.566952900962838 | epot = -15.3482618125326 | etot = -14.6424332454238 93000 ekin = 0.14702544061161 | erot = 0.582146933738122 | epot = -15.3716056197866 | etot = -14.6424332454369 94000 ekin = 0.154808946844654 | erot = 0.598175891801918 | epot = -15.3954180841001 | etot = -14.6424332454535 95000 ekin = 0.162028449598908 | erot = 0.614965942454569 | epot = -15.4194276375267 | etot = -14.6424332454732 96000 ekin = 0.168477779664562 | erot = 0.632405154082769 | epot = -15.4433161792427 | etot = -14.6424332454953 97000 ekin = 0.173947863023519 | erot = 0.650346631629065 | epot = -15.466727740172 | etot = -14.6424332455194 98000 ekin = 0.178232875001165 | erot = 0.668611435746703 | epot = -15.4892775562927 | etot = -14.6424332455449 99000 ekin = 0.181136831923469 | erot = 0.686991165056991 | epot = -15.5105612425515 | etot = -14.6424332455711 100000 ekin = 0.182480533640974 | erot = 0.705250413408614 | epot = -15.530164192647 | etot = -14.6424332455974 101000 ekin = 0.182108871449632 | erot = 0.723129571004103 | epot = -15.5476716880769 | etot = -14.6424332456232 102000 ekin = 0.179898581168339 | erot = 0.740348571091352 | epot = -15.5626803979071 | etot = -14.6424332456474 103000 ekin = 0.17576651760657 | erot = 0.756612167827034 | epot = -15.5748119311029 | etot = -14.6424332456693 104000 ekin = 0.169678431534372 | erot = 0.771617166852996 | epot = -15.5837288440748 | etot = -14.6424332456874 105000 ekin = 0.161658036036246 | erot = 0.785061742963598 | epot = -15.5891530247003 | etot = -14.6424332457005 106000 ekin = 0.151795867650305 | erot = 0.796656613426427 | epot = -15.5908857267839 | etot = -14.6424332457071 107000 ekin = 0.140257112952978 | erot = 0.806137449199291 | epot = -15.5888278078584 | etot = -14.6424332457061 108000 ekin = 0.127287240201874 | erot = 0.813277564483374 | epot = -15.5829980503819 | etot = -14.6424332456966 109000 ekin = 0.113214025491877 | erot = 0.817899691736857 | epot = -15.5735469629067 | etot = -14.642433245678 110000 ekin = 0.0984444823817425 | erot = 0.819885578056442 | epot = -15.5607633060887 | etot = -14.6424332456505 111000 ekin = 0.0834553769378644 | erot = 0.819182262548316 | epot = -15.5450708851012 | etot = -14.6424332456151 112000 ekin = 0.0687764915886182 | erot = 0.815804215096852 | epot = -15.5270139522588 | etot = -14.6424332455734 113000 ekin = 0.0549665904044371 | erot = 0.809830999846678 | epot = -15.507230835779 | etot = -14.6424332455279 114000 ekin = 0.04258305831357 | erot = 0.801400700352889 | epot = -15.486417004148 | etot = -14.6424332454815 115000 ekin = 0.0321472802146729 | erot = 0.790699910050576 | epot = -15.4652804357026 | etot = -14.6424332454374 116000 ekin = 0.0241087780358441 | erot = 0.77795154667576 | epot = -15.4444935701102 | etot = -14.6424332453986 117000 ekin = 0.0188117102739907 | erot = 0.763402004774545 | epot = -15.4246469604164 | etot = -14.6424332453678 118000 ekin = 0.0164673894168237 | erot = 0.747309167856841 | epot = -15.4062098026205 | etot = -14.6424332453468 119000 ekin = 0.0171359296540399 | erot = 0.72993256457469 | epot = -15.3895017395652 | etot = -14.6424332453364 120000 ekin = 0.0207190822436548 | erot = 0.711526526248979 | epot = -15.3746788538292 | etot = -14.6424332453366 121000 ekin = 0.0269649552324778 | erot = 0.692336677371657 | epot = -15.3617348779503 | etot = -14.6424332453462 122000 ekin = 0.0354839220302051 | erot = 0.672599570211917 | epot = -15.3505167376055 | etot = -14.6424332453634 123000 ekin = 0.0457738626455503 | erot = 0.652544850162978 | epot = -15.3407519581944 | etot = -14.6424332453859 124000 ekin = 0.0572521324300892 | erot = 0.632399068063538 | epot = -15.3320844459047 | etot = -14.6424332454111 125000 ekin = 0.0692913736007693 | erot = 0.612390156183436 | epot = -15.3241147752204 | etot = -14.6424332454362 126000 ekin = 0.0812564128179015 | erot = 0.592751635107163 | epot = -15.3164412933838 | etot = -14.6424332454587 127000 ekin = 0.0925398817831139 | erot = 0.573725774405781 | epot = -15.3086989016655 | etot = -14.6424332454766 128000 ekin = 0.102594692019405 | erot = 0.555565138942023 | epot = -15.3005930764495 | etot = -14.6424332454881 129000 ekin = 0.110961953874467 | erot = 0.538532171476875 | epot = -15.2919273708433 | etot = -14.6424332454919 130000 ekin = 0.117293279473242 | erot = 0.52289666445288 | epot = -15.2826231894136 | etot = -14.6424332454874 131000 ekin = 0.121366644775211 | erot = 0.508931150171171 | epot = -15.272731040421 | etot = -14.6424332454746 132000 ekin = 0.123095155540088 | erot = 0.496904390905875 | epot = -15.2624327918998 | etot = -14.6424332454539 133000 ekin = 0.122528239671731 | erot = 0.487073282997897 | epot = -15.2520347680959 | etot = -14.6424332454262 134000 ekin = 0.119845042601891 | erot = 0.47967360117123 | epot = -15.2419518891664 | etot = -14.6424332453933 135000 ekin = 0.115340171967418 | erot = 0.474910093717058 | epot = -15.2326835110415 | etot = -14.642433245357 136000 ekin = 0.109402419285639 | erot = 0.472946484075354 | epot = -15.2247821486809 | etot = -14.6424332453199 137000 ekin = 0.102487634022662 | erot = 0.473895929920083 | epot = -15.218816809227 | etot = -14.6424332452843 138000 ekin = 0.0950874634054098 | erot = 0.477812435585943 | epot = -15.2153331442442 | etot = -14.6424332452528 139000 ekin = 0.0876961121518108 | erot = 0.484683617751208 | epot = -15.2148129751311 | etot = -14.6424332452281 140000 ekin = 0.0807775418435451 | erot = 0.494425108540545 | epot = -15.217635895596 | etot = -14.6424332452119 141000 ekin = 0.0747355681580393 | erot = 0.506876770810791 | epot = -15.2240455841751 | etot = -14.6424332452063 142000 ekin = 0.0698891098451726 | erot = 0.521800821241339 | epot = -15.2341231762987 | etot = -14.6424332452121 143000 ekin = 0.0664544171867034 | erot = 0.538881922426252 | epot = -15.247769584843 | etot = -14.64243324523 144000 ekin = 0.064535510469277 | erot = 0.557729316021967 | epot = -15.2646980717509 | etot = -14.6424332452596 145000 ekin = 0.0641233595163659 | erot = 0.577881111413926 | epot = -15.2844377162305 | etot = -14.6424332453002 146000 ekin = 0.065103607751629 | erot = 0.598810893852487 | epot = -15.3063477469542 | etot = -14.6424332453501 147000 ekin = 0.0672719578975296 | erot = 0.619936843682188 | epot = -15.3296420469869 | etot = -14.6424332454072 148000 ekin = 0.0703557492694474 | erot = 0.64063353819095 | epot = -15.3534225329292 | etot = -14.6424332454688 149000 ekin = 0.0740398128645644 | erot = 0.660246523237392 | epot = -15.3767195816342 | etot = -14.6424332455323 150000 ekin = 0.0779944201062649 | erot = 0.67810959037558 | epot = -15.3985372560763 | etot = -14.6424332455945 151000 ekin = 0.0819030604176924 | erot = 0.693564488647308 | epot = -15.4179007947176 | etot = -14.6424332456526 152000 ekin = 0.0854878938557652 | erot = 0.705982563002958 | epot = -15.4339037025624 | etot = -14.6424332457037 153000 ekin = 0.0885310147333713 | erot = 0.714787575381071 | epot = -15.4457518358598 | etot = -14.6424332457454 154000 ekin = 0.0908901012892559 | erot = 0.719478762726488 | epot = -15.4528021097913 | etot = -14.6424332457756 155000 ekin = 0.0925075703719017 | erot = 0.719653046096719 | epot = -15.4545938622615 | etot = -14.6424332457929 156000 ekin = 0.0934129479732407 | erot = 0.715025243753081 | epot = -15.4508714375228 | etot = -14.6424332457965 157000 ekin = 0.0937187435781918 | erot = 0.70544516394557 | epot = -15.4415971533099 | etot = -14.6424332457861 158000 ekin = 0.093610618539412 | erot = 0.690910554325135 | epot = -15.4269544186267 | etot = -14.6424332457622 159000 ekin = 0.093333017400989 | erot = 0.671575051659432 | epot = -15.4073413147861 | etot = -14.6424332457257 160000 ekin = 0.0931716565239226 | erot = 0.647750492120542 | epot = -15.3833553943224 | etot = -14.642433245678 161000 ekin = 0.0934343296226242 | erot = 0.619903194016743 | epot = -15.3557707692603 | etot = -14.6424332456209 162000 ekin = 0.0944314104796886 | erot = 0.588644098980031 | epot = -15.3255087550164 | etot = -14.6424332455567 163000 ekin = 0.0964572425730171 | erot = 0.554712943454593 | epot = -15.2936034315153 | etot = -14.6424332454877 164000 ekin = 0.0997733472794941 | erot = 0.518956918562839 | epot = -15.2611635112587 | etot = -14.6424332454164 165000 ekin = 0.10459410201863 | erot = 0.482304549423526 | epot = -15.2293318967876 | etot = -14.6424332453454 166000 ekin = 0.111075276514836 | erot = 0.445735768513645 | epot = -15.1992442903058 | etot = -14.6424332452774 167000 ekin = 0.119305597512064 | erot = 0.410249354729672 | epot = -15.1719881974565 | etot = -14.6424332452148 168000 ekin = 0.129301354723501 | erot = 0.376829046180125 | epot = -15.1485636460635 | etot = -14.6424332451599 169000 ekin = 0.141003965788129 | erot = 0.346409702528434 | epot = -15.1298469134313 | etot = -14.6424332451147 170000 ekin = 0.154280377438315 | erot = 0.319844892419163 | epot = -15.1165585149384 | etot = -14.642433245081 171000 ekin = 0.168926178619937 | erot = 0.297877221607912 | epot = -15.1092366452878 | etot = -14.64243324506 172000 ekin = 0.184671319362945 | erot = 0.281112611137957 | epot = -15.1082171755535 | etot = -14.6424332450526 173000 ekin = 0.201188345435608 | erot = 0.269999595570643 | epot = -15.1136211860654 | etot = -14.6424332450591 174000 ekin = 0.218103052205593 | erot = 0.264814547402958 | epot = -15.1253508446879 | etot = -14.6424332450793 175000 ekin = 0.235007413034248 | erot = 0.26565354594967 | epot = -15.1430942040961 | etot = -14.6424332451122 176000 ekin = 0.251474534266605 | erot = 0.272431389431399 | epot = -15.1663391688545 | etot = -14.6424332451565 177000 ekin = 0.267075225142185 | erot = 0.284887984977542 | epot = -15.1943964553297 | etot = -14.64243324521 178000 ekin = 0.281395553894086 | erot = 0.302602030913814 | epot = -15.2264308300784 | etot = -14.6424332452705 179000 ekin = 0.294054514410706 | erot = 0.325011526056047 | epot = -15.2614992858018 | etot = -14.642433245335 180000 ekin = 0.304720692895809 | erot = 0.351440214933843 | epot = -15.2985941532305 | etot = -14.6424332454008 181000 ekin = 0.31312665891731 | erot = 0.381128639600658 | epot = -15.3366885439828 | etot = -14.6424332454648 182000 ekin = 0.319079775822511 | erot = 0.413268071112237 | epot = -15.3747810924591 | etot = -14.6424332455244 183000 ekin = 0.322468290004652 | erot = 0.447035301735071 | epot = -15.4119368373172 | etot = -14.6424332455774 184000 ekin = 0.323261947553553 | erot = 0.481626155079182 | epot = -15.447321348255 | etot = -14.6424332456223 185000 ekin = 0.321506983529694 | erot = 0.516285658867092 | epot = -15.4802258880547 | etot = -14.6424332456579 186000 ekin = 0.317316057632528 | erot = 0.55033313262905 | epot = -15.5100824359457 | etot = -14.6424332456841 187000 ekin = 0.310854440588901 | erot = 0.583180936762646 | epot = -15.5364686230527 | etot = -14.6424332457011 188000 ekin = 0.302324329762727 | erot = 0.614346238386904 | epot = -15.5591038138593 | etot = -14.6424332457097 189000 ekin = 0.291949445195851 | erot = 0.643455779015123 | epot = -15.5778384699218 | etot = -14.6424332457108 190000 ekin = 0.279961942766932 | erot = 0.670244185707557 | epot = -15.5926393741802 | etot = -14.6424332457057 191000 ekin = 0.266593185652274 | erot = 0.694546781237238 | epot = -15.6035732125847 | etot = -14.6424332456952 192000 ekin = 0.252069141621898 | erot = 0.716288088791539 | epot = -15.6107904760939 | etot = -14.6424332456804 193000 ekin = 0.236610293252604 | erot = 0.735467302247627 | epot = -15.6145108411624 | etot = -14.6424332456621 194000 ekin = 0.220435149403497 | erot = 0.752141943032621 | epot = -15.615010338077 | etot = -14.6424332456409 195000 ekin = 0.203765880091669 | erot = 0.766410799035668 | epot = -15.6126099247448 | etot = -14.6424332456175 196000 ekin = 0.18683433903566 | erot = 0.778397083256566 | epot = -15.6076646678848 | etot = -14.6424332455926 197000 ekin = 0.169886782292475 | erot = 0.788232586076231 | epot = -15.6005526139356 | etot = -14.6424332455669 198000 ekin = 0.153185871076313 | erot = 0.796043434544288 | epot = -15.5916625511618 | etot = -14.6424332455412 199000 ekin = 0.137008972985806 | erot = 0.801937915803797 | epot = -15.5813801343063 | etot = -14.6424332455167 200000 ekin = 0.121642272363325 | erot = 0.805996673265862 | epot = -15.5700721911235 | etot = -14.6424332454943 201000 ekin = 0.107370722655158 | erot = 0.80826545681021 | epot = -15.5580694249408 | etot = -14.6424332454755 202000 ekin = 0.0944644042380686 | erot = 0.808750524312687 | epot = -15.5456481740119 | etot = -14.6424332454612 203000 ekin = 0.0831623790884404 | erot = 0.807416772445398 | epot = -15.5330123969864 | etot = -14.6424332454526 204000 ekin = 0.0736556272327849 | erot = 0.80418872542083 | epot = -15.5202775981042 | etot = -14.6424332454506 205000 ekin = 0.066071040166992 | erot = 0.798954607356127 | epot = -15.5074588929787 | etot = -14.6424332454556 206000 ekin = 0.0604586317676969 | erot = 0.791573809423779 | epot = -15.4944656866589 | etot = -14.6424332454674 207000 ekin = 0.0567840026879154 | erot = 0.781888054797448 | epot = -15.4811053029705 | etot = -14.6424332454851 208000 ekin = 0.0549275971597956 | erot = 0.769736381378278 | epot = -15.4670972240452 | etot = -14.6424332455071 209000 ekin = 0.0546914447534107 | erot = 0.754973659532307 | epot = -15.4520983498168 | etot = -14.642433245531 210000 ekin = 0.0558130126770382 | erot = 0.737491764373139 | epot = -15.4357380226042 | etot = -14.642433245554 211000 ekin = 0.0579847210232175 | erot = 0.717241838878594 | epot = -15.4176598054751 | etot = -14.6424332455733 212000 ekin = 0.0608768356197291 | erot = 0.694255492638144 | epot = -15.3975655738438 | etot = -14.642433245586 213000 ekin = 0.0641610427072956 | erot = 0.668662476162839 | epot = -15.37525676446 | etot = -14.6424332455898 214000 ekin = 0.06753210435751 | erot = 0.640702495518234 | epot = -15.3506678454592 | etot = -14.6424332455835 215000 ekin = 0.0707255336353407 | erot = 0.610729417269012 | epot = -15.3238881964708 | etot = -14.6424332455665 216000 ekin = 0.0735300437817614 | erot = 0.579207054839078 | epot = -15.2951703441601 | etot = -14.6424332455392 217000 ekin = 0.0757943994877656 | erot = 0.546696813211925 | epot = -15.2649244582025 | etot = -14.6424332455028 218000 ekin = 0.0774290394165114 | erot = 0.51383845121948 | epot = -15.2337007360952 | etot = -14.6424332454592 219000 ekin = 0.0784033323141814 | erot = 0.481325894964792 | epot = -15.2021624726897 | etot = -14.6424332454107 220000 ekin = 0.0787395495608023 | erot = 0.449880299622429 | epot = -15.1710530945426 | etot = -14.6424332453594 221000 ekin = 0.0785046319672615 | erot = 0.420222425160601 | epot = -15.1411603024356 | etot = -14.6424332453078 222000 ekin = 0.0778006814269721 | erot = 0.39304597217159 | epot = -15.1132798988567 | etot = -14.6424332452581 223000 ekin = 0.0767549035385447 | erot = 0.368992968911897 | epot = -15.0881811176628 | etot = -14.6424332452123 224000 ekin = 0.0755095293703893 | erot = 0.348631757033145 | epot = -15.0665745315757 | etot = -14.6424332451722 225000 ekin = 0.0742120885667742 | erot = 0.332437700429458 | epot = -15.0490830341357 | etot = -14.6424332451395 226000 ekin = 0.073006302869323 | erot = 0.320776497502283 | epot = -15.0362160454868 | etot = -14.6424332451152 227000 ekin = 0.0720238140882433 | erot = 0.313889923629061 | epot = -15.0283469828184 | etot = -14.6424332451011 228000 ekin = 0.0713769419939847 | erot = 0.311883945247506 | epot = -15.0256941323392 | etot = -14.6424332450977 229000 ekin = 0.0711526728858743 | erot = 0.314719386439641 | epot = -15.0283053044313 | etot = -14.6424332451058 230000 ekin = 0.0714080974066408 | erot = 0.322205638589943 | epot = -15.0360469811226 | etot = -14.642433245126 231000 ekin = 0.0721675361190023 | erot = 0.333998222201819 | epot = -15.0485990034788 | etot = -14.642433245158 232000 ekin = 0.0734216022905603 | erot = 0.349601270465958 | epot = -15.0654561179576 | etot = -14.6424332452011 233000 ekin = 0.0751284397505271 | erot = 0.368376135875951 | epot = -15.085937820881 | etot = -14.6424332452545 234000 ekin = 0.0772173235442621 | erot = 0.389557254433776 | epot = -15.1092078232944 | etot = -14.6424332453164 235000 ekin = 0.0795947059802265 | erot = 0.412276079790441 | epot = -15.1343040311543 | etot = -14.6424332453836 236000 ekin = 0.0821526186146775 | erot = 0.43559329564772 | epot = -15.160179159716 | etot = -14.6424332454536 237000 ekin = 0.0847791014240061 | erot = 0.458538653864716 | epot = -15.1857510008108 | etot = -14.6424332455221 238000 ekin = 0.0873700423858637 | erot = 0.480156759886701 | epot = -15.2099600478579 | etot = -14.6424332455853 239000 ekin = 0.0898415153137649 | erot = 0.499556095552604 | epot = -15.2318308565057 | etot = -14.6424332456393 240000 ekin = 0.0921414623535621 | erot = 0.515957735401017 | epot = -15.2505324434351 | etot = -14.6424332456806 241000 ekin = 0.0942594490144011 | erot = 0.528739776886579 | epot = -15.2654324716071 | etot = -14.6424332457061 242000 ekin = 0.0962332805881029 | erot = 0.537473606136305 | epot = -15.2761401324386 | etot = -14.6424332457142 243000 ekin = 0.0981515319338902 | erot = 0.541948785980292 | epot = -15.2825335636184 | etot = -14.6424332457042 244000 ekin = 0.100151482351193 | erot = 0.542184479374338 | epot = -15.2847692074024 | etot = -14.6424332456769 245000 ekin = 0.102412491095761 | erot = 0.538426702317763 | epot = -15.2832724390477 | etot = -14.6424332456342 246000 ekin = 0.105145395544795 | erot = 0.531132085866374 | epot = -15.2787107269897 | etot = -14.6424332455785 247000 ekin = 0.108578961411983 | erot = 0.520939994206881 | epot = -15.2719522011324 | etot = -14.6424332455135 248000 ekin = 0.112944688754523 | erot = 0.508635652295277 | epot = -15.2640135864926 | etot = -14.6424332454428 249000 ekin = 0.11846134890514 | erot = 0.495107336753422 | epot = -15.2560019310289 | etot = -14.6424332453704 250000 ekin = 0.125320510713214 | erot = 0.48130071319683 | epot = -15.2490544692099 | etot = -14.6424332452999 251000 ekin = 0.133674056955099 | erot = 0.468173145423569 | epot = -15.2442804476134 | etot = -14.6424332452347 252000 ekin = 0.143624355872782 | erot = 0.456650355973676 | epot = -15.2427079570244 | etot = -14.6424332451779 253000 ekin = 0.155217400154351 | erot = 0.447587277165331 | epot = -15.2452379224514 | etot = -14.6424332451318 254000 ekin = 0.168438906844348 | erot = 0.441734376017242 | epot = -15.2526065279594 | etot = -14.6424332450978 255000 ekin = 0.183213121644194 | erot = 0.43971022735347 | epot = -15.2653565940749 | etot = -14.6424332450772 256000 ekin = 0.199403908832166 | erot = 0.441980689733479 | epot = -15.2838178436365 | etot = -14.6424332450708 257000 ekin = 0.216817638461889 | erot = 0.448844730305189 | epot = -15.3080956138459 | etot = -14.6424332450788 258000 ekin = 0.235207399035754 | erot = 0.460426746275392 | epot = -15.338067390412 | etot = -14.6424332451008 259000 ekin = 0.254278151366129 | erot = 0.476675120648644 | epot = -15.373386517151 | etot = -14.6424332451362 260000 ekin = 0.273692576676924 | erot = 0.49736669170667 | epot = -15.4134925135676 | etot = -14.642433245184 261000 ekin = 0.293077534073102 | erot = 0.522116767905281 | epot = -15.4576275472213 | etot = -14.6424332452429 262000 ekin = 0.312031202020399 | erot = 0.550394247121215 | epot = -15.5048586944527 | etot = -14.642433245311 263000 ekin = 0.330131107615849 | erot = 0.581541281999657 | epot = -15.554105635002 | etot = -14.6424332453865 264000 ekin = 0.346943319969814 | erot = 0.614796773447099 | epot = -15.6041733388837 | etot = -14.6424332454667 265000 ekin = 0.362033078254078 | erot = 0.64932279499714 | epot = -15.6537891188008 | etot = -14.6424332455496 266000 ekin = 0.374977027495969 | erot = 0.684232889060528 | epot = -15.7016431621888 | etot = -14.6424332456323 267000 ekin = 0.385377045180505 | erot = 0.718621072064159 | epot = -15.7464313629565 | etot = -14.6424332457118 268000 ekin = 0.392875374675151 | erot = 0.75159036946739 | epot = -15.7868989899282 | etot = -14.6424332457857 269000 ekin = 0.397170471133891 | erot = 0.782279784278107 | epot = -15.8218835012631 | etot = -14.6424332458511 270000 ekin = 0.398032662022584 | erot = 0.809888771679725 | epot = -15.8503546796085 | etot = -14.6424332459062 271000 ekin = 0.395318487593106 | erot = 0.833698516715849 | epot = -15.8714502502576 | etot = -14.6424332459487 272000 ekin = 0.3889824743465 | erot = 0.853089551914417 | epot = -15.8845052722381 | etot = -14.6424332459772 273000 ekin = 0.379085147925856 | erot = 0.867555470410714 | epot = -15.8890738643275 | etot = -14.6424332459909 274000 ekin = 0.365796322187845 | erot = 0.876712662634537 | epot = -15.8849422308118 | etot = -14.6424332459894 275000 ekin = 0.349393082916426 | erot = 0.880306121918472 | epot = -15.872132450808 | etot = -14.6424332459731 276000 ekin = 0.330252358900968 | erot = 0.878211432153003 | epot = -15.8508970369967 | etot = -14.6424332459427 277000 ekin = 0.308838461216024 | erot = 0.870433084880285 | epot = -15.821704791996 | etot = -14.6424332458996 278000 ekin = 0.285686394600537 | erot = 0.857099294887754 | epot = -15.785218935334 | etot = -14.6424332458457 279000 ekin = 0.261382042763559 | erot = 0.838453513182875 | epot = -15.7422688017293 | etot = -14.6424332457829 280000 ekin = 0.236540473323853 | erot = 0.814842890589049 | epot = -15.6938166096265 | etot = -14.6424332457136 281000 ekin = 0.211783602606715 | erot = 0.786704032858738 | epot = -15.6409208811057 | etot = -14.6424332456403 282000 ekin = 0.187718337271409 | erot = 0.754546508157302 | epot = -15.5846980909941 | etot = -14.6424332455654 283000 ekin = 0.16491611509112 | erot = 0.718934708844168 | epot = -15.5262840694266 | etot = -14.6424332454913 284000 ekin = 0.143894549222822 | erot = 0.680468811937736 | epot = -15.466796606581 | etot = -14.6424332454204 285000 ekin = 0.125101678374138 | erot = 0.639765701845489 | epot = -15.4073006255745 | etot = -14.6424332453549 286000 ekin = 0.108903164109909 | erot = 0.597440790007828 | epot = -15.3487771994138 | etot = -14.6424332452961 287000 ekin = 0.0955726645582895 | erot = 0.554091668601936 | epot = -15.2920975784057 | etot = -14.6424332452455 288000 ekin = 0.0852855448043095 | erot = 0.510284456818714 | epot = -15.2380032468271 | etot = -14.6424332452041 289000 ekin = 0.0781160413143099 | erot = 0.466543535619487 | epot = -15.187092822106 | etot = -14.6424332451722 290000 ekin = 0.0740379578661698 | erot = 0.423345127585219 | epot = -15.1398163306013 | etot = -14.6424332451499 291000 ekin = 0.0729289100679055 | erot = 0.38111487943343 | epot = -15.0964770346381 | etot = -14.6424332451368 292000 ekin = 0.07457803579739 | erot = 0.340229271733799 | epot = -15.0572405526628 | etot = -14.6424332451316 293000 ekin = 0.0786969407585632 | erot = 0.301020346544403 | epot = -15.0221505324361 | etot = -14.6424332451332 294000 ekin = 0.0849334564747931 | erot = 0.263782947584683 | epot = -14.9911496491992 | etot = -14.6424332451397 295000 ekin = 0.0928875723651433 | erot = 0.228783448803118 | epot = -14.964104266318 | etot = -14.6424332451498 296000 ekin = 0.102128697511344 | erot = 0.196268840383812 | epot = -14.9408307830567 | etot = -14.6424332451616 297000 ekin = 0.112213252500573 | erot = 0.166475068215632 | epot = -14.9211215658898 | etot = -14.6424332451736 298000 ekin = 0.122701527070322 | erot = 0.139633685444096 | epot = -14.9047684576989 | etot = -14.6424332451845 299000 ekin = 0.133172792913731 | erot = 0.115976150687847 | epot = -14.891582188795 | etot = -14.6424332451934 300000 ekin = 0.143237839709879 | erot = 0.0957354521197614 | epot = -14.8814065370294 | etot = -14.6424332451998 301000 ekin = 0.152548387990868 | erot = 0.079145090872109 | epot = -14.8741267240665 | etot = -14.6424332452036 302000 ekin = 0.160803184301541 | erot = 0.0664357608556664 | epot = -14.869672190362 | etot = -14.6424332452048 303000 ekin = 0.167750948488392 | erot = 0.0578302677258683 | epot = -14.8680144614181 | etot = -14.6424332452038 304000 ekin = 0.173190665588574 | erot = 0.053537313638039 | epot = -14.869161224428 | etot = -14.6424332452014 305000 ekin = 0.17696995295018 | erot = 0.0537447402922378 | epot = -14.8731479384404 | etot = -14.642433245198 306000 ekin = 0.178982363291699 | erot = 0.0586126977894969 | epot = -14.8800283062755 | etot = -14.6424332451943 307000 ekin = 0.179164502945091 | erot = 0.0682670321079287 | epot = -14.8898647802439 | etot = -14.6424332451908 308000 ekin = 0.177493763289092 | erot = 0.0827930029211812 | epot = -14.9027200113984 | etot = -14.6424332451881 309000 ekin = 0.173987301152073 | erot = 0.102229291873313 | epot = -14.9186498382119 | etot = -14.6424332451865 310000 ekin = 0.168702678648375 | erot = 0.126562162218708 | epot = -14.9376980860533 | etot = -14.6424332451862 311000 ekin = 0.161740297010248 | erot = 0.155719593409014 | epot = -14.9598931356065 | etot = -14.6424332451872 312000 ekin = 0.153247440126422 | erot = 0.189565237979898 | epot = -14.985245923296 | etot = -14.6424332451897 313000 ekin = 0.143423389998644 | erot = 0.227892126762103 | epot = -15.0137487619544 | etot = -14.6424332451937 314000 ekin = 0.132524706020331 | erot = 0.270416174781572 | epot = -15.0453741260009 | etot = -14.642433245199 315000 ekin = 0.120869409554577 | erot = 0.316769708289568 | epot = -15.0800723630506 | etot = -14.6424332452064 316000 ekin = 0.1088385461069 | erot = 0.366495437994217 | epot = -15.1177672293174 | etot = -14.6424332452163 317000 ekin = 0.0968734934299855 | erot = 0.419041536808397 | epot = -15.1583482754675 | etot = -14.6424332452291 318000 ekin = 0.0854675378572644 | erot = 0.473758725762784 | epot = -15.2016595088659 | etot = -14.6424332452459 319000 ekin = 0.075150727147421 | erot = 0.529900497446475 | epot = -15.2474844698617 | etot = -14.6424332452678 320000 ekin = 0.0664678443385232 | erot = 0.586627760737823 | epot = -15.2955288503722 | etot = -14.6424332452959 321000 ekin = 0.059950459058179 | erot = 0.643019202689393 | epot = -15.3454029070786 | etot = -14.6424332453311 322000 ekin = 0.0560852142815268 | erot = 0.698088453264993 | epot = -15.3966069129204 | etot = -14.6424332453739 323000 ekin = 0.0552815181260069 | erot = 0.750808639914419 | epot = -15.4485234034645 | etot = -14.6424332454241 324000 ekin = 0.0578423255211866 | erot = 0.800144112656301 | epot = -15.5004196836582 | etot = -14.6424332454807 325000 ekin = 0.0639414864635146 | erot = 0.845088070114596 | epot = -15.5514628021197 | etot = -14.6424332455416 326000 ekin = 0.0736101694204752 | erot = 0.884703689967817 | epot = -15.6007471049927 | etot = -14.6424332456044 327000 ekin = 0.0867333560885487 | erot = 0.918165419814667 | epot = -15.6473320215694 | etot = -14.6424332456662 328000 ekin = 0.103055779602217 | erot = 0.944796600226744 | epot = -15.690285625553 | etot = -14.642433245724 329000 ekin = 0.1221954461684 | erot = 0.96409978159851 | epot = -15.7287284735425 | etot = -14.6424332457755 330000 ekin = 0.143662406707273 | erot = 0.975776996242528 | epot = -15.7618726487686 | etot = -14.6424332458188 331000 ekin = 0.166880785130064 | erot = 0.979738667524189 | epot = -15.7890526985066 | etot = -14.6424332458523 332000 ekin = 0.191212923965915 | erot = 0.976101405909937 | epot = -15.8097475757514 | etot = -14.6424332458755 333000 ekin = 0.215985355315125 | erot = 0.965176233546748 | epot = -15.8235948347498 | etot = -14.6424332458879 334000 ekin = 0.24051665682631 | erot = 0.947449485120597 | epot = -15.8303993878361 | etot = -14.6424332458892 335000 ekin = 0.26414689608108 | erot = 0.923558676876283 | epot = -15.8301388188364 | etot = -14.6424332458791 336000 ekin = 0.286267467748829 | erot = 0.894265184768752 | epot = -15.8229658983753 | etot = -14.6424332458577 337000 ekin = 0.306349134744513 | erot = 0.860424939344407 | epot = -15.8092073199143 | etot = -14.6424332458254 338000 ekin = 0.323965497669025 | erot = 0.822957838329877 | epot = -15.7893565817819 | etot = -14.642433245783 339000 ekin = 0.338809250783304 | erot = 0.782816380156787 | epot = -15.7640588766722 | etot = -14.6424332457321 340000 ekin = 0.350699444228141 | erot = 0.740954141308451 | epot = -15.7340868312115 | etot = -14.6424332456749 341000 ekin = 0.359579293531071 | erot = 0.698295027836097 | epot = -15.700307566981 | etot = -14.6424332456138 342000 ekin = 0.365505462149765 | erot = 0.655704542038121 | epot = -15.6636432497398 | etot = -14.6424332455519 343000 ekin = 0.368630832656567 | erot = 0.613964463467572 | epot = -15.6250285416159 | etot = -14.6424332454918 344000 ekin = 0.369183369584817 | erot = 0.573752273081738 | epot = -15.5853688881026 | etot = -14.642433245436 345000 ekin = 0.367443732820373 | erot = 0.535626361233109 | epot = -15.54550333944 | etot = -14.6424332453865 346000 ekin = 0.363723933128383 | erot = 0.500017626275288 | epot = -15.5061748047483 | etot = -14.6424332453446 347000 ekin = 0.358348705274846 | erot = 0.467227585425628 | epot = -15.4680095360116 | etot = -14.6424332453111 348000 ekin = 0.351640582952566 | erot = 0.4374326669059 | epot = -15.4315064951446 | etot = -14.6424332452861 349000 ekin = 0.343909024693087 | erot = 0.410693986167346 | epot = -15.3970362561292 | etot = -14.6424332452687 350000 ekin = 0.335443435967581 | erot = 0.386971649877954 | epot = -15.3648483311043 | etot = -14.6424332452588 351000 ekin = 0.326509584093039 | erot = 0.366142474248718 | epot = -15.335085303596 | etot = -14.6424332452543 352000 ekin = 0.317348699021883 | erot = 0.348019930398466 | epot = -15.3078018746745 | etot = -14.6424332452541 353000 ekin = 0.308178466648788 | erot = 0.332375117499591 | epot = -15.2829868294052 | etot = -14.6424332452568 354000 ekin = 0.299195119854707 | erot = 0.318957598137064 | epot = -15.2605859632527 | etot = -14.6424332452609 355000 ekin = 0.290575888249379 | erot = 0.307515001368934 | epot = -15.2405241348835 | etot = -14.6424332452652 356000 ekin = 0.282481160313156 | erot = 0.297810406216369 | epot = -15.222724811798 | etot = -14.6424332452685 357000 ekin = 0.275055828994531 | erot = 0.289636664277624 | epot = -15.2071257385424 | etot = -14.6424332452703 358000 ekin = 0.268429427255711 | erot = 0.282827006912599 | epot = -15.1936896794384 | etot = -14.6424332452701 359000 ekin = 0.262714810202522 | erot = 0.27726150785896 | epot = -15.1824095633295 | etot = -14.642433245268 360000 ekin = 0.258005302570153 | erot = 0.27286922775014 | epot = -15.1733077755847 | etot = -14.6424332452644 361000 ekin = 0.254370400622442 | erot = 0.269626137803928 | epot = -15.1664297836866 | etot = -14.6424332452602 362000 ekin = 0.251850290179253 | erot = 0.267549186090195 | epot = -15.1618327215257 | etot = -14.6424332452562 363000 ekin = 0.250449609863304 | erot = 0.266687109599918 | epot = -15.159569964717 | etot = -14.6424332452538 364000 ekin = 0.250131041863865 | erot = 0.267108788860229 | epot = -15.1596730759782 | etot = -14.6424332452541 365000 ekin = 0.250809442162603 | erot = 0.268890073930453 | epot = -15.1621327613513 | etot = -14.6424332452583 366000 ekin = 0.252347318763936 | erot = 0.272100073008305 | epot = -15.1668806370397 | etot = -14.6424332452674 367000 ekin = 0.254552520179196 | erot = 0.276787886821285 | epot = -15.1737736522827 | etot = -14.6424332452822 368000 ekin = 0.257178996154131 | erot = 0.282970699525181 | epot = -15.1825829409825 | etot = -14.6424332453031 369000 ekin = 0.259931424909745 | erot = 0.290624011144299 | epot = -15.192988681384 | etot = -14.64243324533 370000 ekin = 0.262474349327928 | erot = 0.299674631815222 | epot = -15.2045822265054 | etot = -14.6424332453623 371000 ekin = 0.264446209429907 | erot = 0.309996869296871 | epot = -15.2168763241254 | etot = -14.6424332453986 372000 ekin = 0.265478281863389 | erot = 0.321412142685457 | epot = -15.2293236699861 | etot = -14.6424332454373 373000 ekin = 0.265218028292376 | erot = 0.333692059446785 | epot = -15.2413433332155 | etot = -14.6424332454763 374000 ekin = 0.263355721250448 | erot = 0.346564809668627 | epot = -15.2523537764321 | etot = -14.642433245513 375000 ekin = 0.259652497503897 | erot = 0.359724567994853 | epot = -15.2618103110439 | etot = -14.6424332455451 376000 ekin = 0.253967268937808 | erot = 0.372843454380789 | epot = -15.2692439688887 | etot = -14.6424332455701 377000 ekin = 0.246279333501477 | erot = 0.385585491294775 | epot = -15.274298070382 | etot = -14.6424332455858 378000 ekin = 0.236703249878247 | erot = 0.397621906698149 | epot = -15.2767584021673 | etot = -14.6424332455909 379000 ekin = 0.225492756944964 | erot = 0.408647066931745 | epot = -15.2765730694618 | etot = -14.6424332455851 380000 ekin = 0.213031377539245 | erot = 0.418394278996723 | epot = -15.2738589021049 | etot = -14.642433245569 381000 ekin = 0.199808877315916 | erot = 0.426650676211877 | epot = -15.2688927990715 | etot = -14.6424332455437 382000 ekin = 0.186384809019047 | erot = 0.433270396055878 | epot = -15.2620884505868 | etot = -14.6424332455119 383000 ekin = 0.17334261614412 | erot = 0.43818527905067 | epot = -15.253961140671 | etot = -14.6424332454763 384000 ekin = 0.161239700831456 | erot = 0.441412371402826 | epot = -15.2450853176736 | etot = -14.6424332454393 385000 ekin = 0.150559954647611 | erot = 0.44305761255287 | epot = -15.2360508126044 | etot = -14.6424332454039 386000 ekin = 0.141675129699194 | erot = 0.443315241523142 | epot = -15.2274236165942 | etot = -14.6424332453719 387000 ekin = 0.134820015697999 | erot = 0.442462667348848 | epot = -15.2197159283911 | etot = -14.6424332453443 388000 ekin = 0.13008397641356 | erot = 0.440850813513913 | epot = -15.2133680352489 | etot = -14.6424332453214 389000 ekin = 0.127418570237893 | erot = 0.438890246279018 | epot = -15.2087420618201 | etot = -14.6424332453031 390000 ekin = 0.126658423093208 | erot = 0.43703370208609 | epot = -15.2061253704679 | etot = -14.6424332452886 391000 ekin = 0.127550804261 | erot = 0.435755902066193 | epot = -15.2057399516044 | etot = -14.6424332452772 392000 ekin = 0.129788752935804 | erot = 0.435531744058787 | epot = -15.2077537422628 | etot = -14.6424332452682 393000 ekin = 0.13304305531626 | erot = 0.436814065078293 | epot = -15.2122903656558 | etot = -14.6424332452612 394000 ekin = 0.136989561466103 | erot = 0.440012156511466 | epot = -15.2194349632339 | etot = -14.6424332452564 395000 ekin = 0.14132983304257 | erot = 0.445472096886654 | epot = -15.2292351751829 | etot = -14.6424332452536 396000 ekin = 0.145804542777681 | erot = 0.453459767650199 | epot = -15.2416975556816 | etot = -14.6424332452538 397000 ekin = 0.150200153189366 | erot = 0.464147173463272 | epot = -15.25678057191 | etot = -14.6424332452573 398000 ekin = 0.15435008976728 | erot = 0.477602441560255 | epot = -15.2743857765924 | etot = -14.6424332452649 399000 ekin = 0.158131920623959 | erot = 0.493783661157207 | epot = -15.2943488270583 | etot = -14.6424332452771 400000 ekin = 0.161462056175853 | erot = 0.512536568007593 | epot = -15.3164318694778 | etot = -14.6424332452943 401000 ekin = 0.164289301183567 | erot = 0.533595989003385 | epot = -15.3403185355036 | etot = -14.6424332453166 402000 ekin = 0.166588323053572 | erot = 0.55659092884037 | epot = -15.3656124972378 | etot = -14.6424332453439 403000 ekin = 0.16835381038289 | erot = 0.58105318364463 | epot = -15.3918402394033 | etot = -14.6424332453758 404000 ekin = 0.169595821304614 | erot = 0.606429376023061 | epot = -15.4184584427392 | etot = -14.6424332454115 405000 ekin = 0.170336578565564 | erot = 0.632096292540154 | epot = -15.4448661165559 | etot = -14.6424332454501 406000 ekin = 0.170608761982374 | erot = 0.657379344514133 | epot = -15.4704213519868 | etot = -14.6424332454903 407000 ekin = 0.170455178570794 | erot = 0.681573854093717 | epot = -15.494462278195 | etot = -14.6424332455305 408000 ekin = 0.169929554813016 | erot = 0.703968692150293 | epot = -15.5163314925322 | etot = -14.6424332455689 409000 ekin = 0.169098093454333 | erot = 0.723871579520596 | epot = -15.5354029185788 | etot = -14.6424332456039 410000 ekin = 0.168041369043282 | erot = 0.740635137247647 | epot = -15.5511097519246 | etot = -14.6424332456336 411000 ekin = 0.166856102811057 | erot = 0.753682569970613 | epot = -15.5629719184382 | etot = -14.6424332456565 412000 ekin = 0.165656359034687 | erot = 0.76253172509273 | epot = -15.5706213297985 | etot = -14.6424332456711 413000 ekin = 0.164573741712574 | erot = 0.766816218739474 | epot = -15.5738232061285 | etot = -14.6424332456765 414000 ekin = 0.163756240958045 | erot = 0.766302377571816 | epot = -15.5724918642017 | etot = -14.6424332456719 415000 ekin = 0.163365479945339 | erot = 0.760900920225148 | epot = -15.5666996458277 | etot = -14.6424332456572 416000 ekin = 0.163572240093402 | erot = 0.750672586700066 | epot = -15.5566780724265 | etot = -14.642433245633 417000 ekin = 0.164550286198168 | erot = 0.735827297892153 | epot = -15.5428108296905 | etot = -14.6424332456002 418000 ekin = 0.166468663391044 | erot = 0.716716857301884 | epot = -15.5256187662531 | etot = -14.6424332455602 419000 ekin = 0.169482781124195 | erot = 0.693821649100888 | epot = -15.5057376757398 | etot = -14.6424332455147 420000 ekin = 0.173724722664409 | erot = 0.667732191685395 | epot = -15.4838901598156 | etot = -14.6424332454658 421000 ekin = 0.179293310757521 | erot = 0.6391267255838 | epot = -15.4608532817571 | etot = -14.6424332454157 422000 ekin = 0.186244514517606 | erot = 0.608746211201722 | epot = -15.437423971086 | etot = -14.6424332453667 423000 ekin = 0.19458279814308 | erot = 0.577368165579534 | epot = -15.4143842090434 | etot = -14.6424332453208 424000 ekin = 0.204253993027993 | erot = 0.545780680988055 | epot = -15.3924679192961 | etot = -14.64243324528 425000 ekin = 0.215140228915628 | erot = 0.514757766833693 | epot = -15.3723312409952 | etot = -14.6424332452459 426000 ekin = 0.227057395196094 | erot = 0.485036881516685 | epot = -15.3545275219322 | etot = -14.6424332452194 427000 ekin = 0.2397555262249 | erot = 0.457299221562917 | epot = -15.3394879929896 | etot = -14.6424332452018 428000 ekin = 0.252922416268525 | erot = 0.432153058136034 | epot = -15.3275087195978 | etot = -14.6424332451932 429000 ekin = 0.266190667178493 | erot = 0.410120192009067 | epot = -15.3187441043812 | etot = -14.6424332451936 430000 ekin = 0.279148248284974 | erot = 0.391625457763382 | epot = -15.3132069512513 | etot = -14.6424332452029 431000 ekin = 0.29135249529286 | erot = 0.376989149811693 | epot = -15.3107748903245 | etot = -14.64243324522 432000 ekin = 0.302347287569365 | erot = 0.366422254467258 | epot = -15.3112027872808 | etot = -14.6424332452442 433000 ekin = 0.311682921770367 | erot = 0.360024429013421 | epot = -15.3141405960571 | etot = -14.6424332452733 434000 ekin = 0.318937954386236 | erot = 0.357784738271833 | epot = -15.3191559379639 | etot = -14.6424332453059 435000 ekin = 0.323742037713895 | erot = 0.359585207274089 | epot = -15.3257604903287 | etot = -14.6424332453407 436000 ekin = 0.325798554030487 | erot = 0.365207245307322 | epot = -15.3334390447139 | etot = -14.6424332453761 437000 ekin = 0.324905697096463 | erot = 0.374340922351957 | epot = -15.3416798648574 | etot = -14.6424332454089 438000 ekin = 0.320974589857369 | erot = 0.386596930163013 | epot = -15.3500047654581 | etot = -14.6424332454377 439000 ekin = 0.314043077745089 | erot = 0.401520852188733 | epot = -15.3579971753951 | etot = -14.6424332454613 440000 ekin = 0.304283988018853 | erot = 0.418609132217991 | epot = -15.3653263657148 | etot = -14.6424332454779 441000 ekin = 0.292006859109404 | erot = 0.437325916197886 | epot = -15.3717660207937 | etot = -14.6424332454864 442000 ekin = 0.277652365812269 | erot = 0.457119792524577 | epot = -15.3772054038238 | etot = -14.6424332454869 443000 ekin = 0.261778853587318 | erot = 0.477439412182355 | epot = -15.3816515112496 | etot = -14.6424332454799 444000 ekin = 0.245040553430214 | erot = 0.497747053383824 | epot = -15.3852208522809 | etot = -14.6424332454669 445000 ekin = 0.228157260415731 | erot = 0.517529408210585 | epot = -15.3881199140755 | etot = -14.6424332454491 446000 ekin = 0.211875681724412 | erot = 0.536305196865295 | epot = -15.3906141240194 | etot = -14.6424332454297 447000 ekin = 0.196923472676251 | erot = 0.55362963276261 | epot = -15.3929863508503 | etot = -14.6424332454115 448000 ekin = 0.183958277875551 | erot = 0.569096233380425 | epot = -15.3954877566541 | etot = -14.6424332453982 449000 ekin = 0.173515771308133 | erot = 0.58233694716115 | epot = -15.3982859638622 | etot = -14.642433245393 450000 ekin = 0.165962361194704 | erot = 0.593021970155263 | epot = -15.4014175767483 | etot = -14.6424332453983 451000 ekin = 0.161459280831059 | erot = 0.600860851258439 | epot = -15.4047533775047 | etot = -14.6424332454152 452000 ekin = 0.159944578250382 | erot = 0.605606408084731 | epot = -15.4079842317782 | etot = -14.6424332454431 453000 ekin = 0.161137653112592 | erot = 0.60706249637563 | epot = -15.4106333949674 | etot = -14.6424332454792 454000 ekin = 0.164567591511406 | erot = 0.60509577931268 | epot = -15.4120966163435 | etot = -14.6424332455195 455000 ekin = 0.169622334208391 | erot = 0.599650455426718 | epot = -15.4117060351935 | etot = -14.6424332455584 456000 ekin = 0.17561180235025 | erot = 0.590763702898742 | epot = -15.4088087508399 | etot = -14.6424332455909 457000 ekin = 0.181835621982482 | erot = 0.578578749366101 | epot = -15.4028476169608 | etot = -14.6424332456122 458000 ekin = 0.187645727031656 | erot = 0.563352302650951 | epot = -15.3934312753017 | etot = -14.6424332456191 459000 ekin = 0.192495880386114 | erot = 0.54545371714998 | epot = -15.3803828431462 | etot = -14.6424332456101 460000 ekin = 0.195973381638774 | erot = 0.525354597711239 | epot = -15.3637612249358 | etot = -14.6424332455858 461000 ekin = 0.197811920992994 | erot = 0.503609203462524 | epot = -15.3438543700041 | etot = -14.6424332455486 462000 ekin = 0.197887724921045 | erot = 0.480827560282241 | epot = -15.3211485307047 | etot = -14.6424332455014 463000 ekin = 0.196203198487146 | erot = 0.457644248436018 | epot = -15.2962806923716 | etot = -14.6424332454485 464000 ekin = 0.192863034127871 | erot = 0.4346862204284 | epot = -15.2699824999498 | etot = -14.6424332453935 465000 ekin = 0.188047435824124 | erot = 0.412542760090356 | epot = -15.2430234412545 | etot = -14.64243324534 466000 ekin = 0.18198610755457 | erot = 0.391740010671241 | epot = -15.2161593635165 | etot = -14.6424332452907 467000 ekin = 0.174935400199639 | erot = 0.372721626734284 | epot = -15.1900902721815 | etot = -14.6424332452476 468000 ekin = 0.167159826103632 | erot = 0.35583625835081 | epot = -15.1654293296664 | etot = -14.642433245212 469000 ekin = 0.158918218023896 | erot = 0.341331890764782 | epot = -15.142683353973 | etot = -14.6424332451844 470000 ekin = 0.150454185654319 | erot = 0.329356584633462 | epot = -15.1222440154524 | etot = -14.6424332451646 471000 ekin = 0.141990180750332 | erot = 0.319964871776705 | epot = -15.1043882976792 | etot = -14.6424332451522 472000 ekin = 0.133724353868932 | erot = 0.313128906245091 | epot = -15.08928650526 | etot = -14.642433245146 473000 ekin = 0.125829398102408 | erot = 0.308753392324225 | epot = -15.0770160355716 | etot = -14.642433245145 474000 ekin = 0.118452666363557 | erot = 0.306693264413833 | epot = -15.0675791759251 | etot = -14.6424332451477 475000 ekin = 0.111716976219119 | erot = 0.306773053290691 | epot = -15.0609232746627 | etot = -14.6424332451529 476000 ekin = 0.105721655633339 | erot = 0.308806833537639 | epot = -15.0569617343301 | etot = -14.6424332451591 477000 ekin = 0.10054352367576 | erot = 0.312617617130302 | epot = -15.0555943859713 | etot = -14.6424332451652 478000 ekin = 0.0962376398644811 | erot = 0.318055055635326 | epot = -15.0567259406699 | etot = -14.6424332451701 479000 ekin = 0.0928377950024513 | erot = 0.325010357030152 | epot = -15.0602813972059 | etot = -14.6424332451733 480000 ekin = 0.0903568546345963 | erot = 0.333427427763319 | epot = -15.066217527572 | etot = -14.6424332451741 481000 ekin = 0.088787198935855 | erot = 0.343309423709807 | epot = -15.0745298678182 | etot = -14.6424332451725 482000 ekin = 0.0881016191320308 | erot = 0.354720133057142 | epot = -15.0852549973579 | etot = -14.6424332451687 483000 ekin = 0.0882551127439617 | erot = 0.367779908272486 | epot = -15.0984682661795 | etot = -14.642433245163 484000 ekin = 0.0891880440138072 | erot = 0.382656193507619 | epot = -15.1142774826776 | etot = -14.6424332451562 485000 ekin = 0.0908310739109877 | erot = 0.399549033146302 | epot = -15.1328133522061 | etot = -14.6424332451488 486000 ekin = 0.0931120890990441 | erot = 0.418672269923144 | epot = -15.154217604164 | etot = -14.6424332451418 487000 ekin = 0.0959650526392659 | erot = 0.440231422321023 | epot = -15.1786297200963 | etot = -14.642433245136 488000 ekin = 0.0993402613867423 | erot = 0.464399451384504 | epot = -15.2061729579036 | etot = -14.6424332451324 489000 ekin = 0.103214957397683 | erot = 0.491291775403278 | epot = -15.2369399779328 | etot = -14.6424332451318 490000 ekin = 0.107602676597188 | erot = 0.520941965498224 | epot = -15.2709778872309 | etot = -14.6424332451355 491000 ekin = 0.112559247664625 | erot = 0.553279563916973 | epot = -15.3082720567259 | etot = -14.6424332451443 492000 ekin = 0.118183136723599 | erot = 0.588111425308464 | epot = -15.3487278071918 | etot = -14.6424332451598 493000 ekin = 0.12460804012638 | erot = 0.625107908278983 | epot = -15.3921491935888 | etot = -14.6424332451835 494000 ekin = 0.131986393312559 | erot = 0.663795156035105 | epot = -15.4382147945647 | etot = -14.642433245217 495000 ekin = 0.140463823900155 | erot = 0.703554605721716 | epot = -15.4864516748841 | etot = -14.6424332452623 496000 ekin = 0.150146408035833 | erot = 0.743630741563153 | epot = -15.5362103949194 | etot = -14.6424332453204 497000 ekin = 0.161064579071306 | erot = 0.783147917317561 | epot = -15.5866457417809 | etot = -14.642433245392 498000 ekin = 0.173139219157371 | erot = 0.821136754972764 | epot = -15.6367092196066 | etot = -14.6424332454764 499000 ekin = 0.186156317833367 | erot = 0.856570103856702 | epot = -15.6851596672615 | etot = -14.6424332455714 500000 ekin = 0.199756195068917 | erot = 0.888407758274046 | epot = -15.7305971990159 | etot = -14.642433245673 501000 ekin = 0.21344151783732 | erot = 0.915648078732857 | epot = -15.7715228423457 | etot = -14.6424332457755 502000 ekin = 0.226605416597982 | erot = 0.937383433649182 | epot = -15.8064220961193 | etot = -14.6424332458721 503000 ekin = 0.238577508977576 | erot = 0.952855183124931 | epot = -15.833865938058 | etot = -14.6424332459555 504000 ekin = 0.248682347016318 | erot = 0.961503066788369 | epot = -15.8526186598236 | etot = -14.6424332460189 505000 ekin = 0.256302488969577 | erot = 0.963003656366666 | epot = -15.8617393913931 | etot = -14.6424332460568 506000 ekin = 0.260937583144178 | erot = 0.957293217920571 | epot = -15.8606640471306 | etot = -14.6424332460659 507000 ekin = 0.262251679299231 | erot = 0.944571918258594 | epot = -15.8492568436029 | etot = -14.6424332460451 508000 ekin = 0.260103184111397 | erot = 0.925288564934429 | epot = -15.827824995042 | etot = -14.6424332459962 509000 ekin = 0.254554875280442 | erot = 0.900107536937821 | epot = -15.7970956581413 | etot = -14.6424332459231 510000 ekin = 0.245864483348175 | erot = 0.86986171798534 | epot = -15.7581594471648 | etot = -14.6424332458313 511000 ekin = 0.234458914526877 | erot = 0.835496660126416 | epot = -15.7123888203806 | etot = -14.6424332457274 512000 ekin = 0.220896820239971 | erot = 0.798011684065844 | epot = -15.6613417499238 | etot = -14.642433245618 513000 ekin = 0.205824805087871 | erot = 0.758403224578284 | epot = -15.6066612751758 | etot = -14.6424332455096 514000 ekin = 0.189932244116161 | erot = 0.717614706860263 | epot = -15.5499801963839 | etot = -14.6424332454075 515000 ekin = 0.173908748199765 | erot = 0.676495918872529 | epot = -15.4928379123883 | etot = -14.642433245316 516000 ekin = 0.158407108508989 | erot = 0.635773516025286 | epot = -15.4366138697725 | etot = -14.6424332452382 517000 ekin = 0.144013350183886 | erot = 0.596033149118079 | epot = -15.3824797444782 | etot = -14.6424332451762 518000 ekin = 0.131224514117994 | erot = 0.557712825688904 | epot = -15.3313705849374 | etot = -14.6424332451305 519000 ekin = 0.120434042405807 | erot = 0.521106495597668 | epot = -15.2839737831041 | etot = -14.6424332451006 520000 ekin = 0.111924165176683 | erot = 0.486376443199705 | epot = -15.2407338534619 | etot = -14.6424332450855 521000 ekin = 0.105864424815849 | erot = 0.453572806060381 | epot = -15.2018704759593 | etot = -14.6424332450831 522000 ekin = 0.102315362067358 | erot = 0.422658367131465 | epot = -15.1674069742899 | etot = -14.6424332450911 523000 ekin = 0.101236366465137 | erot = 0.393536647096961 | epot = -15.1372062586691 | etot = -14.642433245107 524000 ekin = 0.102496717236706 | erot = 0.366081244308194 | epot = -15.1110112066729 | etot = -14.642433245128 525000 ekin = 0.105888887335992 | erot = 0.34016434321467 | epot = -15.0884864757021 | etot = -14.6424332451514 526000 ekin = 0.111143247850877 | erot = 0.315682368378667 | epot = -15.0692588614047 | etot = -14.6424332451752 527000 ekin = 0.117943398962365 | erot = 0.292576937806993 | epot = -15.0529535819666 | etot = -14.6424332451972 528000 ekin = 0.125941474255752 | erot = 0.270849598243849 | epot = -15.0392243177156 | etot = -14.642433245216 529000 ekin = 0.134772916010328 | erot = 0.250569317239513 | epot = -15.0277754784806 | etot = -14.6424332452307 530000 ekin = 0.144070383403691 | erot = 0.231872340652251 | epot = -15.018375969297 | etot = -14.6424332452411 531000 ekin = 0.153476601970616 | erot = 0.21495474143537 | epot = -15.0108645886531 | etot = -14.6424332452472 532000 ekin = 0.162656054078885 | erot = 0.200058697649297 | epot = -15.0051479969778 | etot = -14.6424332452496 533000 ekin = 0.171305419081474 | erot = 0.187454143184918 | epot = -15.0011928075154 | etot = -14.642433245249 534000 ekin = 0.179162595540396 | erot = 0.177417842695335 | epot = -14.9990136834823 | etot = -14.6424332452466 535000 ekin = 0.186014006486671 | erot = 0.170212094444235 | epot = -14.9986593461737 | etot = -14.6424332452428 536000 ekin = 0.191699759240431 | erot = 0.166065149228291 | epot = -15.0001981537075 | etot = -14.6424332452388 537000 ekin = 0.196116169931534 | erot = 0.165155084981491 | epot = -15.0037045001481 | etot = -14.642433245235 538000 ekin = 0.199215220533694 | erot = 0.167598364573351 | epot = -15.0092468303393 | etot = -14.6424332452323 539000 ekin = 0.201000709669595 | erot = 0.173443713619053 | epot = -15.0168776685196 | etot = -14.6424332452309 540000 ekin = 0.201521164038038 | erot = 0.182671367033605 | epot = -15.0266257763031 | etot = -14.6424332452315 541000 ekin = 0.200859940141528 | erot = 0.195197211442955 | epot = -15.0384903968187 | etot = -14.6424332452342 542000 ekin = 0.199123298889056 | erot = 0.210880936223658 | epot = -15.052437480352 | etot = -14.6424332452393 543000 ekin = 0.19642751938404 | erot = 0.22953701778937 | epot = -15.0683977824199 | etot = -14.6424332452465 544000 ekin = 0.192886294945236 | erot = 0.250947202002185 | epot = -15.086266742204 | etot = -14.6424332452566 545000 ekin = 0.188599710887435 | erot = 0.274873110235089 | epot = -15.1059060663913 | etot = -14.6424332452688 546000 ekin = 0.183646045242698 | erot = 0.301067663118868 | epot = -15.1271469536447 | etot = -14.6424332452831 547000 ekin = 0.178077473818678 | erot = 0.329284179373465 | epot = -15.1497948984913 | etot = -14.6424332452992 548000 ekin = 0.171920510267324 | erot = 0.359282253783629 | epot = -15.1736360093673 | etot = -14.6424332453164 549000 ekin = 0.165181670578013 | erot = 0.390829837831145 | epot = -15.1984447537432 | etot = -14.6424332453341 550000 ekin = 0.157858408655518 | erot = 0.423701326917604 | epot = -15.2239929809249 | etot = -14.6424332453518 551000 ekin = 0.149954809005955 | erot = 0.457671882716344 | epot = -15.2500599370909 | etot = -14.6424332453686 552000 ekin = 0.141500835823186 | erot = 0.492508662660355 | epot = -15.2764427438674 | etot = -14.6424332453839 553000 ekin = 0.132573145481932 | erot = 0.527960055124183 | epot = -15.3029664460032 | etot = -14.6424332453971 554000 ekin = 0.123314645148981 | erot = 0.563744383269515 | epot = -15.329492273826 | etot = -14.6424332454075 555000 ekin = 0.113949270903167 | erot = 0.599539792623517 | epot = -15.3559223089418 | etot = -14.6424332454152 556000 ekin = 0.104788088807775 | erot = 0.634977129563511 | epot = -15.3821984637917 | etot = -14.6424332454204 557000 ekin = 0.0962230654780801 | erot = 0.669637513724341 | epot = -15.4082938246267 | etot = -14.6424332454242 558000 ekin = 0.0887059614428306 | erot = 0.703055990480491 | epot = -15.4341951973517 | etot = -14.6424332454284 559000 ekin = 0.0827118847741739 | erot = 0.734732129423963 | epot = -15.4598772596329 | etot = -14.6424332454348 560000 ekin = 0.0786899547259678 | erot = 0.764147748398776 | epot = -15.4852709485703 | etot = -14.6424332454456 561000 ekin = 0.077006772063353 | erot = 0.790791153075906 | epot = -15.5102311706018 | etot = -14.6424332454625 562000 ekin = 0.0778911706764506 | erot = 0.814186471629049 | epot = -15.534510887792 | etot = -14.6424332454865 563000 ekin = 0.0813901113672784 | erot = 0.833925925482987 | epot = -15.5577492823675 | etot = -14.6424332455173 564000 ekin = 0.0873448530219235 | erot = 0.849702302565643 | epot = -15.57948040114 | etot = -14.6424332455524 565000 ekin = 0.0953935152542986 | erot = 0.861338569497109 | epot = -15.5991653303401 | etot = -14.6424332455887 566000 ekin = 0.105001366119689 | erot = 0.868811531657212 | epot = -15.6162461433986 | etot = -14.6424332456216 567000 ekin = 0.115514789210836 | erot = 0.872266750928061 | epot = -15.6302147857854 | etot = -14.6424332456465 568000 ekin = 0.126230320990563 | erot = 0.87202254676091 | epot = -15.6406861134105 | etot = -14.642433245659 569000 ekin = 0.136467575205463 | erot = 0.868561781937853 | epot = -15.6474626027996 | etot = -14.6424332456563 570000 ekin = 0.145634823229245 | erot = 0.862511177262726 | epot = -15.6505792461291 | etot = -14.6424332456371 571000 ekin = 0.153278250260091 | erot = 0.854608991356116 | epot = -15.6503204872188 | etot = -14.6424332456026 572000 ekin = 0.159109636953922 | erot = 0.845662918616649 | epot = -15.6472058011259 | etot = -14.6424332455553 573000 ekin = 0.163011362017366 | erot = 0.83650089231986 | epot = -15.6419454998373 | etot = -14.6424332455001 574000 ekin = 0.165021239080139 | erot = 0.827918058205197 | epot = -15.6353725427275 | etot = -14.6424332454422 575000 ekin = 0.165302195908603 | erot = 0.82062347970414 | epot = -15.6283589210001 | etot = -14.6424332453874 576000 ekin = 0.164102988101199 | erot = 0.815190165398918 | epot = -15.6217263988412 | etot = -14.6424332453411 577000 ekin = 0.161716152387156 | erot = 0.812011817944536 | epot = -15.6161612156399 | etot = -14.6424332453082 578000 ekin = 0.158438569371811 | erot = 0.81126934569462 | epot = -15.6121411603585 | etot = -14.6424332452921 579000 ekin = 0.154538688869358 | erot = 0.812909695780722 | epot = -15.6098816299449 | etot = -14.6424332452948 580000 ekin = 0.150232988454481 | erot = 0.816638977241796 | epot = -15.6093052110129 | etot = -14.6424332453166 581000 ekin = 0.145672809814969 | erot = 0.821931135410972 | epot = -15.6100371905821 | etot = -14.6424332453562 582000 ekin = 0.140941476791511 | erot = 0.828052590350848 | epot = -15.611427312553 | etot = -14.6424332454106 583000 ekin = 0.136060602599167 | erot = 0.834102246896349 | epot = -15.6125960949712 | etot = -14.6424332454757 584000 ekin = 0.131003759896591 | erot = 0.839065139158288 | epot = -15.6125021446008 | etot = -14.642433245546 585000 ekin = 0.125715216483012 | erot = 0.841876757449037 | epot = -15.6100252195478 | etot = -14.6424332456157 586000 ekin = 0.120131224768942 | erot = 0.841493945666758 | epot = -15.6040584161146 | etot = -14.6424332456789 587000 ekin = 0.114201380572126 | erot = 0.836967317753738 | epot = -15.5936019440558 | etot = -14.6424332457299 588000 ekin = 0.107907808226734 | erot = 0.827509595983212 | epot = -15.577850649974 | etot = -14.642433245764 589000 ekin = 0.101280337909725 | erot = 0.812554260673577 | epot = -15.556267844361 | etot = -14.6424332457777 590000 ekin = 0.0944063548788355 | erot = 0.79179948842053 | epot = -15.5286390890686 | etot = -14.6424332457692 591000 ekin = 0.0874345511052061 | erot = 0.765233519223278 | epot = -15.4951013160667 | etot = -14.6424332457382 592000 ekin = 0.0805723392085111 | erot = 0.733139214285209 | epot = -15.4561447991801 | etot = -14.6424332456864 593000 ekin = 0.0740771594080883 | erot = 0.696077455348681 | epot = -15.4125878603738 | etot = -14.642433245617 594000 ekin = 0.0682423089599854 | erot = 0.654850963358098 | epot = -15.3655265178525 | etot = -14.6424332455344 595000 ekin = 0.0633782539014572 | erot = 0.610451848323546 | epot = -15.3162633476691 | etot = -14.6424332454441 596000 ekin = 0.0597906540649578 | erot = 0.563997548401054 | epot = -15.2662214478181 | etot = -14.6424332453521 597000 ekin = 0.0577565493624065 | erot = 0.516660644084201 | epot = -15.216850438711 | etot = -14.6424332452644 598000 ekin = 0.0575003158536251 | erot = 0.46959829435358 | epot = -15.1695318553938 | etot = -14.6424332451866 599000 ekin = 0.0591710965286367 | erot = 0.423886769451031 | epot = -15.1254911111031 | etot = -14.6424332451235 600000 ekin = 0.0628234356891102 | erot = 0.380465849281421 | epot = -15.0857225300491 | etot = -14.6424332450786 601000 ekin = 0.0684027903378405 | erot = 0.340096852289037 | epot = -15.0509328876809 | etot = -14.6424332450541 602000 ekin = 0.0757374499128925 | erot = 0.303336891508809 | epot = -15.0215075864722 | etot = -14.6424332450505 603000 ekin = 0.0845381560106828 | erot = 0.270530726252434 | epot = -14.99750212733 | etot = -14.6424332450669 604000 ekin = 0.0944063594078121 | erot = 0.241820347963461 | epot = -14.9786599524719 | etot = -14.6424332451006 605000 ekin = 0.104851562460535 | erot = 0.217171224791041 | epot = -14.9644560323989 | etot = -14.6424332451473 606000 ekin = 0.115317556389795 | erot = 0.196412930356109 | epot = -14.9541637319474 | etot = -14.6424332452015 607000 ekin = 0.125216580353228 | erot = 0.179290709847405 | epot = -14.9469405354578 | etot = -14.6424332452571 608000 ekin = 0.133969542490509 | erot = 0.165523445157638 | epot = -14.9419262329558 | etot = -14.6424332453076 609000 ekin = 0.141049537028455 | erot = 0.154862582265071 | epot = -14.9383453646402 | etot = -14.6424332453467 610000 ekin = 0.146025095175882 | erot = 0.147146040888404 | epot = -14.9356043814333 | etot = -14.6424332453691 611000 ekin = 0.148599079335686 | erot = 0.14234111819369 | epot = -14.9333734429005 | etot = -14.6424332453711 612000 ekin = 0.148639027542167 | erot = 0.140571068727464 | epot = -14.9316433416208 | etot = -14.6424332453511 613000 ekin = 0.146195193893263 | erot = 0.142121441395694 | epot = -14.9307498805989 | etot = -14.6424332453099 614000 ekin = 0.141503544704983 | erot = 0.147424293659382 | epot = -14.9313610836151 | etot = -14.6424332452507 615000 ekin = 0.134972482669517 | erot = 0.157020849768724 | epot = -14.934426577617 | etot = -14.6424332451788 616000 ekin = 0.127153892887408 | erot = 0.171505679772539 | epot = -14.9410928177611 | etot = -14.6424332451012 617000 ekin = 0.118700960497153 | erot = 0.191457667915174 | epot = -14.9525918734384 | etot = -14.6424332450261 618000 ekin = 0.110316794781893 | erot = 0.217364584491491 | epot = -14.970114624235 | etot = -14.6424332449616 619000 ekin = 0.10269894266605 | erot = 0.24954877623364 | epot = -14.9946809638152 | etot = -14.6424332449155 620000 ekin = 0.0964852203315238 | erot = 0.288101317493722 | epot = -15.0270197827192 | etot = -14.642433244894 621000 ekin = 0.0922059091525849 | erot = 0.332831044367661 | epot = -15.0674701984217 | etot = -14.6424332449015 622000 ekin = 0.0902463647100601 | erot = 0.383233451864067 | epot = -15.115913061514 | etot = -14.6424332449399 623000 ekin = 0.0908226920702702 | erot = 0.438482716267865 | epot = -15.171738653347 | etot = -14.6424332450089 624000 ekin = 0.0939716062521546 | erot = 0.497448307340481 | epot = -15.2338531586982 | etot = -14.6424332451056 625000 ekin = 0.0995541611224779 | erot = 0.558735886785281 | epot = -15.3007232931328 | etot = -14.6424332452251 626000 ekin = 0.107271859325763 | erot = 0.620750477457113 | epot = -15.3704555821434 | etot = -14.6424332453605 627000 ekin = 0.11669282673765 | erot = 0.681778220901699 | epot = -15.4409042931431 | etot = -14.6424332455038 628000 ekin = 0.127285245273588 | erot = 0.740081431769906 | epot = -15.5097999226895 | etot = -14.642433245646 629000 ekin = 0.138455039153851 | erot = 0.794000196770826 | epot = -15.574888481703 | etot = -14.6424332457784 630000 ekin = 0.149584842937095 | erot = 0.842052640240528 | epot = -15.6340707290702 | etot = -14.6424332458926 631000 ekin = 0.160071499853017 | erot = 0.883025442878399 | epot = -15.6855301887135 | etot = -14.6424332459821 632000 ekin = 0.169359720292761 | erot = 0.916046503426791 | epot = -15.7278394697615 | etot = -14.642433246042 633000 ekin = 0.176970053692532 | erot = 0.940632922941054 | epot = -15.7600362227033 | etot = -14.6424332460697 634000 ekin = 0.182519961289937 | erot = 0.956709735134042 | epot = -15.7816629424891 | etot = -14.6424332460651 635000 ekin = 0.185737466035627 | erot = 0.964597760206376 | epot = -15.7927684722726 | etot = -14.6424332460306 636000 ekin = 0.186467519303283 | erot = 0.964972204256364 | epot = -15.7938729695302 | etot = -14.6424332459705 637000 ekin = 0.184671774604459 | erot = 0.958796660376478 | epot = -15.7859016808714 | etot = -14.6424332458905 638000 ekin = 0.180422825778025 | erot = 0.947239527072856 | epot = -15.770095598648 | etot = -14.6424332457971 639000 ekin = 0.173894119064824 | erot = 0.931581224196041 | epot = -15.7479085889582 | etot = -14.6424332456973 640000 ekin = 0.165346701827766 | erot = 0.913120838753206 | epot = -15.7209007861785 | etot = -14.6424332455976 641000 ekin = 0.155113786103673 | erot = 0.893090060089469 | epot = -15.6906370916966 | etot = -14.6424332455035 642000 ekin = 0.143583869244195 | erot = 0.872580710305971 | epot = -15.6585978249697 | etot = -14.6424332454196 643000 ekin = 0.131182953689543 | erot = 0.852490168054141 | epot = -15.6261063670928 | etot = -14.6424332453491 644000 ekin = 0.118356305761149 | erot = 0.833486853990058 | epot = -15.5942764050452 | etot = -14.642433245294 645000 ekin = 0.105550209085058 | erot = 0.815995971212585 | epot = -15.5639794255528 | etot = -14.6424332452552 646000 ekin = 0.0931942744194403 | erot = 0.800204061931068 | epot = -15.5358315815827 | etot = -14.6424332452322 647000 ekin = 0.0816850001800569 | erot = 0.786079744440791 | epot = -15.5101979898446 | etot = -14.6424332452237 648000 ekin = 0.0713713598437807 | erot = 0.773407243193091 | epot = -15.4872118482647 | etot = -14.6424332452279 649000 ekin = 0.0625431628716936 | erot = 0.761828976530777 | epot = -15.4668053846446 | etot = -14.6424332452421 650000 ekin = 0.0554227735502947 | erot = 0.750893453414337 | epot = -15.4487494722283 | etot = -14.6424332452637 651000 ekin = 0.0501605027658048 | erot = 0.740104978448961 | epot = -15.4326987265043 | etot = -14.6424332452896 652000 ekin = 0.0468336713663306 | erot = 0.728972100421323 | epot = -15.4182390171045 | etot = -14.6424332453168 653000 ekin = 0.0454490492573717 | erot = 0.717052285945757 | epot = -15.4049345805459 | etot = -14.6424332453428 654000 ekin = 0.0459481524943393 | erot = 0.703990869784694 | epot = -15.3923722676441 | etot = -14.6424332453651 655000 ekin = 0.0482147495286144 | erot = 0.689552835107378 | epot = -15.3802008300176 | etot = -14.6424332453816 656000 ekin = 0.0520838761262489 | erot = 0.673646332749853 | epot = -15.368163454267 | etot = -14.6424332453909 657000 ekin = 0.057351662084844 | erot = 0.656337023115504 | epot = -15.3561219305924 | etot = -14.6424332453921 658000 ekin = 0.0637853134927951 | erot = 0.637852348219592 | epot = -15.3440709070972 | etot = -14.6424332453848 659000 ekin = 0.0711326702869636 | erot = 0.618574815847833 | epot = -15.3321407315044 | etot = -14.6424332453696 660000 ekin = 0.0791308828101084 | erot = 0.599023454708773 | epot = -15.3205875828669 | etot = -14.642433245348 661000 ekin = 0.0875139366233652 | erot = 0.579822939747469 | epot = -15.3097701216932 | etot = -14.6424332453223 662000 ekin = 0.0960190004199466 | erot = 0.561660610347632 | epot = -15.300112856063 | etot = -14.6424332452954 663000 ekin = 0.104391848885314 | erot = 0.545232746054679 | epot = -15.2920578402109 | etot = -14.6424332452709 664000 ekin = 0.112391863390296 | erot = 0.531182949318074 | epot = -15.286008057961 | etot = -14.6424332452526 665000 ekin = 0.119797262721329 | erot = 0.520037124796732 | epot = -15.2822676327621 | etot = -14.6424332452441 666000 ekin = 0.126411190063532 | erot = 0.512141060960607 | epot = -15.2809854962726 | etot = -14.6424332452485 667000 ekin = 0.132069035725113 | erot = 0.507607681728921 | epot = -15.2821099627213 | etot = -14.6424332452672 668000 ekin = 0.136646914542181 | erot = 0.506281315754145 | epot = -15.2853614755973 | etot = -14.6424332453009 669000 ekin = 0.140070616012996 | erot = 0.507725566171501 | epot = -15.2902294275325 | etot = -14.642433245348 670000 ekin = 0.142323740906653 | erot = 0.511239425098507 | epot = -15.2959964114102 | etot = -14.642433245405 671000 ekin = 0.143453306303039 | erot = 0.515903234044805 | epot = -15.3017897858151 | etot = -14.6424332454672 672000 ekin = 0.143571012732396 | erot = 0.520652256717971 | epot = -15.3066565149792 | etot = -14.6424332455288 673000 ekin = 0.142848733836934 | erot = 0.524371563356863 | epot = -15.3096535427773 | etot = -14.6424332455835 674000 ekin = 0.141507613277702 | erot = 0.526002362930559 | epot = -15.3099432218337 | etot = -14.6424332456255 675000 ekin = 0.139801302825577 | erot = 0.524647629024427 | epot = -15.3068821775002 | etot = -14.6424332456502 676000 ekin = 0.137995095210629 | erot = 0.519664439041358 | epot = -15.3000927799067 | etot = -14.6424332456547 677000 ekin = 0.136343677285176 | erot = 0.510732098517846 | epot = -15.2895090214411 | etot = -14.642433245638 678000 ekin = 0.135070664122595 | erot = 0.497888575256361 | epot = -15.27539248498 | etot = -14.6424332456011 679000 ekin = 0.134352810444857 | erot = 0.481532294132433 | epot = -15.2583183501238 | etot = -14.6424332455465 680000 ekin = 0.134310862655746 | erot = 0.462390968605226 | epot = -15.2391350767392 | etot = -14.6424332454783 681000 ekin = 0.135007638923116 | erot = 0.441462941784772 | epot = -15.2189038261091 | etot = -14.6424332454012 682000 ekin = 0.13645246152458 | erot = 0.419938865037781 | epot = -15.1988245718827 | etot = -14.6424332453204 683000 ekin = 0.138609887397935 | erot = 0.399112293315445 | epot = -15.1801554259542 | etot = -14.6424332452409 684000 ekin = 0.141410065648248 | erot = 0.380287181762368 | epot = -15.1641304925783 | etot = -14.6424332451677 685000 ekin = 0.144758102722225 | erot = 0.364688846299406 | epot = -15.1518801941271 | etot = -14.6424332451055 686000 ekin = 0.148540467119406 | erot = 0.353383275614485 | epot = -15.1443569877923 | etot = -14.6424332450585 687000 ekin = 0.152627512098693 | erot = 0.347208212230851 | epot = -15.1422689693595 | etot = -14.64243324503 688000 ekin = 0.156872371008209 | erot = 0.346718408271121 | epot = -15.1460240243023 | etot = -14.642433245023 689000 ekin = 0.161107527974744 | erot = 0.352146941115391 | epot = -15.1556877141291 | etot = -14.642433245039 690000 ekin = 0.165141087380609 | erot = 0.363384304942047 | epot = -15.1709586374011 | etot = -14.6424332450784 691000 ekin = 0.168755042649038 | erot = 0.379976931156532 | epot = -15.1911652189456 | etot = -14.64243324514 692000 ekin = 0.171707649703648 | erot = 0.40114655839773 | epot = -15.2152874533222 | etot = -14.6424332452208 693000 ekin = 0.173741393443047 | erot = 0.425831232788526 | epot = -15.2420058715477 | etot = -14.6424332453161 694000 ekin = 0.17459711062473 | erot = 0.452747528139949 | epot = -15.2697778841842 | etot = -14.6424332454195 695000 ekin = 0.174033757472198 | erot = 0.480471830922223 | epot = -15.2969388339179 | etot = -14.6424332455235 696000 ekin = 0.171852263364718 | erot = 0.507536398158151 | epot = -15.3218219071426 | etot = -14.6424332456197 697000 ekin = 0.167921065290898 | erot = 0.532533688692959 | epot = -15.3428879996838 | etot = -14.6424332456999 698000 ekin = 0.162200409476997 | erot = 0.554220619924979 | epot = -15.3588542751587 | etot = -14.6424332457567 699000 ekin = 0.154762415715614 | erot = 0.571613361027875 | epot = -15.3688090225278 | etot = -14.6424332457844 700000 ekin = 0.145804230008778 | erot = 0.584063387087836 | epot = -15.372300862876 | etot = -14.6424332457794 701000 ekin = 0.135652269558596 | erot = 0.59130692272119 | epot = -15.3693924380208 | etot = -14.6424332457411 702000 ekin = 0.124756460207472 | erot = 0.593482464348829 | epot = -15.3606721702278 | etot = -14.6424332456715 703000 ekin = 0.113674325951261 | erot = 0.591114401856776 | epot = -15.3472219733834 | etot = -14.6424332455753 704000 ekin = 0.103045675945596 | erot = 0.585064323196386 | epot = -15.3305432446017 | etot = -14.6424332454597 705000 ekin = 0.0935593581963268 | erot = 0.576454826534503 | epot = -15.312447430064 | etot = -14.6424332453332 706000 ekin = 0.0859140824284977 | erot = 0.566573150256555 | epot = -15.2949204778904 | etot = -14.6424332452053 707000 ekin = 0.0807756759558007 | erot = 0.556763427609362 | epot = -15.2799723486511 | etot = -14.642433245086 708000 ekin = 0.0787333622600193 | erot = 0.548316855291188 | epot = -15.2694834625354 | etot = -14.6424332449842 709000 ekin = 0.0802577669151192 | erot = 0.542368667953882 | epot = -15.265059679777 | etot = -14.642433244908 710000 ekin = 0.0856633545528786 | erot = 0.539809747049216 | epot = -15.2679063464658 | etot = -14.6424332448637 711000 ekin = 0.0950778519027538 | erot = 0.541219180891322 | epot = -15.2787302776492 | etot = -14.6424332448551 712000 ekin = 0.108420876622172 | erot = 0.546822307911462 | epot = -15.2976764294175 | etot = -14.6424332448839 713000 ekin = 0.125393451694849 | erot = 0.556476834657724 | epot = -15.3243035313016 | etot = -14.6424332449491 714000 ekin = 0.145479367621443 | erot = 0.569687600119355 | epot = -15.3576002127879 | etot = -14.6424332450471 715000 ekin = 0.167958541116821 | erot = 0.585648522303096 | epot = -15.3960403085922 | etot = -14.6424332451723 716000 ekin = 0.191931735851186 | erot = 0.603308292531368 | epot = -15.4376732736998 | etot = -14.6424332453172 717000 ekin = 0.216355400176841 | erot = 0.621454592037002 | epot = -15.4802432376871 | etot = -14.6424332454732 718000 ekin = 0.240085056510385 | erot = 0.638810139731497 | epot = -15.5213284418726 | etot = -14.6424332456307 719000 ekin = 0.261925698575292 | erot = 0.65413289598608 | epot = -15.5584918403416 | etot = -14.6424332457802 720000 ekin = 0.280687969311534 | erot = 0.666312379867044 | epot = -15.5894335950911 | etot = -14.6424332459125 721000 ekin = 0.295249345589098 | erot = 0.674454385927666 | epot = -15.6121369775362 | etot = -14.6424332460194 722000 ekin = 0.304619886333681 | erot = 0.677947410255072 | epot = -15.6250005426824 | etot = -14.6424332460937 723000 ekin = 0.30801198372793 | erot = 0.676505724570388 | epot = -15.626950954428 | etot = -14.6424332461296 724000 ekin = 0.304912667284322 | erot = 0.670186105899534 | epot = -15.6175320193071 | etot = -14.6424332461232 725000 ekin = 0.295155116711518 | erot = 0.659377522489357 | epot = -15.5969658852731 | etot = -14.6424332460723 726000 ekin = 0.27898313490006 | erot = 0.644765363158316 | epot = -15.5661817440354 | etot = -14.642433245977 727000 ekin = 0.257098790794337 | erot = 0.62727386036282 | epot = -15.5268058969977 | etot = -14.6424332458405 728000 ekin = 0.230680158274908 | erot = 0.607992016180347 | epot = -15.4811054201246 | etot = -14.6424332456694 729000 ekin = 0.201354496276652 | erot = 0.588089464034279 | epot = -15.4318772057849 | etot = -14.642433245474 730000 ekin = 0.171114103979276 | erot = 0.568729214715524 | epot = -15.3822765639636 | etot = -14.6424332452688 731000 ekin = 0.142168923912243 | erot = 0.550984135070421 | epot = -15.3355863040542 | etot = -14.6424332450715 732000 ekin = 0.116742007100586 | erot = 0.535763349043612 | epot = -15.2949386010455 | etot = -14.6424332449013 733000 ekin = 0.0968293027575733 | erot = 0.523753647321484 | epot = -15.2630161948554 | etot = -14.6424332447764 734000 ekin = 0.0839596135620446 | erot = 0.51537959233841 | epot = -15.2417724506114 | etot = -14.642433244711 735000 ekin = 0.0789983701792907 | erot = 0.510784464195777 | epot = -15.2322160790874 | etot = -14.6424332447124 736000 ekin = 0.0820355551944224 | erot = 0.509832642266136 | epot = -15.23430144224 | etot = -14.6424332447794 737000 ekin = 0.0923827123871587 | erot = 0.51213255085533 | epot = -15.2469485081448 | etot = -14.6424332449023 738000 ekin = 0.108680448514282 | erot = 0.517077971027511 | epot = -15.2681916646066 | etot = -14.6424332450648 739000 ekin = 0.12909371568348 | erot = 0.523904364926912 | epot = -15.2954313258572 | etot = -14.6424332452468 740000 ekin = 0.151555277793917 | erot = 0.53175589578008 | epot = -15.325744419002 | etot = -14.642433245428 741000 ekin = 0.174012721806586 | erot = 0.539758083454025 | epot = -15.3562040508505 | etot = -14.6424332455899 742000 ekin = 0.194640916831425 | erot = 0.547090549700052 | epot = -15.3841647122504 | etot = -14.642433245719 743000 ekin = 0.211995737398774 | erot = 0.55305412533823 | epot = -15.4074831085434 | etot = -14.6424332458064 744000 ekin = 0.225100508723011 | erot = 0.55712676231043 | epot = -15.4246605168821 | etot = -14.6424332458487 745000 ekin = 0.233469424487037 | erot = 0.559003260239848 | epot = -15.4349059305736 | etot = -14.6424332458467 746000 ekin = 0.237079913465485 | erot = 0.558614810500861 | epot = -15.4381279697714 | etot = -14.642433245805 747000 ekin = 0.236308652985516 | erot = 0.556125790083883 | epot = -15.4348676888006 | etot = -14.6424332457312 748000 ekin = 0.231845097888681 | erot = 0.551907079331287 | epot = -15.4261854228543 | etot = -14.6424332456343 749000 ekin = 0.224593843485155 | erot = 0.546487360030866 | epot = -15.4135144490412 | etot = -14.6424332455252 750000 ekin = 0.215574369393343 | erot = 0.54048623348627 | epot = -15.3984938482945 | etot = -14.6424332454149 751000 ekin = 0.205824583428144 | erot = 0.53453535676598 | epot = -15.3827931855082 | etot = -14.642433245314 752000 ekin = 0.196313335743836 | erot = 0.529195815219999 | epot = -15.3679423961962 | etot = -14.6424332452323 753000 ekin = 0.187866475789588 | erot = 0.524881252733496 | epot = -15.3551809737002 | etot = -14.6424332451771 754000 ekin = 0.181110613628451 | erot = 0.521796491099419 | epot = -15.3453403498808 | etot = -14.6424332451529 755000 ekin = 0.176438042206882 | erot = 0.519900210808722 | epot = -15.3387714981766 | etot = -14.642433245161 756000 ekin = 0.173994962649905 | erot = 0.51889767628673 | epot = -15.3353258841354 | etot = -14.6424332451988 757000 ekin = 0.17369319027378 | erot = 0.518265706184262 | epot = -15.3343921417188 | etot = -14.6424332452608 758000 ekin = 0.175243155018255 | erot = 0.517307659823357 | epot = -15.3349840601802 | etot = -14.6424332453386 759000 ekin = 0.178203703096654 | erot = 0.515231902166286 | epot = -15.3358688506855 | etot = -14.6424332454225 760000 ekin = 0.182042463552526 | erot = 0.511243837950772 | epot = -15.3357195470057 | etot = -14.6424332455024 761000 ekin = 0.186199747764921 | erot = 0.504639825549507 | epot = -15.3332728188834 | etot = -14.642433245569 762000 ekin = 0.190149235948631 | erot = 0.494891409035836 | epot = -15.3274738905994 | etot = -14.6424332456149 763000 ekin = 0.193449921097639 | erot = 0.481710238289171 | epot = -15.3175934050221 | etot = -14.6424332456353 764000 ekin = 0.19578555242884 | erot = 0.465087294353515 | epot = -15.30330609241 | etot = -14.6424332456277 765000 ekin = 0.196989678186415 | erot = 0.445303873493914 | epot = -15.284726797273 | etot = -14.6424332455926 766000 ekin = 0.197055919183636 | erot = 0.422915440293736 | epot = -15.2624046050104 | etot = -14.642433245533 767000 ekin = 0.196134076493768 | erot = 0.398712320924378 | epot = -15.2372796428716 | etot = -14.6424332454534 768000 ekin = 0.194513096651584 | erot = 0.373662938959247 | epot = -15.2106092809709 | etot = -14.6424332453601 769000 ekin = 0.192592017625517 | erot = 0.348845887485673 | epot = -15.1838711503712 | etot = -14.64243324526 770000 ekin = 0.190840163684011 | erot = 0.325376840211974 | epot = -15.1586502490569 | etot = -14.6424332451609 771000 ekin = 0.189748397224672 | erot = 0.304335529899268 | epot = -15.1365171721947 | etot = -14.6424332450707 772000 ekin = 0.189774341847475 | erot = 0.28669715391999 | epot = -15.1189047407645 | etot = -14.642433244997 773000 ekin = 0.191286034497063 | erot = 0.273271857835071 | epot = -15.1069911372783 | etot = -14.6424332449461 774000 ekin = 0.194510000604886 | erot = 0.264655458968603 | epot = -15.1015987044967 | etot = -14.6424332449232 775000 ekin = 0.199490639675254 | erot = 0.261194193154345 | epot = -15.1031180777603 | etot = -14.6424332449307 776000 ekin = 0.20606747706157 | erot = 0.262965803934196 | epot = -15.1114665259647 | etot = -14.642433244969 777000 ekin = 0.213875019082022 | erot = 0.269778568411809 | epot = -15.126086832529 | etot = -14.6424332450352 778000 ekin = 0.222366868961445 | erot = 0.281188790675727 | epot = -15.1459889047611 | etot = -14.6424332451239 779000 ekin = 0.230862102265721 | erot = 0.296535944175963 | epot = -15.1698312916696 | etot = -14.6424332452279 780000 ekin = 0.238608567016769 | erot = 0.314993169091884 | epot = -15.1960349814469 | etot = -14.6424332453382 781000 ekin = 0.244855557739683 | erot = 0.335629445236496 | epot = -15.2229182484219 | etot = -14.6424332454457 782000 ekin = 0.248927612477182 | erot = 0.357478674286721 | epot = -15.2488395323054 | etot = -14.6424332455415 783000 ekin = 0.250291897528864 | erot = 0.379610269028215 | epot = -15.2723354121748 | etot = -14.6424332456177 784000 ekin = 0.248613283253074 | erot = 0.401195731122854 | epot = -15.2922422600443 | etot = -14.6424332456684 785000 ekin = 0.243793133451241 | erot = 0.421566090466491 | epot = -15.3077924696071 | etot = -14.6424332456894 786000 ekin = 0.235989501853483 | erot = 0.440255905206823 | epot = -15.3186786527393 | etot = -14.6424332456789 787000 ekin = 0.225617610785701 | erot = 0.457030673432402 | epot = -15.325081529856 | etot = -14.6424332456379 788000 ekin = 0.213330260903022 | erot = 0.471895861696016 | epot = -15.3276593681683 | etot = -14.6424332455693 789000 ekin = 0.199978499678437 | erot = 0.485087183883112 | epot = -15.3274989290403 | etot = -14.6424332454787 790000 ekin = 0.186553834704387 | erot = 0.497043141242962 | epot = -15.3260302213208 | etot = -14.6424332453735 791000 ekin = 0.174114766793386 | erot = 0.508362048569917 | epot = -15.3249100606257 | etot = -14.6424332452624 792000 ekin = 0.16370242043235 | erot = 0.51974673918094 | epot = -15.3258824047686 | etot = -14.6424332451553 793000 ekin = 0.156252224966279 | erot = 0.531940822989476 | epot = -15.3306262930175 | etot = -14.6424332450617 794000 ekin = 0.152510350034319 | erot = 0.545660777315051 | epot = -15.3406043723398 | etot = -14.6424332449904 795000 ekin = 0.152964251156929 | erot = 0.561528326980994 | epot = -15.3569258230863 | etot = -14.6424332449484 796000 ekin = 0.157795747355314 | erot = 0.580007578777949 | epot = -15.3802365710734 | etot = -14.6424332449401 797000 ekin = 0.166862457855228 | erot = 0.601351255569557 | epot = -15.4106469583922 | etot = -14.6424332449674 798000 ekin = 0.179709603428652 | erot = 0.625560121845491 | epot = -15.4477029703033 | etot = -14.6424332450292 799000 ekin = 0.195609966057178 | erot = 0.652359247176569 | epot = -15.4904024583554 | etot = -14.6424332451217 800000 ekin = 0.213626158786268 | erot = 0.681194021873679 | epot = -15.5372534258987 | etot = -14.6424332452387 801000 ekin = 0.2326870401884 | erot = 0.711247726386626 | epot = -15.5863680119477 | etot = -14.6424332453727 802000 ekin = 0.251669429101128 | erot = 0.741480919836206 | epot = -15.6355835944521 | etot = -14.6424332455148 803000 ekin = 0.269477067853758 | erot = 0.770691008421269 | epot = -15.6826013219307 | etot = -14.6424332456557 804000 ekin = 0.285110541453684 | erot = 0.797588259158539 | epot = -15.7251320463986 | etot = -14.6424332457864 805000 ekin = 0.297723982502899 | erot = 0.8208825287997 | epot = -15.7610397572013 | etot = -14.6424332458987 806000 ekin = 0.30666638768475 | erot = 0.839373432913578 | epot = -15.7884730665839 | etot = -14.6424332459855 807000 ekin = 0.311506975554297 | erot = 0.852035914445945 | epot = -15.805976136042 | etot = -14.6424332460417 808000 ekin = 0.312045176252541 | erot = 0.858093398528272 | epot = -15.8125718208451 | etot = -14.6424332460643 809000 ekin = 0.308306642387587 | erot = 0.857071970758693 | epot = -15.8078118591987 | etot = -14.6424332460525 810000 ekin = 0.300527220561047 | erot = 0.848831113928854 | epot = -15.7917915804975 | etot = -14.6424332460076 811000 ekin = 0.289127204421145 | erot = 0.833569138622277 | epot = -15.7651295889768 | etot = -14.6424332459334 812000 ekin = 0.274678427602345 | erot = 0.811804116493158 | epot = -15.7289157899301 | etot = -14.6424332458346 813000 ekin = 0.257866835583845 | erot = 0.784333459542837 | epot = -15.6846335408444 | etot = -14.6424332457177 814000 ekin = 0.239453080594144 | erot = 0.752176980196583 | epot = -15.6340633063802 | etot = -14.6424332455895 815000 ekin = 0.220233415151612 | erot = 0.716509170266826 | epot = -15.5791758308755 | etot = -14.642433245457 816000 ekin = 0.201002751046596 | erot = 0.678586569748228 | epot = -15.5220225661217 | etot = -14.6424332453268 817000 ekin = 0.182521261080197 | erot = 0.639675603865118 | epot = -15.4646301101502 | etot = -14.6424332452049 818000 ekin = 0.165485401527799 | erot = 0.600985363831631 | epot = -15.4089040104559 | etot = -14.6424332450965 819000 ekin = 0.150503789780369 | erot = 0.563608719249515 | epot = -15.3565457540356 | etot = -14.6424332450057 820000 ekin = 0.138078032178435 | erot = 0.528474068972645 | epot = -15.3089853460867 | etot = -14.6424332449356 821000 ekin = 0.1285883867301 | erot = 0.496309093118099 | epot = -15.2673307247365 | etot = -14.6424332448883 822000 ekin = 0.122284066136782 | erot = 0.467617125516122 | epot = -15.2323344365175 | etot = -14.6424332448646 823000 ekin = 0.119278020924313 | erot = 0.442666228479138 | epot = -15.2043774942681 | etot = -14.6424332448646 824000 ekin = 0.119546158603652 | erot = 0.421490682739058 | epot = -15.1834700862299 | etot = -14.6424332448872 825000 ekin = 0.122931110514523 | erot = 0.40390434222418 | epot = -15.1692686976689 | etot = -14.6424332449302 826000 ekin = 0.129150803764299 | erot = 0.389525075000447 | epot = -15.1611091237554 | etot = -14.6424332449907 827000 ekin = 0.137812176399144 | erot = 0.377809252270954 | epot = -15.158054673735 | etot = -14.6424332450649 828000 ekin = 0.14843033160834 | erot = 0.368094906963214 | epot = -15.1589584837195 | etot = -14.6424332451479 829000 ekin = 0.160453205761645 | erot = 0.359651737512377 | epot = -15.1625381885086 | etot = -14.6424332452346 830000 ekin = 0.173291382896719 | erot = 0.351735589545628 | epot = -15.1674602177614 | etot = -14.6424332453191 831000 ekin = 0.186352012962919 | erot = 0.343644456330166 | epot = -15.1724297146887 | etot = -14.6424332453957 832000 ekin = 0.199074924605406 | erot = 0.334772487921297 | epot = -15.1762806579857 | etot = -14.642433245459 833000 ekin = 0.210968084880445 | erot = 0.324658115189039 | epot = -15.1780594455739 | etot = -14.6424332455044 834000 ekin = 0.221638757256876 | erot = 0.31302232344262 | epot = -15.1770943262284 | etot = -14.6424332455289 835000 ekin = 0.230816330001854 | erot = 0.299793483326917 | epot = -15.1730430588598 | etot = -14.642433245531 836000 ekin = 0.238363132174117 | erot = 0.285116039961078 | epot = -15.1659124176467 | etot = -14.6424332455115 837000 ekin = 0.244270841530878 | erot = 0.269341751259836 | epot = -15.1560458382641 | etot = -14.6424332454734 838000 ekin = 0.248642320235611 | erot = 0.253003904104012 | epot = -15.1440794697608 | etot = -14.6424332454211 839000 ekin = 0.251661569327577 | erot = 0.236776758987282 | epot = -15.1308715736755 | etot = -14.6424332453606 840000 ekin = 0.253557306828159 | erot = 0.221424057161585 | epot = -15.1174146092877 | etot = -14.6424332452979 841000 ekin = 0.254567562696711 | erot = 0.20774147574365 | epot = -15.1047422836789 | etot = -14.6424332452386 842000 ekin = 0.254912814683647 | erot = 0.196498262354328 | epot = -15.0938443222247 | etot = -14.6424332451867 843000 ekin = 0.254783130765731 | erot = 0.188382921787082 | epot = -15.0855992976979 | etot = -14.6424332451451 844000 ekin = 0.254340789697796 | erot = 0.183956927272106 | epot = -15.0807309620845 | etot = -14.6424332451146 845000 ekin = 0.253734932891626 | erot = 0.183619247980584 | epot = -15.0797874259675 | etot = -14.6424332450953 846000 ekin = 0.253120504196072 | erot = 0.187583282239813 | epot = -15.0831370315223 | etot = -14.6424332450865 847000 ekin = 0.252671650088183 | erot = 0.195866742639043 | epot = -15.0909716378151 | etot = -14.6424332450879 848000 ekin = 0.252580915310197 | erot = 0.208294222463049 | epot = -15.103308382873 | etot = -14.6424332450997 849000 ekin = 0.253039966848168 | erot = 0.224511555531714 | epot = -15.1199847675025 | etot = -14.6424332451226 850000 ekin = 0.254204001798429 | erot = 0.244010590097668 | epot = -15.1406478370534 | etot = -14.6424332451573 851000 ekin = 0.256148339026697 | erot = 0.266162563602488 | epot = -15.1647441478331 | etot = -14.6424332452039 852000 ekin = 0.258829686440493 | erot = 0.290257858698055 | epot = -15.1915207903997 | etot = -14.6424332452612 853000 ekin = 0.262064657828486 | erot = 0.315549558167563 | epot = -15.2200474613222 | etot = -14.6424332453261 854000 ekin = 0.265534116122544 | erot = 0.3412979477362 | epot = -15.2492653092528 | etot = -14.642433245394 855000 ekin = 0.268815174653471 | erot = 0.366813004430713 | epot = -15.2780614245432 | etot = -14.642433245459 856000 ekin = 0.271435486954491 | erot = 0.391492007901263 | epot = -15.3053607403707 | etot = -14.6424332455149 857000 ekin = 0.272939108062895 | erot = 0.414849750473244 | epot = -15.3302221040925 | etot = -14.6424332455563 858000 ekin = 0.272951155039673 | erot = 0.436539390687867 | epot = -15.3519237913068 | etot = -14.6424332455792 859000 ekin = 0.271229880676363 | erot = 0.456362750059196 | epot = -15.3700258763173 | etot = -14.6424332455817 860000 ekin = 0.267698633833807 | erot = 0.474269718460551 | epot = -15.3844015978586 | etot = -14.6424332455643 861000 ekin = 0.262455001752809 | erot = 0.490347316007701 | epot = -15.3952355632894 | etot = -14.6424332455289 862000 ekin = 0.255758797176621 | erot = 0.504799761298855 | epot = -15.4029918039549 | etot = -14.6424332454794 863000 ekin = 0.24800356434136 | erot = 0.517921532812456 | epot = -15.4083583425742 | etot = -14.6424332454204 864000 ekin = 0.239677655584812 | erot = 0.530065823503365 | epot = -15.4121767244452 | etot = -14.642433245357 865000 ekin = 0.231320889445349 | erot = 0.541610953534325 | epot = -15.4153650882738 | etot = -14.6424332452942 866000 ekin = 0.223481813676273 | erot = 0.552927233331992 | epot = -15.4188422922445 | etot = -14.6424332452362 867000 ekin = 0.216679174491962 | erot = 0.56434649943238 | epot = -15.4234589191111 | etot = -14.6424332451867 868000 ekin = 0.211369750018252 | erot = 0.576136138938899 | epot = -15.4299391341059 | etot = -14.6424332451488 869000 ekin = 0.207923502308352 | erot = 0.588478941151549 | epot = -15.438835688584 | etot = -14.6424332451241 870000 ekin = 0.206606153000488 | erot = 0.601459626890518 | epot = -15.4504990250047 | etot = -14.6424332451137 871000 ekin = 0.207568796758665 | erot = 0.615058451105769 | epot = -15.4650604929824 | etot = -14.6424332451179 872000 ekin = 0.210843969902117 | erot = 0.629151875759721 | epot = -15.4824290907979 | etot = -14.642433245136 873000 ekin = 0.216347593119518 | erot = 0.643519970833803 | epot = -15.50230080912 | etot = -14.6424332451667 874000 ekin = 0.223886305143568 | erot = 0.657859909730861 | epot = -15.5241794600824 | etot = -14.642433245208 875000 ekin = 0.233169807553262 | erot = 0.671804662211148 | epot = -15.5474077150218 | etot = -14.6424332452574 876000 ekin = 0.243827877963711 | erot = 0.684945735800201 | epot = -15.571206859076 | etot = -14.642433245312 877000 ekin = 0.255431632546027 | erot = 0.696858567354813 | epot = -15.5947234452694 | etot = -14.6424332453685 878000 ekin = 0.267518408513302 | erot = 0.707128927389039 | epot = -15.6170805813258 | etot = -14.6424332454235 879000 ekin = 0.279619300259058 | erot = 0.715378495721438 | epot = -15.637431041454 | etot = -14.6424332454735 880000 ekin = 0.291287955020503 | erot = 0.721287639199418 | epot = -15.6550088397355 | etot = -14.6424332455156 881000 ekin = 0.302128778464605 | erot = 0.724613422810924 | epot = -15.6691754468228 | etot = -14.6424332455472 882000 ekin = 0.31182230406878 | erot = 0.725201068177037 | epot = -15.6794566178127 | etot = -14.6424332455669 883000 ekin = 0.320145243787645 | erot = 0.722987481104317 | epot = -15.6855659704657 | etot = -14.6424332455737 884000 ekin = 0.326982762198833 | erot = 0.717996120159309 | epot = -15.6874121279266 | etot = -14.6424332455685 885000 ekin = 0.332330882212394 | erot = 0.710323349672191 | epot = -15.6850874774375 | etot = -14.6424332455529 886000 ekin = 0.336287673330895 | erot = 0.700117442976369 | epot = -15.6788383618372 | etot = -14.6424332455299 887000 ekin = 0.339032964151514 | erot = 0.687552454437141 | epot = -15.6690186640918 | etot = -14.6424332455032 888000 ekin = 0.340797654544245 | erot = 0.672800100945642 | epot = -15.6560310009668 | etot = -14.642433245477 889000 ekin = 0.341825106158877 | erot = 0.65600340710247 | epot = -15.6402617587168 | etot = -14.6424332454555 890000 ekin = 0.342328347575086 | erot = 0.637256013166159 | epot = -15.6220176061834 | etot = -14.6424332454421 891000 ekin = 0.342447730491975 | erot = 0.616590618570723 | epot = -15.6014715945023 | etot = -14.6424332454396 892000 ekin = 0.342214057411655 | erot = 0.593979026507039 | epot = -15.5786263293678 | etot = -14.6424332454491 893000 ekin = 0.341522004910065 | erot = 0.569344767734354 | epot = -15.5533000181144 | etot = -14.6424332454699 894000 ekin = 0.340117934117532 | erot = 0.542587519917411 | epot = -15.5251386995349 | etot = -14.6424332454999 895000 ekin = 0.337605044782463 | erot = 0.513616778982068 | epot = -15.4936550692998 | etot = -14.6424332455353 896000 ekin = 0.333467462872296 | erot = 0.482390775175794 | epot = -15.458291483619 | etot = -14.6424332455709 897000 ekin = 0.327113397522047 | erot = 0.448955709004676 | epot = -15.4185023521276 | etot = -14.6424332456009 898000 ekin = 0.317936017621463 | erot = 0.413480165460617 | epot = -15.3738494287011 | etot = -14.642433245619 899000 ekin = 0.305389123797586 | erot = 0.37628007747055 | epot = -15.3241024468869 | etot = -14.6424332456188 900000 ekin = 0.289072881398034 | erot = 0.337830752319645 | epot = -15.2693368793123 | etot = -14.6424332455946 901000 ekin = 0.268822686263592 | erot = 0.298764046956938 | epot = -15.2100199787627 | etot = -14.6424332455422 902000 ekin = 0.24479165397371 | erot = 0.259850521116705 | epot = -15.1470754205494 | etot = -14.642433245459 903000 ekin = 0.217514571467766 | erot = 0.221968047208425 | epot = -15.0819158640215 | etot = -14.6424332453453 904000 ekin = 0.187939204416785 | erot = 0.186059692009975 | epot = -15.0164321416314 | etot = -14.6424332452047 905000 ekin = 0.157410847736408 | erot = 0.153084564880817 | epot = -14.9529286576619 | etot = -14.6424332450446 906000 ekin = 0.127599356275853 | erot = 0.123965703542096 | epot = -14.8939983046948 | etot = -14.6424332448769 907000 ekin = 0.100365589134282 | erot = 0.0995389863865378 | epot = -14.8423378202369 | etot = -14.6424332447161 908000 ekin = 0.077575985596938 | erot = 0.0805066337372383 | epot = -14.8005158639127 | etot = -14.6424332445785 909000 ekin = 0.0608876950042913 | erot = 0.067398235454302 | epot = -14.770719174938 | etot = -14.6424332444794 910000 ekin = 0.0515382922982553 | erot = 0.0605415547688289 | epot = -14.7545130914983 | etot = -14.6424332444312 911000 ekin = 0.0501789452889865 | erot = 0.0600446989609947 | epot = -14.7526568886899 | etot = -14.64243324444 912000 ekin = 0.0567846925721246 | erot = 0.0657906450220629 | epot = -14.7650085820989 | etot = -14.6424332445047 913000 ekin = 0.0706603747930615 | erot = 0.0774445361864401 | epot = -14.7905381555972 | etot = -14.6424332446177 914000 ekin = 0.0905398584091933 | erot = 0.0944735694301048 | epot = -14.8274466726051 | etot = -14.6424332447658 915000 ekin = 0.114756144628423 | erot = 0.116178630207352 | epot = -14.8733680197685 | etot = -14.6424332449327 916000 ekin = 0.141447043402261 | erot = 0.141736093138861 | epot = -14.9256163816435 | etot = -14.6424332451024 917000 ekin = 0.168758535419804 | erot = 0.170247440488293 | epot = -14.9814392211687 | etot = -14.6424332452606 918000 ekin = 0.195014913439577 | erot = 0.200793639367908 | epot = -15.0382417982038 | etot = -14.6424332453963 919000 ekin = 0.218837422083594 | erot = 0.232490666335247 | epot = -15.0937613339217 | etot = -14.6424332455029 920000 ekin = 0.239206641023645 | erot = 0.264542267091037 | epot = -15.1461821536917 | etot = -14.642433245577 921000 ekin = 0.255474577148561 | erot = 0.296286050801315 | epot = -15.1941938735685 | etot = -14.6424332456186 922000 ekin = 0.267338631215656 | erot = 0.327229363204391 | epot = -15.2370012400499 | etot = -14.6424332456299 923000 ekin = 0.274791412214081 | erot = 0.357072039936817 | epot = -15.2742966977655 | etot = -14.6424332456146 924000 ekin = 0.278059017516243 | erot = 0.385714059432018 | epot = -15.3062063225258 | etot = -14.6424332455775 925000 ekin = 0.277537405168241 | erot = 0.41324722009486 | epot = -15.3332178707873 | etot = -14.6424332455242 926000 ekin = 0.273733135238203 | erot = 0.439931173660845 | epot = -15.3560975543592 | etot = -14.6424332454601 927000 ekin = 0.267211859641411 | erot = 0.46615536388163 | epot = -15.3758004689142 | etot = -14.6424332453911 928000 ekin = 0.258555847535982 | erot = 0.492389553501975 | epot = -15.3933786463608 | etot = -14.6424332453229 929000 ekin = 0.248330567891816 | erot = 0.519126582981108 | epot = -15.4098903961335 | etot = -14.6424332452606 930000 ekin = 0.237059747166114 | erot = 0.546821711631127 | epot = -15.4263147040064 | etot = -14.6424332452091 931000 ekin = 0.225208144805798 | erot = 0.57583328292282 | epot = -15.4434746729008 | etot = -14.6424332451722 932000 ekin = 0.213171319365834 | erot = 0.606369490850999 | epot = -15.4619740553695 | etot = -14.6424332451527 933000 ekin = 0.201271722995926 | erot = 0.638445690378123 | epot = -15.4821506585261 | etot = -14.6424332451521 934000 ekin = 0.189760460110219 | erot = 0.671856006698404 | epot = -15.5040497119793 | etot = -14.6424332451707 935000 ekin = 0.178823941838474 | erot = 0.706161996586672 | epot = -15.5274191836322 | etot = -14.6424332452071 936000 ekin = 0.168594479115077 | erot = 0.740699865836542 | epot = -15.5517275902104 | etot = -14.6424332452587 937000 ekin = 0.159163635635008 | erot = 0.774606336205393 | epot = -15.5762032171623 | etot = -14.6424332453219 938000 ekin = 0.150596971915019 | erot = 0.806861786795504 | epot = -15.5998920041024 | etot = -14.6424332453919 939000 ekin = 0.14294871163255 | erot = 0.836347883525934 | epot = -15.6217298406219 | etot = -14.6424332454634 940000 ekin = 0.136274889171307 | erot = 0.861915676028113 | epot = -15.6406238107306 | etot = -14.6424332455312 941000 ekin = 0.130643703199096 | erot = 0.882459199119799 | epot = -15.6555361479089 | etot = -14.64243324559 942000 ekin = 0.126142088160929 | erot = 0.896989065171445 | epot = -15.6655643989678 | etot = -14.6424332456355 943000 ekin = 0.122877886110413 | erot = 0.904700444358206 | epot = -15.6700115761326 | etot = -14.642433245664 944000 ekin = 0.120977407412306 | erot = 0.905030230236292 | epot = -15.6684408833221 | etot = -14.6424332456735 945000 ekin = 0.120578563690912 | erot = 0.897699054745102 | epot = -15.6607108640992 | etot = -14.6424332456632 946000 ekin = 0.121820103593719 | erot = 0.882735070927983 | epot = -15.6469884201554 | etot = -14.6424332456337 947000 ekin = 0.124827761129314 | erot = 0.860477935595928 | epot = -15.6277389423123 | etot = -14.6424332455871 948000 ekin = 0.129698334168894 | erot = 0.831563037037535 | epot = -15.6036946167333 | etot = -14.6424332455268 949000 ekin = 0.136482857558376 | erot = 0.796887554721867 | epot = -15.5758036577374 | etot = -14.6424332454571 950000 ekin = 0.145170138931399 | erot = 0.757561255988068 | epot = -15.5451646403023 | etot = -14.6424332453828 951000 ekin = 0.155672002995351 | erot = 0.714845916093614 | epot = -15.512951164398 | etot = -14.642433245309 952000 ekin = 0.167811650836438 | erot = 0.670087833250183 | epot = -15.4803327293273 | etot = -14.6424332452407 953000 ekin = 0.181316579471426 | erot = 0.624648095211963 | epot = -15.4483979198658 | etot = -14.6424332451824 954000 ekin = 0.195817500701304 | erot = 0.579835080695791 | epot = -15.4180858265346 | etot = -14.6424332451375 955000 ekin = 0.210854606876787 | erot = 0.536843219768805 | epot = -15.390131071754 | etot = -14.6424332451084 956000 ekin = 0.225892299837379 | erot = 0.496701376791544 | epot = -15.3650269217251 | etot = -14.6424332450962 957000 ekin = 0.240343066498589 | erot = 0.460233438093954 | epot = -15.3430097496929 | etot = -14.6424332451004 958000 ekin = 0.25360049383932 | erot = 0.428032849894234 | epot = -15.3240665888525 | etot = -14.6424332451189 959000 ekin = 0.265080433748221 | erot = 0.400452005459141 | epot = -15.3079656843558 | etot = -14.6424332451485 960000 ekin = 0.274268068130506 | erot = 0.37760654944986 | epot = -15.294307862765 | etot = -14.6424332451846 961000 ekin = 0.280767178003527 | erot = 0.359393861249854 | epot = -15.2825942844756 | etot = -14.6424332452222 962000 ekin = 0.284346484063387 | erot = 0.345524198816839 | epot = -15.2723039281363 | etot = -14.6424332452561 963000 ekin = 0.284976816089799 | erot = 0.335562232329375 | epot = -15.2629722937007 | etot = -14.6424332452816 964000 ekin = 0.282852494247959 | erot = 0.328975986497034 | epot = -15.2542617260401 | etot = -14.6424332452952 965000 ekin = 0.278391086615529 | erot = 0.325189577598941 | epot = -15.2460139095095 | etot = -14.6424332452951 966000 ekin = 0.272207924679531 | erot = 0.323635640150906 | epot = -15.2382768101118 | etot = -14.6424332452814 967000 ekin = 0.265065367870656 | erot = 0.323803079987486 | epot = -15.2313016931143 | etot = -14.6424332452561 968000 ekin = 0.257801293713953 | erot = 0.325275872290767 | epot = -15.2255104112278 | etot = -14.6424332452231 969000 ekin = 0.251245661474204 | erot = 0.327759142576171 | epot = -15.2214380492373 | etot = -14.642433245187 970000 ekin = 0.246137008993053 | erot = 0.331089781181015 | epot = -15.2196600353269 | etot = -14.6424332451528 971000 ekin = 0.243051319616002 | erot = 0.335230325665042 | epot = -15.2207148904062 | etot = -14.6424332451251 972000 ekin = 0.242353409638639 | erot = 0.340246678804514 | epot = -15.2250333335506 | etot = -14.6424332451075 973000 ekin = 0.244176338162395 | erot = 0.34627219071044 | epot = -15.2328817739751 | etot = -14.6424332451022 974000 ekin = 0.248428661657912 | erot = 0.353462430361481 | epot = -15.24432433713 | etot = -14.6424332451106 975000 ekin = 0.254824314802904 | erot = 0.361946299430119 | epot = -15.2592038593657 | etot = -14.6424332451327 976000 ekin = 0.262926848820355 | erot = 0.371779749929349 | epot = -15.2771398439173 | etot = -14.6424332451676 977000 ekin = 0.272199235330701 | erot = 0.38290812326356 | epot = -15.2975406038081 | etot = -14.6424332452139 978000 ekin = 0.282052066851546 | erot = 0.395142048096898 | epot = -15.3196273602178 | etot = -14.6424332452693 979000 ekin = 0.291885751913825 | erot = 0.408150081470842 | epot = -15.3424690787159 | etot = -14.6424332453312 980000 ekin = 0.301125083789806 | erot = 0.421469125222054 | epot = -15.365027454408 | etot = -14.6424332453961 981000 ekin = 0.309246535917258 | erot = 0.434531423655728 | epot = -15.3862112050331 | etot = -14.6424332454601 982000 ekin = 0.315799497490744 | erot = 0.446704965615888 | epot = -15.4049377086259 | etot = -14.6424332455192 983000 ekin = 0.320422573221004 | erot = 0.457342632742922 | epot = -15.4201984515333 | etot = -14.6424332455694 984000 ekin = 0.322855465258447 | erot = 0.465834622598312 | epot = -15.4311233334637 | etot = -14.6424332456069 985000 ekin = 0.322946302475138 | erot = 0.471658590972897 | epot = -15.437038139077 | etot = -14.642433245629 986000 ekin = 0.320653917805709 | erot = 0.474422556589351 | epot = -15.437509720029 | etot = -14.6424332456339 987000 ekin = 0.316044627362148 | erot = 0.47389675551445 | epot = -15.4323746284979 | etot = -14.6424332456213 988000 ekin = 0.309283477268748 | erot = 0.470032116944019 | epot = -15.4217488398044 | etot = -14.6424332455917 989000 ekin = 0.30062052216921 | erot = 0.462964620620772 | epot = -15.406018388337 | etot = -14.642433245547 990000 ekin = 0.290373280691244 | erot = 0.45300626299374 | epot = -15.3858127891748 | etot = -14.6424332454898 991000 ekin = 0.278906915705727 | erot = 0.440624526218079 | epot = -15.3619646873473 | etot = -14.6424332454235 992000 ekin = 0.266613826415212 | erot = 0.426413006890097 | epot = -15.3354600786568 | etot = -14.6424332453515 993000 ekin = 0.253894212446597 | erot = 0.411056197523472 | epot = -15.3073836552474 | etot = -14.6424332452773 994000 ekin = 0.241138837000143 | erot = 0.395291372387429 | epot = -15.2788634545919 | etot = -14.6424332452043 995000 ekin = 0.228714768906998 | erot = 0.379870207854295 | epot = -15.2510182218967 | etot = -14.6424332451354 996000 ekin = 0.216954417470394 | erot = 0.365522282706593 | epot = -15.2249099452501 | etot = -14.6424332450731 997000 ekin = 0.20614776645599 | erot = 0.35292206613789 | epot = -15.2015030776133 | etot = -14.6424332450194 998000 ekin = 0.196537413157798 | erot = 0.342660495990661 | epot = -15.1816311541244 | etot = -14.6424332449759 999000 ekin = 0.188315843913 | erot = 0.335221830005141 | epot = -15.1659709188617 | etot = -14.6424332449435 1000000 ekin = 0.181624323067651 | erot = 0.330966139648843 | epot = -15.1550237076396 | etot = -14.6424332449231 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -0.00016850969 Loop time of 18.8945 on 4 procs for 1000000 steps with 10 atoms Performance: 45727.664 tau/day, 52925.537 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58931 | 7.2806 | 13.001 | 192.7 | 38.53 Bond | 0.08158 | 0.3024 | 0.49236 | 29.7 | 1.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6616 | 1.8619 | 2.1581 | 13.8 | 9.85 Output | 2.2173e-05 | 2.4319e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20928 | 0.94821 | 1.6085 | 58.7 | 5.02 Other | | 8.501 | | | 44.99 Nlocal: 2.5 ave 5 max 0 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 7.5 ave 10 max 5 min Histogram: 1 0 1 0 0 0 0 0 1 1 Neighs: 17.5 ave 33 max 0 min Histogram: 1 0 1 0 0 0 0 0 1 1 Total # of neighbors = 70 Ave neighs/atom = 7 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* Total wall time: 0:00:18 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 index 859e6af43..dd14c3ae1 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/input.duplex2 @@ -1,77 +1,77 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex2 set atom * mass 3.1575 group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 # NVE ensemble #fix 1 all nve/dot fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 index e1cfa1017..f59e6bd01 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.1 @@ -1,1161 +1,1161 @@ LAMMPS (24 Mar 2017) variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex2 orthogonal box = (-20 -20 -20) to (20 20 20) 1 by 1 by 1 MPI processor grid reading atoms ... 16 atoms reading velocities ... 16 velocities 16 ellipsoids scanning bonds ... 2 = max bonds/atom reading bonds ... 13 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors set atom * mass 3.1575 16 settings made for mass group all type 1 4 16 atoms in group all # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 # NVE ensemble #fix 1 all nve/dot fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.92828 ghost atom cutoff = 1.92828 binsize = 0.964142, bins = 42 42 42 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair oxdna/excv, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna/stk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna/hbond, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna/xstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna/coaxstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 4000 ekin = 2.04461800191989 | erot = 1.49015219763161 | epot = -24.2959428773347 | etot = -20.7611726777832 5000 ekin = 1.76794859210155 | erot = 2.54289684465819 | epot = -24.2337587736863 | etot = -19.9229133369266 6000 ekin = 3.1106424806079 | erot = 2.04409805200893 | epot = -24.1585729744133 | etot = -19.0038324417964 7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 8000 ekin = 2.82489935901743 | erot = 2.66790555575695 | epot = -24.0194805097633 | etot = -18.526675594989 9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 11000 ekin = 2.33860420545645 | erot = 2.067780391377 | epot = -23.6589739475584 | etot = -19.2525893507249 12000 ekin = 2.71377849618258 | erot = 2.08757199120023 | epot = -23.5483571834756 | etot = -18.7470066960928 13000 ekin = 2.62930153930326 | erot = 2.36926332727578 | epot = -23.4509629615768 | etot = -18.4523980949977 14000 ekin = 3.08200416316113 | erot = 2.52340746291244 | epot = -23.3378147651053 | etot = -17.7324031390317 15000 ekin = 2.98008664779269 | erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444 16000 ekin = 2.18422481774796 | erot = 2.13029325858584 | epot = -23.0709946755646 | etot = -18.7564765992308 17000 ekin = 1.86029951221073 | erot = 2.30856215831156 | epot = -22.9148241979648 | etot = -18.7459625274425 18000 ekin = 2.26757205264074 | erot = 1.23282183419698 | epot = -22.7667657090377 | etot = -19.2663718222 19000 ekin = 2.39717301992408 | erot = 2.43814713185077 | epot = -22.6249045514987 | etot = -17.7895843997239 20000 ekin = 2.4972090427325 | erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.824623654927 21000 ekin = 2.97591775854817 | erot = 2.40996811711195 | epot = -22.580475447988 | etot = -17.1945895723278 22000 ekin = 3.04727168578733 | erot = 1.83825256427932 | epot = -22.6695853833015 | etot = -17.7840611332348 23000 ekin = 2.64835731773193 | erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483 24000 ekin = 2.64866576787001 | erot = 2.80157082833922 | epot = -22.6222797420052 | etot = -17.172043145796 25000 ekin = 2.29527970143855 | erot = 2.22049811939069 | epot = -22.6228421013006 | etot = -18.1070642804714 26000 ekin = 1.6242512251805 | erot = 2.52390475262917 | epot = -22.6746055892862 | etot = -18.5264496114765 27000 ekin = 1.74746467550781 | erot = 3.7138606202505 | epot = -22.7150312690973 | etot = -17.253705973339 28000 ekin = 2.26500128280479 | erot = 2.34791343563183 | epot = -22.7926648585827 | etot = -18.179750140146 29000 ekin = 2.04774074424512 | erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246 30000 ekin = 2.41140146125466 | erot = 1.86296915421469 | epot = -22.7764612164305 | etot = -18.5020906009612 31000 ekin = 2.76447800297261 | erot = 2.7393253404681 | epot = -22.7808698156252 | etot = -17.2770664721845 32000 ekin = 2.08103539953574 | erot = 2.81216171106146 | epot = -22.8081908465747 | etot = -17.9149937359775 33000 ekin = 2.08672340074227 | erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967 34000 ekin = 2.34180742039869 | erot = 3.10027175201874 | epot = -22.6657421559553 | etot = -17.2236629835378 35000 ekin = 2.32430602395272 | erot = 2.01607522370048 | epot = -22.5813705492547 | etot = -18.2409893016015 36000 ekin = 1.91917507775106 | erot = 1.97289747304336 | epot = -22.481118994336 | etot = -18.5890464435416 37000 ekin = 1.57560528527468 | erot = 2.63029511887642 | epot = -22.4456699464305 | etot = -18.2397695422794 38000 ekin = 2.20652731867584 | erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087 39000 ekin = 2.54765822667968 | erot = 2.47352619735437 | epot = -22.3525131983352 | etot = -17.3313287743012 40000 ekin = 2.24172560748699 | erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991 41000 ekin = 2.45176361826215 | erot = 2.49992612251747 | epot = -22.4441192111887 | etot = -17.492429470409 42000 ekin = 2.68254780786499 | erot = 2.04382131696989 | epot = -22.4352265851614 | etot = -17.7088574603266 43000 ekin = 2.39383336858508 | erot = 1.66587291396325 | epot = -22.4337243898148 | etot = -18.3740181072664 44000 ekin = 2.30758870966958 | erot = 2.39381816537748 | epot = -22.4636201484766 | etot = -17.7622132734295 45000 ekin = 1.84308929771583 | erot = 2.25880380151546 | epot = -22.5697712917435 | etot = -18.4678781925122 46000 ekin = 1.98608215049724 | erot = 3.02136983211363 | epot = -22.5606085774834 | etot = -17.5531565948725 47000 ekin = 1.31457586857024 | erot = 1.99780932836913 | epot = -22.5522289127255 | etot = -19.2398437157862 48000 ekin = 2.59855199680394 | erot = 1.90772345027383 | epot = -22.5972680906756 | etot = -18.0909926435978 49000 ekin = 2.32140483916261 | erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575 50000 ekin = 2.48248035385828 | erot = 3.42713570109107 | epot = -22.5294064222472 | etot = -16.6197903672979 51000 ekin = 2.73677705777971 | erot = 1.43285265191038 | epot = -22.4272695862992 | etot = -18.2576398766091 52000 ekin = 3.03746109762767 | erot = 1.97878223690383 | epot = -22.4105817052324 | etot = -17.3943383707009 53000 ekin = 2.4689045601064 | erot = 4.26434186327668 | epot = -22.4059567857723 | etot = -15.6727103623892 54000 ekin = 2.48025904071626 | erot = 2.36957879662632 | epot = -22.4049729842648 | etot = -17.5551351469222 55000 ekin = 2.28269445417385 | erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205 56000 ekin = 2.36225428889468 | erot = 2.21818002425493 | epot = -22.5516502452859 | etot = -17.9712159321363 57000 ekin = 2.5222034650231 | erot = 2.87044520913643 | epot = -22.6517599833465 | etot = -17.259111309187 58000 ekin = 2.50677816066749 | erot = 2.80087142998998 | epot = -22.7046490897181 | etot = -17.3969994990606 59000 ekin = 2.7442153349817 | erot = 2.17375311266844 | epot = -22.7630968852437 | etot = -17.8451284375935 60000 ekin = 3.28881699963202 | erot = 1.98491245229834 | epot = -22.7493813857704 | etot = -17.47565193384 61000 ekin = 2.42749732003947 | erot = 1.80500042748845 | epot = -22.6954080097403 | etot = -18.4629102622124 62000 ekin = 2.82051548232979 | erot = 1.69220614985812 | epot = -22.5840860651657 | etot = -18.0713644329778 63000 ekin = 3.66818847100113 | erot = 1.91510536540651 | epot = -22.4235299160084 | etot = -16.8402360796008 64000 ekin = 3.60192162647095 | erot = 3.02302140162941 | epot = -22.4028966408394 | etot = -15.777953612739 65000 ekin = 3.37797300912952 | erot = 3.90646944425564 | epot = -22.3508227873685 | etot = -15.0663803339833 66000 ekin = 2.90796062513305 | erot = 2.46538835419998 | epot = -22.2656130116827 | etot = -16.8922640323497 67000 ekin = 2.57641483706472 | erot = 2.1063925708314 | epot = -22.1586423836372 | etot = -17.4758349757411 68000 ekin = 2.5516902727465 | erot = 2.46870040285813 | epot = -22.1454741588102 | etot = -17.1250834832056 69000 ekin = 2.42897294997603 | erot = 2.86774435615082 | epot = -22.1788582092806 | etot = -16.8821409031537 70000 ekin = 3.08406596014674 | erot = 2.51171720098584 | epot = -22.2680651617951 | etot = -16.6722820006626 71000 ekin = 2.55052721315253 | erot = 2.49486492124423 | epot = -22.3940848075589 | etot = -17.3486926731621 72000 ekin = 1.77666138705941 | erot = 2.52301579845699 | epot = -22.4956655989824 | etot = -18.195988413466 73000 ekin = 1.86857924146303 | erot = 2.33110810852355 | epot = -22.5401005215029 | etot = -18.3404131715163 74000 ekin = 3.14875320805144 | erot = 2.12002807961601 | epot = -22.5354282257998 | etot = -17.2666469381323 75000 ekin = 2.60566180511119 | erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731 76000 ekin = 1.94500512300058 | erot = 1.94681992806367 | epot = -22.5134561384461 | etot = -18.6216310873819 77000 ekin = 2.09005510206219 | erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558 78000 ekin = 2.48381695181472 | erot = 2.49598603867482 | epot = -22.449809286019 | etot = -17.4700062955295 79000 ekin = 3.09582217320064 | erot = 2.46630074007712 | epot = -22.3464652405845 | etot = -16.7843423273068 80000 ekin = 2.51380629427529 | erot = 1.89207626467031 | epot = -22.2775752521275 | etot = -17.8716926931819 81000 ekin = 2.32322780911516 | erot = 2.24954513249787 | epot = -22.2655235360186 | etot = -17.6927505944055 82000 ekin = 1.54779729878415 | erot = 2.01487148845307 | epot = -22.2126473128098 | etot = -18.6499785255726 83000 ekin = 2.24267653112482 | erot = 3.34721522119025 | epot = -22.2063282117648 | etot = -16.6164364594498 84000 ekin = 2.86948852339533 | erot = 2.11915315181827 | epot = -22.2055386975617 | etot = -17.2168970223481 85000 ekin = 3.13802387827786 | erot = 2.93900498543376 | epot = -22.2240733080824 | etot = -16.1470444443708 86000 ekin = 3.46160079449538 | erot = 2.80798287444336 | epot = -22.2732645073155 | etot = -16.0036808383767 87000 ekin = 3.63139446909085 | erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.308711776468 88000 ekin = 3.15348314879937 | erot = 2.2785763709033 | epot = -22.2154422326699 | etot = -16.7833827129672 89000 ekin = 3.30271147105659 | erot = 1.80791256125564 | epot = -22.1564153597823 | etot = -17.04579132747 90000 ekin = 2.42655906518194 | erot = 2.24507038389518 | epot = -21.9481188512569 | etot = -17.2764894021798 91000 ekin = 1.89051217909395 | erot = 2.51049066719493 | epot = -21.7877769537306 | etot = -17.3867741074417 92000 ekin = 2.07833668466679 | erot = 2.218324246302 | epot = -21.6997103074282 | etot = -17.4030493764594 93000 ekin = 1.94321435585196 | erot = 2.99473985773914 | epot = -21.6748650469777 | etot = -16.7369108333866 94000 ekin = 2.07878576812463 | erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524963 95000 ekin = 2.10517721407769 | erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098 96000 ekin = 2.68821593238919 | erot = 1.86988637992409 | epot = -21.9622848400866 | etot = -17.4041825277733 97000 ekin = 1.95061152706206 | erot = 2.81054215683073 | epot = -22.0229813258884 | etot = -17.2618276419957 98000 ekin = 1.98463063611221 | erot = 2.05732763357977 | epot = -22.0930102039112 | etot = -18.0510519342192 99000 ekin = 2.51292852217217 | erot = 3.54194472638845 | epot = -22.199088757298 | etot = -16.1442155087374 100000 ekin = 1.8757570387949 | erot = 2.3690785580876 | epot = -22.348409587438 | etot = -18.1035739905555 101000 ekin = 1.66160772204006 | erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103 102000 ekin = 1.62075182718474 | erot = 3.3442006848817 | epot = -22.3063629504087 | etot = -17.3414104383422 103000 ekin = 2.00871148652538 | erot = 2.33677124900284 | epot = -22.275557852692 | etot = -17.9300751171637 104000 ekin = 2.04513709976292 | erot = 2.74664593650967 | epot = -22.2818713634637 | etot = -17.4900883271911 105000 ekin = 1.87027868596139 | erot = 1.98922389218239 | epot = -22.223503909299 | etot = -18.3640013311552 106000 ekin = 1.71540784443942 | erot = 1.9177953110688 | epot = -22.2562839843324 | etot = -18.6230808288242 107000 ekin = 2.61024905591622 | erot = 1.57446439985464 | epot = -22.3171357124015 | etot = -18.1324222566306 108000 ekin = 2.13751756724178 | erot = 2.18822458113098 | epot = -22.2268794585969 | etot = -17.9011373102241 109000 ekin = 2.24408198608307 | erot = 2.11438299352724 | epot = -22.076564108576 | etot = -17.7180991289657 110000 ekin = 1.66706562020821 | erot = 2.50986066169373 | epot = -22.0833343008135 | etot = -17.9064080189116 111000 ekin = 2.30463895640872 | erot = 2.24982560856989 | epot = -22.0940837732696 | etot = -17.539619208291 112000 ekin = 2.63019524472749 | erot = 2.43696110420532 | epot = -22.0953344558745 | etot = -17.0281781069417 113000 ekin = 2.42282638113981 | erot = 3.06190927482913 | epot = -22.1061661458173 | etot = -16.6214304898484 114000 ekin = 2.34214572325658 | erot = 2.31899235523686 | epot = -22.0941430549288 | etot = -17.4330049764353 115000 ekin = 1.70336449422736 | erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738 116000 ekin = 1.51705870113214 | erot = 2.21425252709695 | epot = -22.1823772627204 | etot = -18.4510660344913 117000 ekin = 1.70129809180508 | erot = 2.34142425076372 | epot = -22.2067668262467 | etot = -18.1640444836779 118000 ekin = 2.20482827236051 | erot = 2.3179714809504 | epot = -22.1855414590757 | etot = -17.6627417057647 119000 ekin = 2.54272629601484 | erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341 120000 ekin = 1.76640390552554 | erot = 2.16116304616032 | epot = -22.1536331723646 | etot = -18.2260662206787 121000 ekin = 2.81281157959688 | erot = 2.31761005518346 | epot = -22.1492969323239 | etot = -17.0188752975435 122000 ekin = 3.25156823587966 | erot = 3.31679050874322 | epot = -22.2050361016166 | etot = -15.6366773569938 123000 ekin = 2.87462309654081 | erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722546 124000 ekin = 2.18213410260632 | erot = 2.77182209342785 | epot = -22.0161464482698 | etot = -17.0621902522356 125000 ekin = 1.85317252616068 | erot = 1.36623599567638 | epot = -21.8721650279344 | etot = -18.6527565060973 126000 ekin = 2.47747071965844 | erot = 3.09909384826334 | epot = -21.8840309142636 | etot = -16.3074663463419 127000 ekin = 2.42177426273027 | erot = 2.35209644429656 | epot = -21.8861939604609 | etot = -17.1123232534341 128000 ekin = 2.76000040231245 | erot = 1.8231678837239 | epot = -21.8538456680958 | etot = -17.2706773820595 129000 ekin = 2.78355536315491 | erot = 2.88851981621501 | epot = -21.9251039267855 | etot = -16.2530287474156 130000 ekin = 3.26834278926799 | erot = 2.56228354573336 | epot = -22.0546105678549 | etot = -16.2239842328536 131000 ekin = 2.64714688907849 | erot = 2.51107513446137 | epot = -22.0961160192681 | etot = -16.9378939957282 132000 ekin = 2.61847248883524 | erot = 3.38899164334156 | epot = -22.1218916777659 | etot = -16.1144275455891 133000 ekin = 2.03408861514006 | erot = 2.87401070790187 | epot = -22.0785989417621 | etot = -17.1704996187202 134000 ekin = 1.64140897264888 | erot = 1.66986416585675 | epot = -22.0323643102285 | etot = -18.7210911717228 135000 ekin = 2.46650096367446 | erot = 2.111120611107 | epot = -21.9976572593399 | etot = -17.4200356845585 136000 ekin = 2.32880805911731 | erot = 3.05940125193231 | epot = -21.8983392007847 | etot = -16.5101298897351 137000 ekin = 2.7601019905106 | erot = 2.47443779429795 | epot = -21.752125264204 | etot = -16.5175854793954 138000 ekin = 3.30162084678948 | erot = 1.73084735415554 | epot = -21.7423849642075 | etot = -16.7099167632625 139000 ekin = 2.76669064053124 | erot = 1.72642745910431 | epot = -21.8898577306654 | etot = -17.3967396310298 140000 ekin = 2.73595287215366 | erot = 2.46891829250481 | epot = -21.9884857831833 | etot = -16.7836146185249 141000 ekin = 2.79316289615844 | erot = 2.46753088695597 | epot = -22.0064855648443 | etot = -16.7457917817299 142000 ekin = 3.51694745558129 | erot = 3.49862438784827 | epot = -21.9623193335451 | etot = -14.9467474901156 143000 ekin = 2.58689934548697 | erot = 2.04008576044027 | epot = -21.9563338194557 | etot = -17.3293487135285 144000 ekin = 3.72611917000993 | erot = 3.04855733322793 | epot = -21.9536376487796 | etot = -15.1789611455417 145000 ekin = 3.61191106831147 | erot = 2.71915407989904 | epot = -21.870542665333 | etot = -15.5394775171225 146000 ekin = 3.85060594912677 | erot = 2.47210219931339 | epot = -21.8285858153921 | etot = -15.505877666952 147000 ekin = 3.26481933196161 | erot = 2.06864347299802 | epot = -21.6752809049183 | etot = -16.3418180999587 148000 ekin = 2.47977997895053 | erot = 1.65169267241014 | epot = -21.4172781734276 | etot = -17.2858055220669 149000 ekin = 2.70771685463074 | erot = 2.28028425953227 | epot = -21.2324293178539 | etot = -16.2444282036909 150000 ekin = 2.60726181496431 | erot = 2.88955230103659 | epot = -21.126549406853 | etot = -15.6297352908521 151000 ekin = 2.06865005733849 | erot = 2.13537039813292 | epot = -21.0304193709383 | etot = -16.8263989154669 152000 ekin = 2.41210154812787 | erot = 2.60104053370075 | epot = -20.8967777045302 | etot = -15.8836356227016 153000 ekin = 2.12406231442824 | erot = 2.25444655142795 | epot = -20.9199278716094 | etot = -16.5414190057532 154000 ekin = 2.34622678455546 | erot = 2.58439374093403 | epot = -21.0040588663533 | etot = -16.0734383408638 155000 ekin = 2.08240965570452 | erot = 3.02621505767145 | epot = -21.0204738431416 | etot = -15.9118491297656 156000 ekin = 2.04576145796301 | erot = 3.17151405834467 | epot = -20.8558463949479 | etot = -15.6385708786402 157000 ekin = 2.36459548410747 | erot = 1.89207417055424 | epot = -20.8025485082277 | etot = -16.545878853566 158000 ekin = 2.16996178916575 | erot = 2.46547727482113 | epot = -20.8673070433024 | etot = -16.2318679793155 159000 ekin = 2.86272730849306 | erot = 2.27590841865057 | epot = -20.9710387207245 | etot = -15.8324029935809 160000 ekin = 2.19288173853782 | erot = 2.36312829884111 | epot = -21.0403123366075 | etot = -16.4843022992286 161000 ekin = 2.14059248149909 | erot = 2.4287283799048 | epot = -21.1333683100403 | etot = -16.5640474486365 162000 ekin = 1.76077466564934 | erot = 2.66561836368342 | epot = -21.1782130850259 | etot = -16.7518200556931 163000 ekin = 2.23068698955417 | erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725963 164000 ekin = 2.75358320318999 | erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581945 165000 ekin = 2.65171600986478 | erot = 2.29632253260765 | epot = -21.493178025826 | etot = -16.5451394833536 166000 ekin = 3.27298673277591 | erot = 2.41252396730596 | epot = -21.4477711984927 | etot = -15.7622604984108 167000 ekin = 3.02574105268454 | erot = 2.02770436019795 | epot = -21.5236773217566 | etot = -16.4702319088741 168000 ekin = 3.14659813654158 | erot = 1.8374607941321 | epot = -21.5547269116736 | etot = -16.5706679809999 169000 ekin = 2.22493755697302 | erot = 2.67175500860652 | epot = -21.4662206077311 | etot = -16.5695280421515 170000 ekin = 2.41921977325643 | erot = 2.49142716001801 | epot = -21.3123035293873 | etot = -16.4016565961128 171000 ekin = 1.89798915040775 | erot = 2.39492100285877 | epot = -21.2153991969519 | etot = -16.9224890436853 172000 ekin = 2.86894215563086 | erot = 3.22914449693158 | epot = -21.1827352206441 | etot = -15.0846485680816 173000 ekin = 2.74888252418688 | erot = 2.13556434483052 | epot = -21.2166792789418 | etot = -16.3322324099244 174000 ekin = 2.45887587066864 | erot = 2.23682521338056 | epot = -21.2633056658561 | etot = -16.5676045818069 175000 ekin = 2.84703517745999 | erot = 2.39381254916381 | epot = -21.2430876358358 | etot = -16.002239909212 176000 ekin = 2.14025231000119 | erot = 1.89894722702466 | epot = -21.3238321496633 | etot = -17.2846326126375 177000 ekin = 2.5795061901144 | erot = 2.75365074391219 | epot = -21.3022195274207 | etot = -15.9690625933941 178000 ekin = 1.83122028490793 | erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048 179000 ekin = 2.50706581632049 | erot = 2.3918046623687 | epot = -21.3152464598324 | etot = -16.4163759811432 180000 ekin = 1.88211034410738 | erot = 2.47063835849692 | epot = -21.4741119346399 | etot = -17.1213632320356 181000 ekin = 1.74209654097779 | erot = 3.05723824722444 | epot = -21.4808621715442 | etot = -16.681527383342 182000 ekin = 1.55789914013104 | erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537394 183000 ekin = 2.00937540548925 | erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944 184000 ekin = 2.69285960778353 | erot = 2.42969439668747 | epot = -21.6024209898208 | etot = -16.4798669853498 185000 ekin = 3.01326925127938 | erot = 3.19083239326424 | epot = -21.6730258967931 | etot = -15.4689242522495 186000 ekin = 3.2083067153638 | erot = 2.42899016869201 | epot = -21.7143665695974 | etot = -16.0770696855416 187000 ekin = 2.672906100919 | erot = 3.41560404715603 | epot = -21.6726605039613 | etot = -15.5841503558862 188000 ekin = 2.89349337388582 | erot = 3.06258669113775 | epot = -21.6216664732832 | etot = -15.6655864082597 189000 ekin = 2.65435973176118 | erot = 1.82043381700644 | epot = -21.5604872976485 | etot = -17.0856937488809 190000 ekin = 2.21855159698309 | erot = 1.84826944038784 | epot = -21.5263477340278 | etot = -17.4595266966569 191000 ekin = 2.26980616064111 | erot = 2.05944589507645 | epot = -21.4543005141097 | etot = -17.1250484583921 192000 ekin = 2.27219103053707 | erot = 3.11210788791052 | epot = -21.4899273087562 | etot = -16.1056283903086 193000 ekin = 1.95008147026928 | erot = 1.89648921534019 | epot = -21.4843079374128 | etot = -17.6377372518033 194000 ekin = 2.45477671526091 | erot = 2.0272304242676 | epot = -21.3709228769337 | etot = -16.8889157374052 195000 ekin = 3.09567411006595 | erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334739 196000 ekin = 2.67423122149492 | erot = 2.50738189755519 | epot = -21.2164124023053 | etot = -16.0347992832552 197000 ekin = 2.50338730962556 | erot = 2.07349764616723 | epot = -21.041867486922 | etot = -16.4649825311292 198000 ekin = 2.66945928982616 | erot = 1.79012921820209 | epot = -21.0169215356766 | etot = -16.5573330276483 199000 ekin = 2.53947964790256 | erot = 2.33176467953655 | epot = -21.0171165577067 | etot = -16.1458722302676 200000 ekin = 2.90451062704866 | erot = 1.42170066957004 | epot = -21.0113804229743 | etot = -16.6851691263556 201000 ekin = 2.68927776239674 | erot = 1.56650335894554 | epot = -21.0245916399581 | etot = -16.7688105186158 202000 ekin = 2.2601329351618 | erot = 2.25401443373177 | epot = -20.9769308007641 | etot = -16.4627834318706 203000 ekin = 2.12073487355488 | erot = 2.03553028991747 | epot = -20.919035946492 | etot = -16.7627707830197 204000 ekin = 2.11829086582788 | erot = 1.89731962488617 | epot = -20.9376264283538 | etot = -16.9220159376397 205000 ekin = 1.30964171332167 | erot = 2.12770406224885 | epot = -20.9991335630718 | etot = -17.5617877875013 206000 ekin = 1.39940057572522 | erot = 2.24496791209126 | epot = -20.963919219062 | etot = -17.3195507312455 207000 ekin = 1.8871608804017 | erot = 1.79849326266382 | epot = -21.0552898160204 | etot = -17.3696356729549 208000 ekin = 1.81558541079753 | erot = 3.24210836817276 | epot = -21.3060144768834 | etot = -16.2483206979131 209000 ekin = 2.79588064252181 | erot = 2.3467149173832 | epot = -21.4301997554495 | etot = -16.2876041955445 210000 ekin = 3.17544887511567 | erot = 3.12704516116654 | epot = -21.5100449360932 | etot = -15.2075508998109 211000 ekin = 2.47442327377226 | erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963 212000 ekin = 2.36672302145397 | erot = 1.93445871446419 | epot = -21.7283038297487 | etot = -17.4271220938306 213000 ekin = 1.91045426241161 | erot = 2.52535628540462 | epot = -21.8158508544504 | etot = -17.3800403066341 214000 ekin = 1.99794025866061 | erot = 2.49896939492127 | epot = -21.8606548137084 | etot = -17.3637451601266 215000 ekin = 1.97741561009525 | erot = 3.17667494473254 | epot = -21.8701701582032 | etot = -16.7160796033754 216000 ekin = 1.88829990821377 | erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928759 217000 ekin = 2.10000293878932 | erot = 1.95052404495887 | epot = -21.8965404786646 | etot = -17.8460134949164 218000 ekin = 2.34753598782339 | erot = 1.69695019504401 | epot = -21.8560027679962 | etot = -17.8115165851288 219000 ekin = 2.497223564463 | erot = 2.20999914485705 | epot = -21.8797649478059 | etot = -17.1725422384859 220000 ekin = 1.75274593087921 | erot = 3.03992746556406 | epot = -21.8491595252171 | etot = -17.0564861287739 221000 ekin = 1.78874686645809 | erot = 2.79359542964647 | epot = -21.869798634642 | etot = -17.2874563385375 222000 ekin = 2.63608430516661 | erot = 2.86817933637385 | epot = -21.8351218383832 | etot = -16.3308581968427 223000 ekin = 3.02706758581511 | erot = 1.93888641555348 | epot = -21.8582453001765 | etot = -16.8922912988079 224000 ekin = 2.71704451339112 | erot = 2.42079327531441 | epot = -21.8188420875657 | etot = -16.6810042988601 225000 ekin = 2.04245190508395 | erot = 3.38216222891907 | epot = -21.8232190868647 | etot = -16.3986049528616 226000 ekin = 2.37968015829255 | erot = 2.38384696857065 | epot = -21.8913549487127 | etot = -17.1278278218495 227000 ekin = 2.73883397024414 | erot = 2.62491632372019 | epot = -21.9496900700867 | etot = -16.5859397761223 228000 ekin = 2.06833362780412 | erot = 2.25049628751225 | epot = -21.9946760345141 | etot = -17.6758461191977 229000 ekin = 1.78618617304217 | erot = 1.80509591500329 | epot = -22.0671964085329 | etot = -18.4759143204874 230000 ekin = 2.76967283780387 | erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.0967607211891 231000 ekin = 3.15653922952316 | erot = 2.77099247609325 | epot = -22.0635255129442 | etot = -16.1359938073278 232000 ekin = 1.86633326635991 | erot = 1.70672288688982 | epot = -22.0959715052869 | etot = -18.5229153520371 233000 ekin = 1.75856846080021 | erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.7574178964191 234000 ekin = 2.32322575892498 | erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324 235000 ekin = 1.95327191686568 | erot = 2.52519338885861 | epot = -21.9357201856672 | etot = -17.4572548799429 236000 ekin = 2.25952484966859 | erot = 1.90005304846995 | epot = -21.9422471368741 | etot = -17.7826692387355 237000 ekin = 2.49082301609303 | erot = 2.65327564887437 | epot = -22.0049130762794 | etot = -16.860814411312 238000 ekin = 2.21076048871751 | erot = 2.74154862479023 | epot = -22.0553236426831 | etot = -17.1030145291754 239000 ekin = 2.71464884454142 | erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067554 240000 ekin = 3.08961933821573 | erot = 2.17857064931927 | epot = -21.9596599475175 | etot = -16.6914699599825 241000 ekin = 3.04172562407922 | erot = 2.64442433974962 | epot = -21.872950064824 | etot = -16.1868001009951 242000 ekin = 2.21355627539455 | erot = 2.33429157450905 | epot = -21.7850463200938 | etot = -17.2371984701902 243000 ekin = 1.52065138183895 | erot = 2.81375224845254 | epot = -21.724672004357 | etot = -17.3902683740655 244000 ekin = 1.90352576583831 | erot = 2.43821138840079 | epot = -21.6320468184555 | etot = -17.2903096642164 245000 ekin = 1.96342069667742 | erot = 2.61760141174562 | epot = -21.509789944958 | etot = -16.928767836535 246000 ekin = 2.05478829283868 | erot = 2.42643933263093 | epot = -21.4781109635143 | etot = -16.9968833380447 247000 ekin = 1.54618395739204 | erot = 2.28537401295509 | epot = -21.4411828355572 | etot = -17.6096248652101 248000 ekin = 1.83924983769609 | erot = 2.55904554412921 | epot = -21.4587985205918 | etot = -17.0605031387665 249000 ekin = 1.78703007063825 | erot = 2.03411349475431 | epot = -21.516607560139 | etot = -17.6954639947464 250000 ekin = 1.69317901626952 | erot = 3.382620023581 | epot = -21.5380480709889 | etot = -16.4622490311384 251000 ekin = 2.13799462687096 | erot = 3.25868442484789 | epot = -21.5254595658408 | etot = -16.1287805141219 252000 ekin = 2.04357045453396 | erot = 2.53079336098227 | epot = -21.5456931883614 | etot = -16.9713293728452 253000 ekin = 1.63287738205387 | erot = 3.20992823373492 | epot = -21.5622010587548 | etot = -16.719395442966 254000 ekin = 2.31269246359595 | erot = 3.10766702207071 | epot = -21.5505863172024 | etot = -16.1302268315358 255000 ekin = 2.50767926641465 | erot = 2.76631276495167 | epot = -21.5288449153183 | etot = -16.254852883952 256000 ekin = 1.97163698305487 | erot = 2.61682132599931 | epot = -21.5273539828767 | etot = -16.9388956738225 257000 ekin = 2.21091422886157 | erot = 3.2624387389365 | epot = -21.5385504601779 | etot = -16.0651974923798 258000 ekin = 2.0351730783025 | erot = 1.84693461512361 | epot = -21.6544556001779 | etot = -17.7723479067518 259000 ekin = 2.85718947138204 | erot = 2.78701165242275 | epot = -21.7587237542941 | etot = -16.1145226304893 260000 ekin = 2.90387286634678 | erot = 2.18817434737477 | epot = -21.8080383126913 | etot = -16.7159910989698 261000 ekin = 2.76190440948559 | erot = 2.33968169215532 | epot = -21.8592909726424 | etot = -16.7577048710015 262000 ekin = 3.50919242681178 | erot = 1.76925994550144 | epot = -21.8779228441577 | etot = -16.5994704718445 263000 ekin = 3.07696270254058 | erot = 2.41477320555763 | epot = -21.8078566004281 | etot = -16.3161206923299 264000 ekin = 2.26633389925754 | erot = 2.04161743361595 | epot = -21.8372928128571 | etot = -17.5293414799836 265000 ekin = 1.95747124461577 | erot = 2.5081300879884 | epot = -21.8490876266416 | etot = -17.3834862940375 266000 ekin = 2.34517905801099 | erot = 3.31486209922478 | epot = -21.8287737874741 | etot = -16.1687326302383 267000 ekin = 1.74030193361906 | erot = 2.23366459528059 | epot = -21.699850097441 | etot = -17.7258835685413 268000 ekin = 2.04858677018814 | erot = 3.28744422098426 | epot = -21.6459408923623 | etot = -16.3099099011899 269000 ekin = 1.93146929709294 | erot = 2.79280735598121 | epot = -21.549773802712 | etot = -16.8254971496378 270000 ekin = 2.19788894271016 | erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276585 271000 ekin = 2.21923220579694 | erot = 3.10768708967444 | epot = -21.2197121954353 | etot = -15.8927928999639 272000 ekin = 2.54992061853163 | erot = 2.29721880581853 | epot = -21.0816515756819 | etot = -16.2345121513317 273000 ekin = 1.914618407838 | erot = 2.01420401968473 | epot = -21.0503637141725 | etot = -17.1215412866498 274000 ekin = 1.89671513770876 | erot = 2.24334386161735 | epot = -21.0967103438301 | etot = -16.9566513445039 275000 ekin = 1.78930707116537 | erot = 3.09754687865994 | epot = -21.1385700371941 | etot = -16.2517160873688 276000 ekin = 3.37110328153971 | erot = 2.41957324257529 | epot = -21.0908388312033 | etot = -15.3001623070883 277000 ekin = 2.38921825148496 | erot = 1.50604988822737 | epot = -21.034620883997 | etot = -17.1393527442847 278000 ekin = 2.51997301930638 | erot = 2.14026171776896 | epot = -21.0117379332914 | etot = -16.351503196216 279000 ekin = 1.88315206280857 | erot = 2.37342905263994 | epot = -20.9993757709145 | etot = -16.742794655466 280000 ekin = 2.33534713190787 | erot = 3.58626468287222 | epot = -20.8573252930133 | etot = -14.9357134782332 281000 ekin = 1.75252641954511 | erot = 1.7907930540809 | epot = -20.9036528826792 | etot = -17.3603334090531 282000 ekin = 2.26373977259215 | erot = 3.04032073608633 | epot = -20.8497513702237 | etot = -15.5456908615452 283000 ekin = 2.1783387139443 | erot = 2.20833158301333 | epot = -20.8002776734785 | etot = -16.4136073765209 284000 ekin = 1.9148667268656 | erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065804 285000 ekin = 3.15634443167765 | erot = 1.80033231604849 | epot = -21.0046435881196 | etot = -16.0479668403934 286000 ekin = 3.84877574957331 | erot = 1.82969969667577 | epot = -21.1628555811447 | etot = -15.4843801348956 287000 ekin = 3.60615742824732 | erot = 2.91608688151215 | epot = -21.2126952882302 | etot = -14.6904509784708 288000 ekin = 3.19613259393802 | erot = 1.67736393077137 | epot = -21.1713552834963 | etot = -16.297858758787 289000 ekin = 2.45584885114799 | erot = 2.77781979747336 | epot = -21.1669115721543 | etot = -15.9332429235329 290000 ekin = 2.74570408981357 | erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173 291000 ekin = 2.10295274468233 | erot = 2.37092484671539 | epot = -21.2419107014544 | etot = -16.7680331100567 292000 ekin = 2.36118713930732 | erot = 2.05558127949017 | epot = -21.3137361602548 | etot = -16.8969677414573 293000 ekin = 2.2786196308825 | erot = 2.35874555054765 | epot = -21.4302415460533 | etot = -16.7928763646231 294000 ekin = 2.93315982813019 | erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817399 295000 ekin = 2.66360761710434 | erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098 296000 ekin = 2.18767827164471 | erot = 2.90589885547353 | epot = -21.7355037190159 | etot = -16.6419265918977 297000 ekin = 2.15987738107365 | erot = 3.29819575592636 | epot = -21.7177655658756 | etot = -16.2596924288756 298000 ekin = 2.92956976611296 | erot = 2.36377210613469 | epot = -21.6748271071566 | etot = -16.3814852349089 299000 ekin = 3.19167138064488 | erot = 2.23480811780853 | epot = -21.8042612344918 | etot = -16.3777817360384 300000 ekin = 3.3133572846982 | erot = 1.38932157247169 | epot = -21.8799906137235 | etot = -17.1773117565536 301000 ekin = 2.39061971962408 | erot = 3.30110260608963 | epot = -21.8919200817915 | etot = -16.2001977560778 302000 ekin = 2.954460706029 | erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368 303000 ekin = 2.44700205353933 | erot = 2.60676303242282 | epot = -21.8414046718167 | etot = -16.7876395858546 304000 ekin = 2.23578509140697 | erot = 2.68770420047938 | epot = -21.7680601199659 | etot = -16.8445708280796 305000 ekin = 2.35505207220215 | erot = 2.3823003115585 | epot = -21.7344089784493 | etot = -16.9970565946887 306000 ekin = 1.91790567526689 | erot = 2.90107494003232 | epot = -21.7170004822351 | etot = -16.8980198669359 307000 ekin = 2.48241777758708 | erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642 308000 ekin = 2.77531620706104 | erot = 2.63103510715158 | epot = -21.6349123878086 | etot = -16.2285610735959 309000 ekin = 2.30440955942791 | erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615 310000 ekin = 2.50879527040005 | erot = 3.21338829421535 | epot = -21.6043932917725 | etot = -15.8822097271571 311000 ekin = 2.31939145866558 | erot = 3.03649241514151 | epot = -21.6247503351754 | etot = -16.2688664613683 312000 ekin = 1.78383134659847 | erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699 313000 ekin = 1.6465994694839 | erot = 2.08133087588833 | epot = -21.4920309735611 | etot = -17.7641006281889 314000 ekin = 2.2552391830868 | erot = 2.55077633299239 | epot = -21.5103692936944 | etot = -16.7043537776152 315000 ekin = 2.5352734391515 | erot = 2.13089997124613 | epot = -21.5923709217299 | etot = -16.9261975113323 316000 ekin = 1.99944427781285 | erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243 317000 ekin = 2.11848744585804 | erot = 2.01459693810075 | epot = -21.5948976630665 | etot = -17.4618132791077 318000 ekin = 2.29013024301854 | erot = 1.92405818620914 | epot = -21.5643695946921 | etot = -17.3501811654644 319000 ekin = 1.97314693278018 | erot = 1.67996578959134 | epot = -21.4554808400841 | etot = -17.8023681177126 320000 ekin = 2.45681719546631 | erot = 3.07835144499744 | epot = -21.3924125538101 | etot = -15.8572439133463 321000 ekin = 1.85729238455498 | erot = 2.67083565671245 | epot = -21.433818829251 | etot = -16.9056907879836 322000 ekin = 1.96132292396412 | erot = 3.36792274118279 | epot = -21.3663490830085 | etot = -16.0371034178616 323000 ekin = 1.94437285233567 | erot = 2.09558156605687 | epot = -21.4151250968679 | etot = -17.3751706784754 324000 ekin = 2.229181524904 | erot = 2.4674418745061 | epot = -21.532385908563 | etot = -16.8357625091529 325000 ekin = 2.74582842770392 | erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422 326000 ekin = 1.91124551133375 | erot = 1.93084217743114 | epot = -21.7077957426602 | etot = -17.8657080538953 327000 ekin = 3.05627483509655 | erot = 1.67325209460963 | epot = -21.7948818019128 | etot = -17.0653548722066 328000 ekin = 2.73933273476856 | erot = 1.92380912803777 | epot = -21.8364014823586 | etot = -17.1732596195523 329000 ekin = 2.95907896099514 | erot = 3.15654168356681 | epot = -21.898199971646 | etot = -15.7825793270841 330000 ekin = 2.90795110595274 | erot = 2.01765890034968 | epot = -21.9037795505258 | etot = -16.9781695442234 331000 ekin = 2.27446048340228 | erot = 2.03754878634056 | epot = -21.8760842049291 | etot = -17.5640749351863 332000 ekin = 2.43262938612094 | erot = 3.19219171897213 | epot = -21.9305186945662 | etot = -16.3056975894732 333000 ekin = 2.47357651298171 | erot = 2.70061045814697 | epot = -22.0416691323271 | etot = -16.8674821611985 334000 ekin = 2.38171387374892 | erot = 3.00424927873366 | epot = -22.0746318522988 | etot = -16.6886686998162 335000 ekin = 2.10465470910016 | erot = 3.57382014016833 | epot = -22.1175420615632 | etot = -16.4390672122947 336000 ekin = 2.61374577374183 | erot = 2.13386927281299 | epot = -22.08988251196 | etot = -17.3422674654052 337000 ekin = 2.72124526751511 | erot = 2.74800480481403 | epot = -22.0768537131621 | etot = -16.607603640833 338000 ekin = 1.83524121485421 | erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403194 339000 ekin = 1.54928432997334 | erot = 2.49812246084905 | epot = -22.202239883467 | etot = -18.1548330926446 340000 ekin = 1.44405714940632 | erot = 4.0451327092417 | epot = -22.1149458734013 | etot = -16.6257560147533 341000 ekin = 1.67447392575555 | erot = 2.77749751745982 | epot = -22.0760831546714 | etot = -17.624111711456 342000 ekin = 1.9825676117275 | erot = 2.71655566521084 | epot = -22.1563522566984 | etot = -17.45722897976 343000 ekin = 2.68213676683887 | erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208 344000 ekin = 1.77905771753907 | erot = 2.19153667254074 | epot = -22.2907212723871 | etot = -18.3201268823073 345000 ekin = 1.5460499615042 | erot = 1.85960255696712 | epot = -22.3447003428977 | etot = -18.9390478244264 346000 ekin = 1.71554664484034 | erot = 1.79880968736714 | epot = -22.3117022609055 | etot = -18.797345928698 347000 ekin = 1.38672912049481 | erot = 2.61484473767931 | epot = -22.332503239512 | etot = -18.3309293813379 348000 ekin = 2.15015924850684 | erot = 2.86300326453563 | epot = -22.3337312775957 | etot = -17.3205687645532 349000 ekin = 1.83066085453602 | erot = 1.9844132649487 | epot = -22.3967822584585 | etot = -18.5817081389738 350000 ekin = 1.83318738252649 | erot = 2.56907029661254 | epot = -22.4577827539416 | etot = -18.0555250748026 351000 ekin = 1.72790505260219 | erot = 2.87456274671834 | epot = -22.5159555107051 | etot = -17.9134877113846 352000 ekin = 2.80786740016944 | erot = 2.08750448125769 | epot = -22.6549834386892 | etot = -17.7596115572621 353000 ekin = 3.5492801472091 | erot = 1.42584537334883 | epot = -22.6849212734238 | etot = -17.7097957528659 354000 ekin = 3.49129244374804 | erot = 2.25156548638802 | epot = -22.604182620693 | etot = -16.861324690557 355000 ekin = 2.06248783371663 | erot = 2.92733565233054 | epot = -22.5494488364627 | etot = -17.5596253504155 356000 ekin = 2.13415426306312 | erot = 3.32668319049641 | epot = -22.6122425286523 | etot = -17.1514050750927 357000 ekin = 2.75897049849731 | erot = 2.51843165594436 | epot = -22.6042888591885 | etot = -17.3268867047468 358000 ekin = 2.51778220496547 | erot = 2.28374144764325 | epot = -22.5654155469984 | etot = -17.7638918943897 359000 ekin = 3.2037278512604 | erot = 2.5552016027623 | epot = -22.6749569097326 | etot = -16.91602745571 360000 ekin = 2.52669169359923 | erot = 1.97563796824025 | epot = -22.7314557612254 | etot = -18.229126099386 361000 ekin = 2.60424632123629 | erot = 2.51068088850826 | epot = -22.7715023743751 | etot = -17.6565751646306 362000 ekin = 2.43350156723209 | erot = 3.84566788758402 | epot = -22.7352151098034 | etot = -16.4560456549873 363000 ekin = 2.91069717970492 | erot = 1.99710098714122 | epot = -22.6302259934474 | etot = -17.7224278266013 364000 ekin = 2.2553832868325 | erot = 1.87832387363455 | epot = -22.5083625296191 | etot = -18.374655369152 365000 ekin = 2.04575884197224 | erot = 2.797742068412 | epot = -22.332262738426 | etot = -17.4887618280417 366000 ekin = 2.26894187965217 | erot = 1.94379382552235 | epot = -22.2788727984906 | etot = -18.0661370933161 367000 ekin = 2.82509630766737 | erot = 2.50361468767084 | epot = -22.3209381619452 | etot = -16.992227166607 368000 ekin = 2.81542036602322 | erot = 2.18733627644489 | epot = -22.4297259451244 | etot = -17.4269693026563 369000 ekin = 2.30426035796382 | erot = 2.85653411706989 | epot = -22.4923286665588 | etot = -17.3315341915251 370000 ekin = 2.67871033327547 | erot = 2.11464921695177 | epot = -22.578069860797 | etot = -17.7847103105697 371000 ekin = 2.19281044135007 | erot = 3.60165960664287 | epot = -22.6424730832337 | etot = -16.8480030352407 372000 ekin = 1.77481259468411 | erot = 3.406547444381 | epot = -22.7147683829008 | etot = -17.5334083438357 373000 ekin = 2.15551547517191 | erot = 2.7877825236183 | epot = -22.7559497214321 | etot = -17.8126517226419 374000 ekin = 2.71938368055486 | erot = 3.58127823243842 | epot = -22.9084433694729 | etot = -16.6077814564796 375000 ekin = 2.42759321485976 | erot = 2.9742127178716 | epot = -22.9740378563778 | etot = -17.5722319236464 376000 ekin = 3.39126830110572 | erot = 3.24733797625004 | epot = -22.9874015798135 | etot = -16.3487953024578 377000 ekin = 3.20966733323472 | erot = 2.65934060364476 | epot = -22.9452111216365 | etot = -17.076203184757 378000 ekin = 1.56095946168131 | erot = 2.66159033944991 | epot = -22.9575870308253 | etot = -18.7350372296941 379000 ekin = 1.9498568748538 | erot = 2.54085216255828 | epot = -22.9834751642939 | etot = -18.4927661268818 380000 ekin = 2.65820438237073 | erot = 2.88045867212573 | epot = -22.9984703542083 | etot = -17.4598072997118 381000 ekin = 2.97084599252829 | erot = 2.18892549461574 | epot = -23.0341895570111 | etot = -17.8744180698671 382000 ekin = 2.61355176942653 | erot = 2.02938704043227 | epot = -23.00841197151 | etot = -18.3654731616512 383000 ekin = 2.03830671072154 | erot = 2.50516194855525 | epot = -23.0393965606452 | etot = -18.4959279013684 384000 ekin = 2.1060608733416 | erot = 2.2184025045895 | epot = -23.0602182522593 | etot = -18.7357548743282 385000 ekin = 1.89114918519107 | erot = 1.63701051320103 | epot = -23.0834434146806 | etot = -19.5552837162885 386000 ekin = 1.55124380123707 | erot = 1.36147797265396 | epot = -23.1300518396949 | etot = -20.2173300658039 387000 ekin = 2.19627825752355 | erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147287 388000 ekin = 1.96387084539616 | erot = 1.95852585326804 | epot = -23.0327752892415 | etot = -19.1103785905773 389000 ekin = 2.50801560941705 | erot = 2.32519825784836 | epot = -23.0011464671235 | etot = -18.1679325998581 390000 ekin = 2.03596866068489 | erot = 1.88295618907177 | epot = -22.8810338311575 | etot = -18.9621089814009 391000 ekin = 1.8098591016452 | erot = 2.39622167162874 | epot = -22.81955664632 | etot = -18.613475873046 392000 ekin = 2.17725370142733 | erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756 393000 ekin = 2.14224634181997 | erot = 3.17242974303658 | epot = -22.8435025538357 | etot = -17.5288264689792 394000 ekin = 1.97769550804367 | erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201 395000 ekin = 2.03687268736298 | erot = 2.49567469731651 | epot = -22.8892034986303 | etot = -18.3566561139508 396000 ekin = 2.16189109047463 | erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523 397000 ekin = 2.41744222422408 | erot = 1.65310699287476 | epot = -23.0900453292844 | etot = -19.0194961121856 398000 ekin = 3.58905654436294 | erot = 2.51930256503331 | epot = -23.2070733343384 | etot = -17.0987142249422 399000 ekin = 2.65051654249497 | erot = 1.78138450529865 | epot = -23.3040478764215 | etot = -18.8721468286279 400000 ekin = 2.49402752614129 | erot = 2.10290777432183 | epot = -23.3608759462318 | etot = -18.7639406457687 401000 ekin = 2.04176177605462 | erot = 2.154995213856 | epot = -23.4039603394011 | etot = -19.2072033494905 402000 ekin = 2.44505875861459 | erot = 2.11318097973378 | epot = -23.3975262709888 | etot = -18.8392865326404 403000 ekin = 2.54858079745147 | erot = 2.81138206601919 | epot = -23.476064698677 | etot = -18.1161018352063 404000 ekin = 2.21063952462117 | erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492 405000 ekin = 2.47328118101332 | erot = 2.40933750599425 | epot = -23.5927917139469 | etot = -18.7101730269393 406000 ekin = 2.24891173527799 | erot = 2.23777884116047 | epot = -23.6086191890417 | etot = -19.1219286126032 407000 ekin = 2.0107940045037 | erot = 2.78642832526904 | epot = -23.5246032469978 | etot = -18.727380917225 408000 ekin = 2.59464051790823 | erot = 2.59123578102097 | epot = -23.4198302602656 | etot = -18.2339539613364 409000 ekin = 2.37170880608734 | erot = 2.26136902851213 | epot = -23.317258193724 | etot = -18.6841803591245 410000 ekin = 1.99754661347185 | erot = 1.95523998485755 | epot = -23.2950402043273 | etot = -19.3422536059979 411000 ekin = 1.8693657058423 | erot = 2.63899492681176 | epot = -23.2490367633041 | etot = -18.74067613065 412000 ekin = 1.98214047746227 | erot = 2.68315820775202 | epot = -23.1987357483281 | etot = -18.5334370631139 413000 ekin = 2.39078873487373 | erot = 2.65589562872907 | epot = -23.1435198518627 | etot = -18.0968354882599 414000 ekin = 2.40821090859775 | erot = 1.75574324408225 | epot = -23.0725048141377 | etot = -18.9085506614577 415000 ekin = 2.74601981183015 | erot = 2.43675176686816 | epot = -23.1211711904486 | etot = -17.9383996117503 416000 ekin = 2.08828454200993 | erot = 2.76783506526218 | epot = -23.1383119239965 | etot = -18.2821923167244 417000 ekin = 2.01455344430628 | erot = 1.95306265456051 | epot = -23.1433633505287 | etot = -19.1757472516619 418000 ekin = 2.42716528853985 | erot = 2.57642821145486 | epot = -23.127531797131 | etot = -18.1239382971363 419000 ekin = 3.04095103685797 | erot = 2.58427576972734 | epot = -23.0602279332617 | etot = -17.4350011266764 420000 ekin = 2.6360746280152 | erot = 2.44478111019393 | epot = -22.982092315172 | etot = -17.9012365769629 421000 ekin = 2.53019765722915 | erot = 1.78389585255477 | epot = -22.9707435541329 | etot = -18.6566500443489 422000 ekin = 2.72457425772367 | erot = 1.67768634886349 | epot = -22.9542997027495 | etot = -18.5520390961623 423000 ekin = 2.11402997037893 | erot = 2.55034580375608 | epot = -22.8263851956497 | etot = -18.1620094215147 424000 ekin = 1.8895880210325 | erot = 2.31332431343561 | epot = -22.772666888172 | etot = -18.5697545537039 425000 ekin = 2.3595116370971 | erot = 1.95762380637298 | epot = -22.7752082759346 | etot = -18.4580728324645 426000 ekin = 2.23706657164627 | erot = 2.60016134755148 | epot = -22.7844114251539 | etot = -17.9471835059562 427000 ekin = 1.88801598248841 | erot = 2.12415782350886 | epot = -22.9416586386639 | etot = -18.9294848326666 428000 ekin = 1.92849031333042 | erot = 2.44097902588716 | epot = -23.0611368174399 | etot = -18.6916674782223 429000 ekin = 1.70536802258415 | erot = 2.14916257389792 | epot = -23.0556586745393 | etot = -19.2011280780572 430000 ekin = 2.30226095973205 | erot = 2.14689932813604 | epot = -23.0606502516208 | etot = -18.6114899637527 431000 ekin = 2.45988288454318 | erot = 2.42278380298657 | epot = -23.0729777223881 | etot = -18.1903110348583 432000 ekin = 2.80869332724974 | erot = 2.19954129490925 | epot = -23.0939746542044 | etot = -18.0857400320454 433000 ekin = 2.21130556188282 | erot = 1.62882156110628 | epot = -23.1534080352157 | etot = -19.3132809122266 434000 ekin = 2.60574953870752 | erot = 2.36088790768803 | epot = -23.1901717047879 | etot = -18.2235342583923 435000 ekin = 2.30377529593091 | erot = 2.53917715731259 | epot = -23.1716983948432 | etot = -18.3287459415997 436000 ekin = 2.42707603554825 | erot = 2.75234181061924 | epot = -23.2197996577197 | etot = -18.0403818115522 437000 ekin = 1.65090540276074 | erot = 3.25345231298367 | epot = -23.2216366145388 | etot = -18.3172788987944 438000 ekin = 1.56145302974407 | erot = 2.60950810563796 | epot = -23.1303770792279 | etot = -18.9594159438458 439000 ekin = 2.30955439722234 | erot = 1.94011743371103 | epot = -23.1353170794497 | etot = -18.8856452485163 440000 ekin = 2.53037674867674 | erot = 3.0652704286103 | epot = -23.196858945292 | etot = -17.601211768005 441000 ekin = 2.80107707952534 | erot = 2.53664155736544 | epot = -23.1712373428919 | etot = -17.8335187060011 442000 ekin = 2.92536323090713 | erot = 2.88384500930016 | epot = -23.1123001627208 | etot = -17.3030919225135 443000 ekin = 1.96543935969482 | erot = 1.753449631552 | epot = -23.0380529084378 | etot = -19.3191639171909 444000 ekin = 2.00309477401363 | erot = 2.23897509587738 | epot = -22.9472103119533 | etot = -18.7051404420623 445000 ekin = 2.20302071819722 | erot = 2.06928381371827 | epot = -22.7775434364172 | etot = -18.5052389045017 446000 ekin = 2.43487889302299 | erot = 2.37751556007799 | epot = -22.6838190597697 | etot = -17.8714246066687 447000 ekin = 2.2620819636031 | erot = 2.41400188145198 | epot = -22.7082516636546 | etot = -18.0321678185995 448000 ekin = 2.16184472791984 | erot = 1.93539407204278 | epot = -22.8144859493263 | etot = -18.7172471493637 449000 ekin = 2.21107967973114 | erot = 2.34659682978741 | epot = -22.9059503054159 | etot = -18.3482737958974 450000 ekin = 2.7467774000444 | erot = 1.97222921372039 | epot = -22.8607559267161 | etot = -18.1417493129513 451000 ekin = 2.2050889378155 | erot = 2.13042736119386 | epot = -22.8862608894796 | etot = -18.5507445904703 452000 ekin = 2.52760608607095 | erot = 2.340068156366 | epot = -22.9138111972133 | etot = -18.0461369547764 453000 ekin = 2.23448825172916 | erot = 1.77834418215733 | epot = -22.8879238301791 | etot = -18.8750913962927 454000 ekin = 2.4343851915949 | erot = 2.59700848533281 | epot = -22.8184361849036 | etot = -17.7870425079759 455000 ekin = 2.04195793930991 | erot = 2.7963904374768 | epot = -22.6032980500354 | etot = -17.7649496732487 456000 ekin = 2.00799933710202 | erot = 2.53653815407519 | epot = -22.4355596266522 | etot = -17.891022135475 457000 ekin = 2.60426208759883 | erot = 2.46609612876191 | epot = -22.3409120082078 | etot = -17.270553791847 458000 ekin = 2.01368468059038 | erot = 1.99613816245311 | epot = -22.2549400327206 | etot = -18.2451171896771 459000 ekin = 1.73688781588865 | erot = 2.48572034306893 | epot = -22.2282088298767 | etot = -18.0056006709191 460000 ekin = 1.91682575775988 | erot = 2.08308677023945 | epot = -22.2211874714416 | etot = -18.2212749434423 461000 ekin = 1.54933673126938 | erot = 1.29454502815254 | epot = -22.1945151049368 | etot = -19.3506333455149 462000 ekin = 2.44160489340629 | erot = 1.34721473707675 | epot = -22.2846713076971 | etot = -18.495851677214 463000 ekin = 2.63165365707667 | erot = 2.0814376012804 | epot = -22.4004513395625 | etot = -17.6873600812054 464000 ekin = 2.67929276186416 | erot = 3.7256379306109 | epot = -22.5200042545289 | etot = -16.1150735620538 465000 ekin = 1.94880111369479 | erot = 2.23148844819349 | epot = -22.685554296329 | etot = -18.5052647344407 466000 ekin = 2.13853049638891 | erot = 2.95056624305957 | epot = -22.7822881705531 | etot = -17.6931914311047 467000 ekin = 2.46452767169615 | erot = 2.1077848077008 | epot = -22.9485753844866 | etot = -18.3762629050897 468000 ekin = 1.98589158006998 | erot = 1.62816092182055 | epot = -23.0180008829524 | etot = -19.4039483810619 469000 ekin = 2.498810820967 | erot = 2.63615462725918 | epot = -23.0547833968841 | etot = -17.9198179486579 470000 ekin = 2.91491361681313 | erot = 3.19115611298995 | epot = -23.0448741101699 | etot = -16.9388043803669 471000 ekin = 2.37554627514204 | erot = 1.71739792236247 | epot = -22.9932329645513 | etot = -18.9002887670468 472000 ekin = 2.18486807923518 | erot = 2.00687069908098 | epot = -22.9563182572702 | etot = -18.764579478954 473000 ekin = 2.36185345820899 | erot = 2.86259041401025 | epot = -22.9161024426125 | etot = -17.6916585703933 474000 ekin = 2.17077693495272 | erot = 2.59376596740918 | epot = -22.7894018760353 | etot = -18.0248589736733 475000 ekin = 2.37844153079293 | erot = 2.01112751381906 | epot = -22.6793191497969 | etot = -18.2897501051849 476000 ekin = 2.08763676439641 | erot = 2.59647624455221 | epot = -22.6700039875052 | etot = -17.9858909785566 477000 ekin = 2.52249432714936 | erot = 3.55251934739865 | epot = -22.6424099194917 | etot = -16.5673962449437 478000 ekin = 2.40424947791157 | erot = 2.73239117258611 | epot = -22.544776325228 | etot = -17.4081356747303 479000 ekin = 1.27637524434413 | erot = 2.99749792697945 | epot = -22.4994949498981 | etot = -18.2256217785745 480000 ekin = 1.81374950293817 | erot = 2.14389317135941 | epot = -22.4678405170785 | etot = -18.5101978427809 481000 ekin = 2.394967741862 | erot = 3.1829944182452 | epot = -22.4930736763178 | etot = -16.9151115162106 482000 ekin = 3.21051763720184 | erot = 2.40962326270834 | epot = -22.4479376181304 | etot = -16.8277967182202 483000 ekin = 3.06081116762377 | erot = 2.49856996934407 | epot = -22.4288948733282 | etot = -16.8695137363604 484000 ekin = 2.7452293328759 | erot = 2.530126299931 | epot = -22.4837563329191 | etot = -17.2084007001122 485000 ekin = 3.33103095180521 | erot = 2.42091818181916 | epot = -22.4922555047182 | etot = -16.7403063710938 486000 ekin = 1.99323479363108 | erot = 1.76127718142275 | epot = -22.5432098594132 | etot = -18.7886978843593 487000 ekin = 2.64825718911653 | erot = 2.50204426232019 | epot = -22.6407366935242 | etot = -17.4904352420874 488000 ekin = 1.7638589171947 | erot = 2.642665551735 | epot = -22.6990728058786 | etot = -18.2925483369489 489000 ekin = 2.10357630534276 | erot = 2.95613916443127 | epot = -22.7877124402073 | etot = -17.7279969704332 490000 ekin = 2.33515649128314 | erot = 2.32995416999057 | epot = -22.7920703811403 | etot = -18.1269597198666 491000 ekin = 2.48752587426647 | erot = 2.58310949760555 | epot = -22.7834811495388 | etot = -17.7128457776668 492000 ekin = 3.29820665204488 | erot = 2.18682924183923 | epot = -22.7674519489923 | etot = -17.2824160551082 493000 ekin = 3.40238156707505 | erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047453 494000 ekin = 3.59348050162499 | erot = 2.23182460532058 | epot = -22.7081682295491 | etot = -16.8828631226035 495000 ekin = 2.52030309238562 | erot = 2.16229430067424 | epot = -22.6973031832711 | etot = -18.0147057902113 496000 ekin = 1.96100991422337 | erot = 3.58581695215168 | epot = -22.7342002900883 | etot = -17.1873734237132 497000 ekin = 2.2228647925968 | erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095049 498000 ekin = 1.71033952564695 | erot = 2.41331591511584 | epot = -22.7131621100868 | etot = -18.589506669324 499000 ekin = 2.41919864300729 | erot = 2.82349519531823 | epot = -22.7304918052927 | etot = -17.4877979669671 500000 ekin = 2.76271068346558 | erot = 2.22796445937144 | epot = -22.810945568044 | etot = -17.820270425207 501000 ekin = 2.97642553987186 | erot = 1.97769778889399 | epot = -22.8306304048616 | etot = -17.8765070760957 502000 ekin = 2.96175345860855 | erot = 1.80859086419487 | epot = -22.8525538190094 | etot = -18.082209496206 503000 ekin = 2.51126831088417 | erot = 2.88572311841925 | epot = -22.8673362278446 | etot = -17.4703447985412 504000 ekin = 2.84611165351303 | erot = 2.67626783872457 | epot = -22.7848919576011 | etot = -17.2625124653635 505000 ekin = 2.96124584448914 | erot = 2.59100575301934 | epot = -22.8251284225259 | etot = -17.2728768250174 506000 ekin = 2.19858217910528 | erot = 1.97142936872075 | epot = -22.8530995461461 | etot = -18.6830879983201 507000 ekin = 2.27398115142402 | erot = 2.68837996151516 | epot = -22.8141163798141 | etot = -17.8517552668749 508000 ekin = 2.64439339973837 | erot = 2.0475646786945 | epot = -22.8146247157346 | etot = -18.1226666373017 509000 ekin = 2.96023637315629 | erot = 2.90549934754532 | epot = -22.8719625385966 | etot = -17.006226817895 510000 ekin = 2.26067558634545 | erot = 2.8086491851952 | epot = -22.9774448292236 | etot = -17.9081200576829 511000 ekin = 2.88512738978599 | erot = 2.15263877534436 | epot = -23.086672848248 | etot = -18.0489066831176 512000 ekin = 2.17783748155516 | erot = 2.31389139764187 | epot = -23.1520181882638 | etot = -18.6602893090668 513000 ekin = 1.69717952556151 | erot = 2.88265468656802 | epot = -23.1640284548406 | etot = -18.5841942427111 514000 ekin = 1.72432024724117 | erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185 515000 ekin = 2.00525337522086 | erot = 1.80102864435033 | epot = -23.1548763180746 | etot = -19.3485942985034 516000 ekin = 3.04706172157038 | erot = 1.54171785431327 | epot = -23.1202751246552 | etot = -18.5314955487716 517000 ekin = 2.47323892251936 | erot = 2.10799615007355 | epot = -23.0942246440307 | etot = -18.5129895714378 518000 ekin = 2.03556879740597 | erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.469107598949 519000 ekin = 1.59255614728459 | erot = 1.63520468579905 | epot = -22.9787913166931 | etot = -19.7510304836094 520000 ekin = 2.17210761761845 | erot = 1.89753667353918 | epot = -22.9877149955356 | etot = -18.918070704378 521000 ekin = 1.98466680078867 | erot = 2.09219045542651 | epot = -23.0348541858322 | etot = -18.9579969296171 522000 ekin = 2.72098469914433 | erot = 2.19565658619461 | epot = -23.1001210576502 | etot = -18.1834797723112 523000 ekin = 2.26033454380754 | erot = 1.67112114369623 | epot = -23.1475509854345 | etot = -19.2160952979307 524000 ekin = 2.34603831546138 | erot = 2.10546610119491 | epot = -23.1746761633772 | etot = -18.723171746721 525000 ekin = 2.13671314300235 | erot = 2.07172081705865 | epot = -23.241177743004 | etot = -19.032743782943 526000 ekin = 2.50849953901566 | erot = 2.27662230434506 | epot = -23.3179050583979 | etot = -18.5327832150372 527000 ekin = 3.04322527932213 | erot = 1.81280570832388 | epot = -23.3977373118239 | etot = -18.5417063241779 528000 ekin = 2.572303182379 | erot = 2.54386055260816 | epot = -23.4208428708383 | etot = -18.3046791358511 529000 ekin = 2.39361269633634 | erot = 1.91637577362226 | epot = -23.3966015599491 | etot = -19.0866130899905 530000 ekin = 3.3562937907424 | erot = 3.4168381587646 | epot = -23.2977853851851 | etot = -16.5246534356781 531000 ekin = 2.52741741752381 | erot = 2.34075342407641 | epot = -23.1721175623278 | etot = -18.3039467207276 532000 ekin = 2.78397051305127 | erot = 1.78575123294094 | epot = -23.2171711834401 | etot = -18.6474494374478 533000 ekin = 2.27408274334043 | erot = 2.01427501035042 | epot = -23.2885684059727 | etot = -19.0002106522818 534000 ekin = 2.54998010491125 | erot = 2.01645453645072 | epot = -23.340767920006 | etot = -18.7743332786441 535000 ekin = 2.49595662250557 | erot = 2.09586427439366 | epot = -23.3878755759449 | etot = -18.7960546790457 536000 ekin = 2.47717157546008 | erot = 1.92116873587363 | epot = -23.3847675210096 | etot = -18.9864272096758 537000 ekin = 1.75235621440218 | erot = 2.11852052216091 | epot = -23.4590860280326 | etot = -19.5882092914695 538000 ekin = 2.19317209186627 | erot = 2.75191518419657 | epot = -23.5517834707225 | etot = -18.6066961946597 539000 ekin = 2.16135327665112 | erot = 2.25935011393787 | epot = -23.5718250119029 | etot = -19.1511216213139 540000 ekin = 2.35701554620646 | erot = 1.6449529057333 | epot = -23.5490867129451 | etot = -19.5471182610053 541000 ekin = 2.61451212811978 | erot = 2.52550284426681 | epot = -23.5334576350385 | etot = -18.3934426626519 542000 ekin = 2.78909215024063 | erot = 2.09346850400965 | epot = -23.5754619290989 | etot = -18.6929012748486 543000 ekin = 2.77024528778678 | erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907 544000 ekin = 2.15807529188369 | erot = 1.50139575300257 | epot = -23.4530822422947 | etot = -19.7936111974084 545000 ekin = 1.72860204886328 | erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057 546000 ekin = 2.38494138419347 | erot = 1.87772638427254 | epot = -23.4950389557032 | etot = -19.2323711872372 547000 ekin = 2.44871634556834 | erot = 2.44464466893214 | epot = -23.544915775382 | etot = -18.6515547608815 548000 ekin = 2.36962922994878 | erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692 549000 ekin = 2.57958168249613 | erot = 2.04930779813673 | epot = -23.5565149978684 | etot = -18.9276255172355 550000 ekin = 1.9793136647427 | erot = 1.85207468704396 | epot = -23.5614067919063 | etot = -19.7300184401196 551000 ekin = 2.41217743270811 | erot = 2.03489368862993 | epot = -23.5115216908382 | etot = -19.0644505695002 552000 ekin = 2.6621149390197 | erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507392 553000 ekin = 1.76359346131444 | erot = 2.63019210822712 | epot = -23.1435570943958 | etot = -18.7497715248543 554000 ekin = 2.29840754300073 | erot = 2.34424452982824 | epot = -23.1114395278817 | etot = -18.4687874550528 555000 ekin = 3.29672420152566 | erot = 1.64146930698359 | epot = -23.0891292168918 | etot = -18.1509357083826 556000 ekin = 2.92076699655596 | erot = 2.59602967895818 | epot = -23.0268314200473 | etot = -17.5100347445331 557000 ekin = 2.90322014804994 | erot = 3.16052668894917 | epot = -23.0146480567182 | etot = -16.9509012197191 558000 ekin = 2.78018761002223 | erot = 2.59826947006757 | epot = -22.7877399275349 | etot = -17.4092828474451 559000 ekin = 2.48661596771863 | erot = 3.22596665511861 | epot = -22.8226574327834 | etot = -17.1100748099462 560000 ekin = 2.34942852601698 | erot = 2.32773162877397 | epot = -22.8255608134696 | etot = -18.1484006586787 561000 ekin = 2.0520192544917 | erot = 2.90306975046937 | epot = -22.848851605114 | etot = -17.8937626001529 562000 ekin = 2.18821919117372 | erot = 3.66499439159819 | epot = -22.7618817506902 | etot = -16.9086681679183 563000 ekin = 3.11505518852414 | erot = 2.28057725990562 | epot = -22.7914306402871 | etot = -17.3957981918573 564000 ekin = 2.45343120006931 | erot = 2.36321638506708 | epot = -22.75807077839 | etot = -17.9414231932536 565000 ekin = 2.7783583550222 | erot = 2.07073547186411 | epot = -22.7486053888412 | etot = -17.8995115619549 566000 ekin = 2.43655641927934 | erot = 2.19832280178868 | epot = -22.7227654505167 | etot = -18.0878862294486 567000 ekin = 2.71233133108495 | erot = 2.01281091173406 | epot = -22.8839744455115 | etot = -18.1588322026925 568000 ekin = 3.12450796157709 | erot = 1.93520150351058 | epot = -22.9625972279254 | etot = -17.9028877628378 569000 ekin = 3.72714267701978 | erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.188650206865 570000 ekin = 2.68808623045676 | erot = 2.36042122391806 | epot = -22.9989590266921 | etot = -17.9504515723173 571000 ekin = 1.97223467321357 | erot = 2.85558181274649 | epot = -22.9369001315648 | etot = -18.1090836456048 572000 ekin = 2.41820497321229 | erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846183 573000 ekin = 1.76702714285012 | erot = 2.31739567602695 | epot = -22.9768902017483 | etot = -18.8924673828712 574000 ekin = 2.0874025921411 | erot = 2.59288012722137 | epot = -23.0518321557917 | etot = -18.3715494364293 575000 ekin = 2.34020490338786 | erot = 2.78500973557003 | epot = -23.106579446946 | etot = -17.9813648079881 576000 ekin = 2.15506609467458 | erot = 3.30452875380292 | epot = -23.1521162771299 | etot = -17.6925214286524 577000 ekin = 2.45698150895878 | erot = 2.31876672704205 | epot = -23.1781917242716 | etot = -18.4024434882707 578000 ekin = 2.59353106592521 | erot = 2.33790294336518 | epot = -23.2101395643707 | etot = -18.2787055550803 579000 ekin = 2.58102015460711 | erot = 1.71748063175119 | epot = -23.1865014452815 | etot = -18.8880006589232 580000 ekin = 2.30361750578347 | erot = 2.87410564379617 | epot = -23.2045008793077 | etot = -18.0267777297281 581000 ekin = 2.45915247103344 | erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947 582000 ekin = 2.33801590725494 | erot = 3.19256035650614 | epot = -23.2501410058056 | etot = -17.7195647420445 583000 ekin = 1.95982078382855 | erot = 2.8194405158621 | epot = -23.4085593869414 | etot = -18.6292980872508 584000 ekin = 2.00358327245437 | erot = 1.71267270263011 | epot = -23.4960310960901 | etot = -19.7797751210056 585000 ekin = 2.28859150562676 | erot = 2.06309046911261 | epot = -23.5306230166998 | etot = -19.1789410419605 586000 ekin = 2.21858454582016 | erot = 1.97776854350185 | epot = -23.4873397268817 | etot = -19.2909866375596 587000 ekin = 3.70065233550663 | erot = 1.82187748311298 | epot = -23.4652388428899 | etot = -17.9427090242703 588000 ekin = 3.49447328534893 | erot = 2.31981981591506 | epot = -23.3985567739262 | etot = -17.5842636726622 589000 ekin = 2.66144502802388 | erot = 3.02756546370717 | epot = -23.2783756079917 | etot = -17.5893651162607 590000 ekin = 1.52141257336428 | erot = 2.09874614600561 | epot = -23.1290158071881 | etot = -19.5088570878182 591000 ekin = 1.82897193042273 | erot = 1.75592223095376 | epot = -23.0622736076074 | etot = -19.4773794462309 592000 ekin = 2.49491276892191 | erot = 2.54829881978519 | epot = -23.054885494985 | etot = -18.0116739062779 593000 ekin = 2.36845716276159 | erot = 1.78503341410575 | epot = -23.0052643101941 | etot = -18.8517737333267 594000 ekin = 2.07907010887474 | erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989 595000 ekin = 2.62736231723873 | erot = 2.0397582574453 | epot = -22.9495489717352 | etot = -18.2824283970512 596000 ekin = 2.58985967531624 | erot = 2.12449830164849 | epot = -22.9908505579803 | etot = -18.2764925810155 597000 ekin = 3.02540042664855 | erot = 3.14256707367048 | epot = -22.9740991012936 | etot = -16.8061316009746 598000 ekin = 3.44397104083287 | erot = 2.86057908398566 | epot = -23.0035411551227 | etot = -16.6989910303042 599000 ekin = 2.13932500926497 | erot = 3.49187029024977 | epot = -22.9657391359988 | etot = -17.334543836484 600000 ekin = 2.19758597945325 | erot = 2.49610822362375 | epot = -22.9452235009931 | etot = -18.2515292979161 601000 ekin = 2.80918982916751 | erot = 2.81768433603376 | epot = -22.8970508934525 | etot = -17.2701767282513 602000 ekin = 2.30031523379462 | erot = 2.40907304500535 | epot = -22.8523950981498 | etot = -18.1430068193498 603000 ekin = 1.9133550139642 | erot = 1.99518053980754 | epot = -22.7884152302357 | etot = -18.879879676464 604000 ekin = 2.59767150954919 | erot = 3.14351403383689 | epot = -22.7430641975849 | etot = -17.0018786541988 605000 ekin = 2.63203298717972 | erot = 2.07906613894388 | epot = -22.7307949909782 | etot = -18.0196958648546 606000 ekin = 2.94678399289781 | erot = 2.03982213630798 | epot = -22.6555302524726 | etot = -17.6689241232668 607000 ekin = 2.85272606479019 | erot = 2.3669346725768 | epot = -22.6318548820143 | etot = -17.4121941446474 608000 ekin = 3.6642968125636 | erot = 2.46706737589233 | epot = -22.5724662590778 | etot = -16.4411020706218 609000 ekin = 2.69343886620625 | erot = 2.25873504143678 | epot = -22.6007364465804 | etot = -17.6485625389374 610000 ekin = 2.99904616523658 | erot = 2.13621966615343 | epot = -22.5973658485054 | etot = -17.4621000171154 611000 ekin = 3.86832985948943 | erot = 2.1209664457764 | epot = -22.5702925425382 | etot = -16.5809962372724 612000 ekin = 2.88515301824618 | erot = 2.45910554524355 | epot = -22.4848584522585 | etot = -17.1405998887688 613000 ekin = 2.9367425327116 | erot = 2.14436169371534 | epot = -22.465526703267 | etot = -17.38442247684 614000 ekin = 2.79116462876301 | erot = 2.024409539648 | epot = -22.5207406301148 | etot = -17.7051664617038 615000 ekin = 2.29338048298908 | erot = 2.38828872470981 | epot = -22.6082782403584 | etot = -17.9266090326595 616000 ekin = 1.78195169789474 | erot = 2.45334803626967 | epot = -22.6887534547644 | etot = -18.4534537206 617000 ekin = 2.57505808534158 | erot = 2.55345758187856 | epot = -22.7014638394959 | etot = -17.5729481722758 618000 ekin = 2.29561379442387 | erot = 2.68043259355499 | epot = -22.629958627306 | etot = -17.6539122393272 619000 ekin = 1.94323313590202 | erot = 2.00964911157701 | epot = -22.5681911047399 | etot = -18.6153088572609 620000 ekin = 2.92263589097657 | erot = 2.15657756066214 | epot = -22.6264664894927 | etot = -17.547253037854 621000 ekin = 2.90437881656455 | erot = 1.70649555848315 | epot = -22.6654194475729 | etot = -18.0545450725253 622000 ekin = 2.03426149564846 | erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718 623000 ekin = 1.98348786592097 | erot = 3.08484972830225 | epot = -22.6234743341759 | etot = -17.5551367399527 624000 ekin = 2.08463083558978 | erot = 2.64004606903046 | epot = -22.6266529328942 | etot = -17.901976028274 625000 ekin = 2.52963490334089 | erot = 2.37033264022622 | epot = -22.6750436783155 | etot = -17.7750761347484 626000 ekin = 2.73147680333727 | erot = 2.07051651598002 | epot = -22.7272383647964 | etot = -17.9252450454791 627000 ekin = 2.23447399123207 | erot = 2.35288557052271 | epot = -22.7136740507756 | etot = -18.1263144890208 628000 ekin = 2.28933754695898 | erot = 2.29676268895052 | epot = -22.6176528573237 | etot = -18.0315526214142 629000 ekin = 2.5355466362136 | erot = 1.9208254303353 | epot = -22.5693331526924 | etot = -18.1129610861435 630000 ekin = 3.11700824717166 | erot = 2.51611049765933 | epot = -22.5144695759915 | etot = -16.8813508311605 631000 ekin = 2.38844807455605 | erot = 3.31601650504462 | epot = -22.5190998334878 | etot = -16.8146352538871 632000 ekin = 2.59939587493746 | erot = 2.51496212358954 | epot = -22.4711049664696 | etot = -17.3567469679426 633000 ekin = 2.45338619933597 | erot = 1.89874016257143 | epot = -22.4394257686937 | etot = -18.0872994067863 634000 ekin = 2.23819111967046 | erot = 1.98305652730465 | epot = -22.3433365860708 | etot = -18.1220889390957 635000 ekin = 2.22438000857701 | erot = 1.95893208021228 | epot = -22.2877959440852 | etot = -18.1044838552959 636000 ekin = 2.26938644192167 | erot = 2.77816773779857 | epot = -22.304696935737 | etot = -17.2571427560168 637000 ekin = 1.97799147515644 | erot = 2.59610837639354 | epot = -22.3353238115757 | etot = -17.7612239600257 638000 ekin = 2.54901279963355 | erot = 3.14232301833368 | epot = -22.3113570318406 | etot = -16.6200212138734 639000 ekin = 2.38194254982011 | erot = 2.49468098011846 | epot = -22.2696251856513 | etot = -17.3930016557128 640000 ekin = 2.07438054408915 | erot = 2.20336226777045 | epot = -22.1673693230787 | etot = -17.8896265112191 641000 ekin = 2.49150296422893 | erot = 3.53882164550032 | epot = -22.0473233874349 | etot = -16.0169987777057 642000 ekin = 3.37964058409635 | erot = 2.18458831029804 | epot = -21.9324522713975 | etot = -16.3682233770031 643000 ekin = 2.80862431007863 | erot = 2.40815089193717 | epot = -21.8726014240441 | etot = -16.6558262220283 644000 ekin = 2.952235016065 | erot = 1.92776262379329 | epot = -21.8260574231829 | etot = -16.9460597833247 645000 ekin = 4.10488984334312 | erot = 1.89062109330211 | epot = -21.7981661301139 | etot = -15.8026551934687 646000 ekin = 2.50234872105284 | erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720376 647000 ekin = 2.52267281239589 | erot = 2.19481558810103 | epot = -21.7438885460027 | etot = -17.0264001455058 648000 ekin = 2.99344241657583 | erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538 649000 ekin = 2.55027365085817 | erot = 3.20350991793737 | epot = -21.7192481424448 | etot = -15.9654645736493 650000 ekin = 3.75163896052814 | erot = 2.44189212282279 | epot = -21.6756681314986 | etot = -15.4821370481477 651000 ekin = 3.29740056237165 | erot = 2.36780448747273 | epot = -21.5372361691657 | etot = -15.8720311193214 652000 ekin = 2.54645886055823 | erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733131 653000 ekin = 2.88682688109756 | erot = 2.53633970608343 | epot = -21.4696471597398 | etot = -16.0464805725588 654000 ekin = 2.28614085804932 | erot = 2.12026601708473 | epot = -21.5642684321318 | etot = -17.1578615569977 655000 ekin = 2.20709609517086 | erot = 2.10729950549552 | epot = -21.5349466292622 | etot = -17.2205510285958 656000 ekin = 2.40310876229412 | erot = 2.09663823500904 | epot = -21.5631924595208 | etot = -17.0634454622177 657000 ekin = 2.78865513467509 | erot = 2.19608839827217 | epot = -21.794507747247 | etot = -16.8097642142997 658000 ekin = 3.10257138071619 | erot = 2.59154293692776 | epot = -21.9667559942099 | etot = -16.272641676566 659000 ekin = 2.88891106020275 | erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981 660000 ekin = 2.90074521854052 | erot = 1.62850743298557 | epot = -22.1003034196589 | etot = -17.5710507681328 661000 ekin = 3.26666543815737 | erot = 1.86223225384177 | epot = -22.202664217118 | etot = -17.0737665251188 662000 ekin = 3.1558491019044 | erot = 2.16868634291728 | epot = -22.3049478747804 | etot = -16.9804124299587 663000 ekin = 1.94349853674084 | erot = 2.45687952722593 | epot = -22.3908978754177 | etot = -17.990519811451 664000 ekin = 1.45445820960401 | erot = 1.37641815749116 | epot = -22.5088813854798 | etot = -19.6780050183846 665000 ekin = 1.57568561901953 | erot = 2.30379312359824 | epot = -22.5957949572926 | etot = -18.7163162146748 666000 ekin = 2.46162449261636 | erot = 1.76978614573264 | epot = -22.7431602236663 | etot = -18.5117495853173 667000 ekin = 2.82410423268351 | erot = 2.3383666365949 | epot = -22.9350563238978 | etot = -17.7725854546193 668000 ekin = 2.73717686116191 | erot = 3.18779777915034 | epot = -23.0188768131827 | etot = -17.0939021728704 669000 ekin = 3.41035672635339 | erot = 2.4547960177761 | epot = -23.0718232403885 | etot = -17.206670496259 670000 ekin = 2.54649164859505 | erot = 1.9952097916917 | epot = -23.0246775830826 | etot = -18.4829761427958 671000 ekin = 2.3802025684166 | erot = 3.00742736998539 | epot = -23.0023479116088 | etot = -17.6147179732068 672000 ekin = 3.0126952152146 | erot = 2.55297219144565 | epot = -22.9947723733501 | etot = -17.4291049666898 673000 ekin = 3.39486270740071 | erot = 2.38087002620332 | epot = -22.9033457919094 | etot = -17.1276130583054 674000 ekin = 3.13698489626098 | erot = 2.10609113054064 | epot = -22.8089270617647 | etot = -17.565851034963 675000 ekin = 2.32294130821675 | erot = 1.52858514820731 | epot = -22.6840603385672 | etot = -18.8325338821432 676000 ekin = 2.43564726401376 | erot = 2.26860623636409 | epot = -22.6133446272028 | etot = -17.9090911268249 677000 ekin = 2.75162757613842 | erot = 1.94219014743456 | epot = -22.7039380847023 | etot = -18.0101203611293 678000 ekin = 2.86321973687601 | erot = 1.66387788364136 | epot = -22.7223510604726 | etot = -18.1952534399552 679000 ekin = 2.3507920877287 | erot = 2.70386328048644 | epot = -22.7977445343494 | etot = -17.7430891661343 680000 ekin = 2.48449675729004 | erot = 2.90645575582477 | epot = -22.8559375688936 | etot = -17.4649850557788 681000 ekin = 1.91581136662334 | erot = 2.58179603882022 | epot = -22.7891325966099 | etot = -18.2915251911664 682000 ekin = 2.10466427353706 | erot = 2.69470735868805 | epot = -22.6959043279182 | etot = -17.896532695693 683000 ekin = 2.34504535409022 | erot = 2.1159203570079 | epot = -22.5718670441909 | etot = -18.1109013330928 684000 ekin = 2.87198876498959 | erot = 2.65732173958705 | epot = -22.4986977268025 | etot = -16.9693872222258 685000 ekin = 3.03375238110976 | erot = 2.18190577381517 | epot = -22.4634189289575 | etot = -17.2477607740326 686000 ekin = 2.46248931777657 | erot = 2.43025710170918 | epot = -22.4079029677658 | etot = -17.5151565482801 687000 ekin = 2.74662486817896 | erot = 1.79609152562409 | epot = -22.3360381567114 | etot = -17.7933217629083 688000 ekin = 1.81703718003042 | erot = 2.06511603415634 | epot = -22.3083758541197 | etot = -18.426222639933 689000 ekin = 2.84202633430563 | erot = 1.92033962884778 | epot = -22.3752571185822 | etot = -17.6128911554288 690000 ekin = 2.07525448405017 | erot = 2.46342632176817 | epot = -22.4633535431152 | etot = -17.9246727372969 691000 ekin = 2.12558517800138 | erot = 2.52961097164 | epot = -22.483426266766 | etot = -17.8282301171246 692000 ekin = 2.86720433292881 | erot = 2.65102150657025 | epot = -22.4003374064863 | etot = -16.8821115669872 693000 ekin = 2.30143055084864 | erot = 2.5229094638336 | epot = -22.2859681228791 | etot = -17.4616281081969 694000 ekin = 2.88400701080874 | erot = 2.34320802755438 | epot = -22.2063185842819 | etot = -16.9791035459188 695000 ekin = 2.93184722112895 | erot = 2.22933507376833 | epot = -22.2348177906806 | etot = -17.0736354957833 696000 ekin = 2.63173546326796 | erot = 2.34275369570834 | epot = -22.274597219839 | etot = -17.3001080608627 697000 ekin = 1.87084079501972 | erot = 1.78050094908736 | epot = -22.2730387150935 | etot = -18.6216969709864 698000 ekin = 2.19791428580687 | erot = 2.8288358175635 | epot = -22.2819378523404 | etot = -17.2551877489701 699000 ekin = 2.34279295545267 | erot = 2.07514436344563 | epot = -22.2061425261575 | etot = -17.7882052072592 700000 ekin = 2.576803119019 | erot = 2.32167543064962 | epot = -22.1658685747825 | etot = -17.2673900251139 701000 ekin = 2.99438658075389 | erot = 1.89982533986207 | epot = -22.2191193266439 | etot = -17.3249074060279 702000 ekin = 2.68548464757459 | erot = 2.65050744453206 | epot = -22.2547415922756 | etot = -16.918749500169 703000 ekin = 2.01996957402024 | erot = 2.04032822241736 | epot = -22.3253693056515 | etot = -18.2650715092139 704000 ekin = 1.58871069317829 | erot = 1.64014270467761 | epot = -22.3617232281452 | etot = -19.1328698302893 705000 ekin = 2.3089415754982 | erot = 1.90252913035993 | epot = -22.4307958564623 | etot = -18.2193251506042 706000 ekin = 2.61729186445575 | erot = 3.21879868039103 | epot = -22.5603358780911 | etot = -16.7242453332443 707000 ekin = 2.60797107906866 | erot = 2.31455039977394 | epot = -22.7102471053997 | etot = -17.7877256265571 708000 ekin = 1.81633850341999 | erot = 2.34822575669419 | epot = -22.841408787855 | etot = -18.6768445277408 709000 ekin = 1.83541322105378 | erot = 2.51792380003796 | epot = -23.0137235815795 | etot = -18.6603865604877 710000 ekin = 2.21420583262459 | erot = 1.92378721690472 | epot = -23.1433453130908 | etot = -19.0053522635615 711000 ekin = 2.06744054454462 | erot = 2.39811709353194 | epot = -23.1532717948854 | etot = -18.6877141568089 712000 ekin = 2.17279472706345 | erot = 1.75362175342097 | epot = -23.0479262273955 | etot = -19.121509746911 713000 ekin = 2.87118830138473 | erot = 1.54943993787556 | epot = -22.8430575230906 | etot = -18.4224292838303 714000 ekin = 2.01079466743971 | erot = 1.87510988392749 | epot = -22.9212969433222 | etot = -19.035392391955 715000 ekin = 2.49921829589269 | erot = 1.91934008289237 | epot = -22.9679126658062 | etot = -18.5493542870212 716000 ekin = 2.94666510633352 | erot = 2.18714442405523 | epot = -23.0339970974289 | etot = -17.9001875670402 717000 ekin = 3.07404079722084 | erot = 2.46628262765134 | epot = -23.1869721551174 | etot = -17.6466487302452 718000 ekin = 3.47060078371108 | erot = 2.28206620506098 | epot = -23.2524492340768 | etot = -17.4997822453048 719000 ekin = 4.08343792096551 | erot = 3.10429377075216 | epot = -23.2448292181926 | etot = -16.0570975264749 720000 ekin = 2.52774819763971 | erot = 1.92867508904585 | epot = -23.1435084559681 | etot = -18.6870851692826 721000 ekin = 2.58294244811584 | erot = 2.0383053178033 | epot = -23.0601633758883 | etot = -18.4389156099691 722000 ekin = 1.94458885450861 | erot = 2.32008660802526 | epot = -22.9811929404572 | etot = -18.7165174779233 723000 ekin = 2.4199834057626 | erot = 2.12369728979368 | epot = -23.0570939793876 | etot = -18.5134132838313 724000 ekin = 1.90406371300862 | erot = 1.97533505769877 | epot = -23.1267629042383 | etot = -19.2473641335309 725000 ekin = 2.14287056473423 | erot = 2.79289687450021 | epot = -23.1695632046138 | etot = -18.2337957653793 726000 ekin = 2.26423317099721 | erot = 2.55343019202652 | epot = -23.2432909083709 | etot = -18.4256275453472 727000 ekin = 1.69816397656716 | erot = 2.64011919415554 | epot = -23.2988376893209 | etot = -18.9605545185982 728000 ekin = 2.23000862561934 | erot = 3.5852147057867 | epot = -23.3528245832468 | etot = -17.5376012518407 729000 ekin = 2.70076566380343 | erot = 1.73367306410751 | epot = -23.3971276122796 | etot = -18.9626888843686 730000 ekin = 2.54818673802759 | erot = 2.77394958410254 | epot = -23.3988686964744 | etot = -18.0767323743443 731000 ekin = 2.69782550956093 | erot = 2.04855826523075 | epot = -23.4310969813891 | etot = -18.6847132065974 732000 ekin = 2.79613002753751 | erot = 1.87867430486714 | epot = -23.4885161441653 | etot = -18.8137118117607 733000 ekin = 2.20346728125046 | erot = 2.64365594749976 | epot = -23.5261309431819 | etot = -18.6790077144316 734000 ekin = 1.69780111261444 | erot = 2.30917909560789 | epot = -23.5188046470474 | etot = -19.5118244388251 735000 ekin = 2.18402736165936 | erot = 2.72051620230872 | epot = -23.4712689506937 | etot = -18.5667253867257 736000 ekin = 2.26138696009405 | erot = 1.17083930058802 | epot = -23.4348107178754 | etot = -20.0025844571933 737000 ekin = 2.22219419044796 | erot = 3.14114682990359 | epot = -23.3869288757725 | etot = -18.0235878554209 738000 ekin = 1.75464981631085 | erot = 2.28485941478059 | epot = -23.2709893028052 | etot = -19.2314800717138 739000 ekin = 1.41806378584362 | erot = 2.1671403411282 | epot = -23.2213775300888 | etot = -19.636173403117 740000 ekin = 1.90901017596351 | erot = 2.27102763422489 | epot = -23.1829198366046 | etot = -19.0028820264162 741000 ekin = 1.9930994487751 | erot = 2.73523269523397 | epot = -23.1169670577823 | etot = -18.3886349137733 742000 ekin = 1.99876411117685 | erot = 1.89882876917752 | epot = -23.030082580085 | etot = -19.1324896997307 743000 ekin = 1.96472814667687 | erot = 2.79504722629176 | epot = -22.8990488521609 | etot = -18.1392734791923 744000 ekin = 2.02442646092311 | erot = 2.35044838626025 | epot = -22.8186526150799 | etot = -18.4437777678966 745000 ekin = 1.65344231988822 | erot = 1.87919095141019 | epot = -22.7624827109091 | etot = -19.2298494396107 746000 ekin = 2.1034668185472 | erot = 2.03078530569664 | epot = -22.743454277698 | etot = -18.6092021534541 747000 ekin = 3.06690414848489 | erot = 1.67540297869492 | epot = -22.7625979159322 | etot = -18.0202907887524 748000 ekin = 3.06965414483401 | erot = 1.86014593098646 | epot = -22.8118567150739 | etot = -17.8820566392534 749000 ekin = 2.53718696167216 | erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344 750000 ekin = 2.756573548081 | erot = 2.34953156046293 | epot = -22.9548205390759 | etot = -17.8487154305319 751000 ekin = 2.52290020835147 | erot = 2.34873763599979 | epot = -23.0238691402084 | etot = -18.1522312958572 752000 ekin = 2.47222247869325 | erot = 1.68679846444685 | epot = -22.9958559112491 | etot = -18.836834968109 753000 ekin = 2.48263277172423 | erot = 1.54669382815741 | epot = -23.0858212396418 | etot = -19.0564946397602 754000 ekin = 2.54806257410878 | erot = 2.26636466676166 | epot = -23.1896472696843 | etot = -18.3752200288138 755000 ekin = 1.53168409517921 | erot = 2.22665478278013 | epot = -23.2059118234918 | etot = -19.4475729455324 756000 ekin = 2.10751715527953 | erot = 2.40525774326678 | epot = -23.114150245375 | etot = -18.6013753468287 757000 ekin = 2.93395895491028 | erot = 2.05821177584912 | epot = -23.0783355599275 | etot = -18.0861648291681 758000 ekin = 2.38307945406233 | erot = 2.50598165375059 | epot = -22.9691152621287 | etot = -18.0800541543158 759000 ekin = 2.60292884338835 | erot = 2.36916677072546 | epot = -22.7987274767845 | etot = -17.8266318626707 760000 ekin = 3.2284318196987 | erot = 2.73822716520639 | epot = -22.6756147646272 | etot = -16.7089557797221 761000 ekin = 3.41868727786494 | erot = 1.68975765213406 | epot = -22.5638952547581 | etot = -17.4554503247591 762000 ekin = 3.43033946346107 | erot = 2.5283975140253 | epot = -22.3549032489322 | etot = -16.3961662714458 763000 ekin = 2.65773094814485 | erot = 1.8397513397556 | epot = -22.234833339183 | etot = -17.7373510512825 764000 ekin = 2.3815484472129 | erot = 2.70684992442146 | epot = -22.0890752688231 | etot = -17.0006768971887 765000 ekin = 2.23212803588897 | erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051 766000 ekin = 2.49097891886065 | erot = 1.96764603993155 | epot = -21.8443436680801 | etot = -17.3857187092879 767000 ekin = 2.34579214976749 | erot = 2.64636009163515 | epot = -21.7634962034012 | etot = -16.7713439619986 768000 ekin = 1.87671147825105 | erot = 2.05549869178485 | epot = -21.7324638416527 | etot = -17.8002536716168 769000 ekin = 3.05058687860238 | erot = 2.66104171022372 | epot = -21.6679219598699 | etot = -15.9562933710438 770000 ekin = 2.44115683640632 | erot = 1.9755493247975 | epot = -21.644882066475 | etot = -17.2281759052712 771000 ekin = 2.23687464004429 | erot = 2.5504097070879 | epot = -21.5811924169691 | etot = -16.793908069837 772000 ekin = 2.76529680592008 | erot = 1.97873499811186 | epot = -21.6543448952384 | etot = -16.9103130912064 773000 ekin = 2.14632888240094 | erot = 2.41330587525516 | epot = -21.7728828090227 | etot = -17.2132480513667 774000 ekin = 2.19848545803079 | erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856 775000 ekin = 2.52300137989083 | erot = 2.80935365273516 | epot = -22.0219985274259 | etot = -16.6896434947999 776000 ekin = 3.15842485269273 | erot = 2.47066157093646 | epot = -22.183029096161 | etot = -16.5539426725318 777000 ekin = 1.91784338934576 | erot = 1.76045300517084 | epot = -22.2259652888115 | etot = -18.5476688942949 778000 ekin = 2.93738066043323 | erot = 2.2945784249029 | epot = -22.2339481852393 | etot = -17.0019890999032 779000 ekin = 3.09847206114319 | erot = 2.0455771700605 | epot = -22.240438366259 | etot = -17.0963891350553 780000 ekin = 2.86127568397807 | erot = 3.12055135138657 | epot = -22.1865692766137 | etot = -16.2047422412491 781000 ekin = 2.36069914420785 | erot = 3.53186431088488 | epot = -22.1210563364352 | etot = -16.2284928813425 782000 ekin = 2.31592690319261 | erot = 2.85730598644035 | epot = -22.0302855151548 | etot = -16.8570526255218 783000 ekin = 1.86647729944746 | erot = 3.03450246093096 | epot = -21.8860143679489 | etot = -16.9850346075705 784000 ekin = 2.04055627573201 | erot = 2.26047908607292 | epot = -21.7534271639393 | etot = -17.4523918021343 785000 ekin = 2.02248469828703 | erot = 2.13950421850547 | epot = -21.6318967501918 | etot = -17.4699078333993 786000 ekin = 2.34211746551601 | erot = 2.34838133643264 | epot = -21.5890308210084 | etot = -16.8985320190598 787000 ekin = 2.74971447554938 | erot = 2.24123553296042 | epot = -21.5192132515563 | etot = -16.5282632430465 788000 ekin = 2.14142056672039 | erot = 2.27008574684963 | epot = -21.4982362621713 | etot = -17.0867299486013 789000 ekin = 1.98580913341303 | erot = 2.00702444041792 | epot = -21.5235331659838 | etot = -17.5306995921528 790000 ekin = 1.68578263083924 | erot = 1.43485602862152 | epot = -21.64400815936 | etot = -18.5233694998993 791000 ekin = 2.13583938840528 | erot = 2.53730095458942 | epot = -21.7916440698418 | etot = -17.1185037268471 792000 ekin = 1.71937483898028 | erot = 2.1956380421601 | epot = -21.8794946709408 | etot = -17.9644817898004 793000 ekin = 3.15868943755338 | erot = 1.94575875708421 | epot = -22.0398145404618 | etot = -16.9353663458242 794000 ekin = 2.45478602538953 | erot = 3.00825554959564 | epot = -22.0843165283013 | etot = -16.6212749533161 795000 ekin = 2.87760320917193 | erot = 3.06920266633565 | epot = -22.1595628991904 | etot = -16.2127570236828 796000 ekin = 2.29816690595058 | erot = 1.61510864654314 | epot = -22.1869705548184 | etot = -18.2736950023247 797000 ekin = 2.1901525606721 | erot = 3.65734446008351 | epot = -22.1432608090644 | etot = -16.2957637883088 798000 ekin = 2.12018787925578 | erot = 2.92822258455554 | epot = -22.1311312789224 | etot = -17.0827208151111 799000 ekin = 2.49416140154829 | erot = 2.73328283280217 | epot = -22.0825726051882 | etot = -16.8551283708377 800000 ekin = 2.18932007838552 | erot = 2.97640731559392 | epot = -21.9793621521909 | etot = -16.8136347582115 801000 ekin = 2.58827112124839 | erot = 2.7440442483726 | epot = -21.9108490336924 | etot = -16.5785336640714 802000 ekin = 3.07870342348167 | erot = 2.87961505564285 | epot = -21.822560433681 | etot = -15.8642419545565 803000 ekin = 2.2398624368064 | erot = 2.50525058807594 | epot = -21.72759408181 | etot = -16.9824810569277 804000 ekin = 2.91885860068427 | erot = 1.57889040451429 | epot = -21.6896376725624 | etot = -17.1918886673638 805000 ekin = 2.68277363980194 | erot = 3.0552786891574 | epot = -21.6710764398127 | etot = -15.9330241108533 806000 ekin = 2.77769607049014 | erot = 2.18887276909081 | epot = -21.6314833902336 | etot = -16.6649145506527 807000 ekin = 2.12673239079668 | erot = 2.86003407600807 | epot = -21.7295924017744 | etot = -16.7428259349697 808000 ekin = 1.89599614774678 | erot = 2.29237053227661 | epot = -21.7511361510417 | etot = -17.5627694710183 809000 ekin = 1.96405066221971 | erot = 1.92110393348367 | epot = -21.7075506883706 | etot = -17.8223960926672 810000 ekin = 2.01518137594275 | erot = 2.60119247286596 | epot = -21.6788385874729 | etot = -17.0624647386642 811000 ekin = 2.31084800889289 | erot = 1.75270367309064 | epot = -21.6837819033718 | etot = -17.6202302213883 812000 ekin = 2.57701031002089 | erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.798338252562 813000 ekin = 2.87706904926076 | erot = 2.35686610624156 | epot = -21.8375922236049 | etot = -16.6036570681026 814000 ekin = 2.89908405023865 | erot = 2.31423299883227 | epot = -21.8379261473901 | etot = -16.6246090983192 815000 ekin = 2.54050064212256 | erot = 2.82732568868832 | epot = -21.6068952707049 | etot = -16.239068939894 816000 ekin = 2.17040404256386 | erot = 2.53711088209171 | epot = -21.5560322071982 | etot = -16.8485172825427 817000 ekin = 1.7842696071831 | erot = 2.67810959410575 | epot = -21.8738878035325 | etot = -17.4115086022436 818000 ekin = 2.29659398017837 | erot = 2.63718862373661 | epot = -22.164277271391 | etot = -17.230494667476 819000 ekin = 2.15801167884061 | erot = 2.62095572928876 | epot = -22.1816109590115 | etot = -17.4026435508821 820000 ekin = 1.94384548213955 | erot = 2.28597987799276 | epot = -22.0986187375021 | etot = -17.8687933773698 821000 ekin = 2.10513194007576 | erot = 2.3869817556922 | epot = -22.1146754444784 | etot = -17.6225617487105 822000 ekin = 2.2481971678644 | erot = 2.15258805680876 | epot = -22.0539472940485 | etot = -17.6531620693753 823000 ekin = 2.26584952085582 | erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.2203721339359 824000 ekin = 1.65187935478514 | erot = 1.48703119037229 | epot = -22.1682955997985 | etot = -19.0293850546411 825000 ekin = 1.60213094818649 | erot = 1.98592524368393 | epot = -22.1687104063708 | etot = -18.5806542145004 826000 ekin = 1.97430720107255 | erot = 2.19175014677162 | epot = -22.1061881978654 | etot = -17.9401308500212 827000 ekin = 2.1793755983405 | erot = 2.44975419075935 | epot = -21.9704586607304 | etot = -17.3413288716305 828000 ekin = 1.90399088418587 | erot = 2.72532994798818 | epot = -21.9585923270582 | etot = -17.3292714948841 829000 ekin = 2.06478103068884 | erot = 2.96583035402589 | epot = -21.9849402038681 | etot = -16.9543288191534 830000 ekin = 1.98920675238979 | erot = 2.15331250444998 | epot = -22.0339146439702 | etot = -17.8913953871304 831000 ekin = 2.33567462674689 | erot = 2.36888807413497 | epot = -22.1271573756461 | etot = -17.4225946747642 832000 ekin = 2.01194709991921 | erot = 1.94769143293624 | epot = -22.2038482709588 | etot = -18.2442097381033 833000 ekin = 2.26025933495882 | erot = 2.16012558191462 | epot = -22.2882501045414 | etot = -17.867865187668 834000 ekin = 2.11529426445865 | erot = 1.52405523315359 | epot = -22.3075608649825 | etot = -18.6682113673703 835000 ekin = 2.89920750905511 | erot = 2.7380108175103 | epot = -22.3942491248321 | etot = -16.7570307982667 836000 ekin = 3.33069528982658 | erot = 2.42771267807862 | epot = -22.4321737300743 | etot = -16.6737657621691 837000 ekin = 2.74831774333782 | erot = 2.31991750378627 | epot = -22.4290234552872 | etot = -17.3607882081631 838000 ekin = 3.13714871682188 | erot = 3.21601751721778 | epot = -22.464238390645 | etot = -16.1110721566054 839000 ekin = 2.73358272751807 | erot = 2.60144488190506 | epot = -22.4062682687367 | etot = -17.0712406593136 840000 ekin = 2.96121930874636 | erot = 1.42725942278117 | epot = -22.3293755621293 | etot = -17.9408968306018 841000 ekin = 2.95134811170866 | erot = 2.67666861874609 | epot = -22.2936348151224 | etot = -16.6656180846676 842000 ekin = 2.15783928636402 | erot = 2.30287195796691 | epot = -22.2978011147172 | etot = -17.8370898703863 843000 ekin = 2.84565152669617 | erot = 2.05108014775139 | epot = -22.3162908719778 | etot = -17.4195591975303 844000 ekin = 2.99645803669157 | erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411736 845000 ekin = 3.20248025697125 | erot = 2.27246140825564 | epot = -22.3985708422076 | etot = -16.9236291769807 846000 ekin = 3.35773945734322 | erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887288 847000 ekin = 2.17779203733109 | erot = 2.7381758118846 | epot = -22.3524825149514 | etot = -17.4365146657357 848000 ekin = 2.51627348417144 | erot = 2.81170686694718 | epot = -22.2066307862469 | etot = -16.8786504351283 849000 ekin = 1.99679455190557 | erot = 2.5685584677309 | epot = -22.0763062134929 | etot = -17.5109531938564 850000 ekin = 2.05799123916877 | erot = 1.80888056240785 | epot = -22.0665032506705 | etot = -18.1996314490939 851000 ekin = 2.08889793767921 | erot = 1.86172181790291 | epot = -22.0629711763889 | etot = -18.1123514208068 852000 ekin = 1.68990805178902 | erot = 1.42763535981882 | epot = -22.002100112701 | etot = -18.8845567010931 853000 ekin = 1.99310886654811 | erot = 3.05226969048294 | epot = -22.0306903552277 | etot = -16.9853117981967 854000 ekin = 2.98378700534986 | erot = 2.23102745240542 | epot = -22.1115820238811 | etot = -16.8967675661258 855000 ekin = 2.17087415585277 | erot = 2.83781472268791 | epot = -22.111510639597 | etot = -17.1028217610564 856000 ekin = 2.42228475387308 | erot = 1.53328604594476 | epot = -22.0841888628208 | etot = -18.128618063003 857000 ekin = 2.50431566526893 | erot = 2.80498769176513 | epot = -21.9881235267533 | etot = -16.6788201697193 858000 ekin = 2.17333686672378 | erot = 2.8259111550717 | epot = -21.9093201368614 | etot = -16.9100721150659 859000 ekin = 2.29930070497242 | erot = 2.32417368939059 | epot = -21.8849849636103 | etot = -17.2615105692473 860000 ekin = 1.99153024057672 | erot = 1.9467463860015 | epot = -21.8998709373216 | etot = -17.9615943107434 861000 ekin = 2.69177523559624 | erot = 2.23997750036371 | epot = -21.8915522194994 | etot = -16.9597994835394 862000 ekin = 2.86117050047985 | erot = 2.41530060322761 | epot = -21.876687883023 | etot = -16.6002167793155 863000 ekin = 2.59841547044276 | erot = 3.35017050085432 | epot = -21.8162649771436 | etot = -15.8676790058466 864000 ekin = 2.92496272611018 | erot = 2.30350236144452 | epot = -21.7820358973268 | etot = -16.5535708097721 865000 ekin = 1.94718216128952 | erot = 2.16572180916633 | epot = -21.7000823492195 | etot = -17.5871783787636 866000 ekin = 1.9900612787169 | erot = 1.65011901234952 | epot = -21.6190182409267 | etot = -17.9788379498603 867000 ekin = 1.76250718110787 | erot = 3.37958608370307 | epot = -21.5401486584561 | etot = -16.3980553936451 868000 ekin = 1.845623450314 | erot = 2.78812196028613 | epot = -21.5771917352235 | etot = -16.9434463246233 869000 ekin = 2.39300849969204 | erot = 2.38301618173174 | epot = -21.6710790825578 | etot = -16.895054401134 870000 ekin = 1.91899243212541 | erot = 3.22222440717391 | epot = -21.6734733803871 | etot = -16.5322565410878 871000 ekin = 3.10255827845531 | erot = 2.95454268850897 | epot = -21.5913249106744 | etot = -15.5342239437101 872000 ekin = 2.94582883077842 | erot = 1.38261935263093 | epot = -21.4597055547832 | etot = -17.1312573713739 873000 ekin = 2.72830997927423 | erot = 2.23223699637276 | epot = -21.3657566950046 | etot = -16.4052097193576 874000 ekin = 2.41464704842014 | erot = 2.10351476791497 | epot = -21.2635161734954 | etot = -16.7453543571603 875000 ekin = 2.99468455803481 | erot = 2.72761242382523 | epot = -21.248888128938 | etot = -15.526591147078 876000 ekin = 2.13382009818493 | erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994 877000 ekin = 1.839391763993 | erot = 1.60727997722602 | epot = -21.2015948102408 | etot = -17.7549230690217 878000 ekin = 2.01267175782178 | erot = 2.73109796378376 | epot = -21.2125253160263 | etot = -16.4687555944207 879000 ekin = 1.42911941081343 | erot = 2.17371661448624 | epot = -21.1345316334464 | etot = -17.5316956081467 880000 ekin = 2.10605339224632 | erot = 2.58847517789128 | epot = -21.0787246891645 | etot = -16.3841961190269 881000 ekin = 1.54924791070118 | erot = 2.00685139154178 | epot = -21.1356465207066 | etot = -17.5795472184636 882000 ekin = 2.199643157135 | erot = 2.65509097106009 | epot = -21.2389026935677 | etot = -16.3841685653726 883000 ekin = 2.20850404171077 | erot = 2.22833605977577 | epot = -21.3067394383395 | etot = -16.8698993368529 884000 ekin = 2.76978562647275 | erot = 2.10395845939753 | epot = -21.3429618615584 | etot = -16.4692177756882 885000 ekin = 1.93339807672781 | erot = 1.77156241344965 | epot = -21.3858074096933 | etot = -17.6808469195158 886000 ekin = 2.00408769971894 | erot = 3.10736267931433 | epot = -21.3935346347812 | etot = -16.2820842557479 887000 ekin = 1.96987943750801 | erot = 2.82035886899742 | epot = -21.3967073105592 | etot = -16.6064690040538 888000 ekin = 1.91464371566412 | erot = 2.33371232948869 | epot = -21.4767119016419 | etot = -17.2283558564891 889000 ekin = 1.88227414130201 | erot = 2.45915914930409 | epot = -21.5790392436829 | etot = -17.2376059530768 890000 ekin = 1.84515176532447 | erot = 2.24992378831496 | epot = -21.6747594004542 | etot = -17.5796838468148 891000 ekin = 2.6016566869706 | erot = 2.34500453305756 | epot = -21.8016735536793 | etot = -16.8550123336512 892000 ekin = 2.71287751886859 | erot = 2.69544224573132 | epot = -21.9063749565584 | etot = -16.4980551919585 893000 ekin = 2.17862714611329 | erot = 2.98452123742221 | epot = -21.9155556335136 | etot = -16.7524072499781 894000 ekin = 2.52079948361477 | erot = 2.46355933674926 | epot = -21.9151100794549 | etot = -16.9307512590909 895000 ekin = 2.53566097944338 | erot = 2.45130454442939 | epot = -21.9477860878339 | etot = -16.9608205639611 896000 ekin = 1.84455393639213 | erot = 2.77499090684944 | epot = -21.9167554809878 | etot = -17.2972106377462 897000 ekin = 2.38519326880694 | erot = 2.019802873173 | epot = -21.8644918203992 | etot = -17.4594956784193 898000 ekin = 2.14354914407572 | erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888275 899000 ekin = 2.65485657727374 | erot = 2.32374560038191 | epot = -21.6964754705568 | etot = -16.7178732929011 900000 ekin = 2.1437154528087 | erot = 2.28119066740276 | epot = -21.6934954112434 | etot = -17.2685892910319 901000 ekin = 1.9396581494688 | erot = 1.81495571440908 | epot = -21.7369092433376 | etot = -17.9822953794597 902000 ekin = 2.60993957981555 | erot = 2.50321386623392 | epot = -21.6842517568354 | etot = -16.5710983107859 903000 ekin = 1.87484955546756 | erot = 2.17008893987963 | epot = -21.6383913984978 | etot = -17.5934529031506 904000 ekin = 1.87454064845764 | erot = 2.32484081519397 | epot = -21.5866637125315 | etot = -17.3872822488799 905000 ekin = 2.31407473814843 | erot = 2.15094868542393 | epot = -21.5154415841816 | etot = -17.0504181606092 906000 ekin = 2.49583383758853 | erot = 2.25091096848465 | epot = -21.5170853902294 | etot = -16.7703405841562 907000 ekin = 4.19798796104343 | erot = 2.50305323228071 | epot = -21.5976736513859 | etot = -14.8966324580617 908000 ekin = 3.26730891548756 | erot = 2.11222217905481 | epot = -21.7526644402475 | etot = -16.3731333457052 909000 ekin = 2.64106561110374 | erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877466 910000 ekin = 2.61805562731904 | erot = 2.90737422678698 | epot = -21.9709470207745 | etot = -16.4455171666685 911000 ekin = 2.62012718860141 | erot = 4.35318528241845 | epot = -22.0282478750366 | etot = -15.0549354040167 912000 ekin = 3.07628909273119 | erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.2811108103749 913000 ekin = 2.82956898268832 | erot = 2.17078429141201 | epot = -22.0149543706266 | etot = -17.0146010965263 914000 ekin = 2.16386655780066 | erot = 1.22303673036132 | epot = -21.9243495493208 | etot = -18.5374462611588 915000 ekin = 1.59447095066509 | erot = 2.95966391292003 | epot = -21.8264580452026 | etot = -17.2723231816175 916000 ekin = 2.58365539107524 | erot = 3.75147270955028 | epot = -21.8922962938607 | etot = -15.5571681932352 917000 ekin = 3.01643029206973 | erot = 2.88035639021002 | epot = -21.9150526568514 | etot = -16.0182659745717 918000 ekin = 2.89929776900147 | erot = 2.64137394041291 | epot = -21.9078998623094 | etot = -16.367228152895 919000 ekin = 3.20476671865013 | erot = 2.76036957969153 | epot = -21.8878055443404 | etot = -15.9226692459987 920000 ekin = 2.28949350558684 | erot = 2.38558870046817 | epot = -21.8659406759967 | etot = -17.1908584699417 921000 ekin = 2.39158312157106 | erot = 2.44959700788171 | epot = -21.8638974869224 | etot = -17.0227173574696 922000 ekin = 2.30678787768013 | erot = 2.42145678067296 | epot = -21.8218369909645 | etot = -17.0935923326114 923000 ekin = 2.49697778842282 | erot = 2.66565493744118 | epot = -21.8078634464732 | etot = -16.6452307206092 924000 ekin = 1.55676047489502 | erot = 2.97115254541009 | epot = -21.7829722234117 | etot = -17.2550592031066 925000 ekin = 1.86603413909288 | erot = 1.96274861601778 | epot = -21.7288604040748 | etot = -17.9000776489642 926000 ekin = 1.36993364395821 | erot = 2.11749584641399 | epot = -21.7083442855147 | etot = -18.2209147951426 927000 ekin = 2.55718977538496 | erot = 2.08109095048878 | epot = -21.7242353526192 | etot = -17.0859546267455 928000 ekin = 2.0974272910786 | erot = 2.73922911267238 | epot = -21.7673808868818 | etot = -16.9307244831309 929000 ekin = 1.85550591174835 | erot = 1.84990976935039 | epot = -21.8639426090856 | etot = -18.1585269279869 930000 ekin = 1.99594723517184 | erot = 2.09151231016389 | epot = -21.8461015073052 | etot = -17.7586419619695 931000 ekin = 2.45331651079282 | erot = 1.86703658018612 | epot = -21.7382799817761 | etot = -17.4179268907972 932000 ekin = 2.76909250526758 | erot = 2.34990175754267 | epot = -21.7639792890093 | etot = -16.6449850261991 933000 ekin = 3.0474736633548 | erot = 2.52740756503517 | epot = -21.6783727845496 | etot = -16.1034915561596 934000 ekin = 2.93463275640818 | erot = 2.48893095891024 | epot = -21.5784996926913 | etot = -16.1549359773729 935000 ekin = 2.77799347567549 | erot = 2.13929358412251 | epot = -21.5334239467005 | etot = -16.6161368869025 936000 ekin = 2.96529953690397 | erot = 2.07095365726712 | epot = -21.5249249864243 | etot = -16.4886717922532 937000 ekin = 3.04850537701749 | erot = 2.32432162998049 | epot = -21.4386642161072 | etot = -16.0658372091092 938000 ekin = 2.99262628505359 | erot = 2.35224559307842 | epot = -21.3457080466207 | etot = -16.0008361684887 939000 ekin = 2.61238181353702 | erot = 2.2678035683729 | epot = -21.3079422537804 | etot = -16.4277568718705 940000 ekin = 2.65930112044941 | erot = 2.75497479722395 | epot = -21.2170493356503 | etot = -15.8027734179769 941000 ekin = 2.27574261339217 | erot = 2.61419196501686 | epot = -21.1297657597672 | etot = -16.2398311813582 942000 ekin = 1.89172011891054 | erot = 2.82029488513786 | epot = -21.0410099256113 | etot = -16.3289949215629 943000 ekin = 2.47643464476757 | erot = 2.34737109151874 | epot = -21.0466687727979 | etot = -16.2228630365116 944000 ekin = 2.13883995897326 | erot = 1.92577316206135 | epot = -21.0114219746513 | etot = -16.9468088536167 945000 ekin = 2.57768697869113 | erot = 2.21470136124071 | epot = -21.0634624131724 | etot = -16.2710740732406 946000 ekin = 2.36420709243626 | erot = 2.89647330776423 | epot = -21.088814693033 | etot = -15.8281342928325 947000 ekin = 2.07104171538468 | erot = 1.86575631327233 | epot = -21.1004860950451 | etot = -17.1636880663881 948000 ekin = 1.85532958802996 | erot = 1.36952834086551 | epot = -21.1364231315615 | etot = -17.911565202666 949000 ekin = 1.76206591178366 | erot = 2.3173732855863 | epot = -21.1463744779337 | etot = -17.0669352805637 950000 ekin = 1.72021033353108 | erot = 2.24191394295309 | epot = -21.1376324866855 | etot = -17.1755082102013 951000 ekin = 1.96140007830504 | erot = 2.32248863487758 | epot = -21.1955927656813 | etot = -16.9117040524986 952000 ekin = 2.93256201500607 | erot = 2.74550490827502 | epot = -21.234781024541 | etot = -15.5567141012599 953000 ekin = 2.95031285986316 | erot = 2.39822873263992 | epot = -21.252609183133 | etot = -15.9040675906299 954000 ekin = 3.09579074538113 | erot = 1.98159252445734 | epot = -21.1641538136741 | etot = -16.0867705438357 955000 ekin = 3.59360323486037 | erot = 2.06789679071824 | epot = -21.0522880782497 | etot = -15.3907880526711 956000 ekin = 2.97416074498495 | erot = 3.66953591785754 | epot = -20.9097603766373 | etot = -14.2660637137948 957000 ekin = 3.03140562067951 | erot = 2.6607808376071 | epot = -20.741905867784 | etot = -15.0497194094974 958000 ekin = 2.68913434704071 | erot = 2.94057112873837 | epot = -20.5488384129042 | etot = -14.9191329371251 959000 ekin = 1.93264217407773 | erot = 2.45198406257091 | epot = -20.468781161493 | etot = -16.0841549248444 960000 ekin = 1.49632279167951 | erot = 3.13346348599985 | epot = -20.4844974178568 | etot = -15.8547111401775 961000 ekin = 1.96353429663481 | erot = 2.07553358516997 | epot = -20.4805590123498 | etot = -16.441491130545 962000 ekin = 2.02830196392006 | erot = 1.88908496389356 | epot = -20.5374211599972 | etot = -16.6200342321836 963000 ekin = 1.80829526034561 | erot = 2.46258345726266 | epot = -20.5841835730968 | etot = -16.3133048554885 964000 ekin = 2.79449124937198 | erot = 2.42527551362847 | epot = -20.6238805444481 | etot = -15.4041137814477 965000 ekin = 2.53493670506137 | erot = 2.27804362684502 | epot = -20.6549300812152 | etot = -15.8419497493088 966000 ekin = 2.0920817650402 | erot = 2.27478990703181 | epot = -20.7044739042411 | etot = -16.3376022321691 967000 ekin = 1.55562260797661 | erot = 3.55543363172461 | epot = -20.739375276301 | etot = -15.6283190365998 968000 ekin = 1.93439891222236 | erot = 2.37295903815892 | epot = -20.7189229543386 | etot = -16.4115650039573 969000 ekin = 2.16199728898304 | erot = 2.4601205252494 | epot = -20.6747113173024 | etot = -16.05259350307 970000 ekin = 1.84926216722517 | erot = 2.96951777569265 | epot = -20.601159998151 | etot = -15.7823800552332 971000 ekin = 1.93656411083027 | erot = 3.08724923997924 | epot = -20.5835250734813 | etot = -15.5597117226718 972000 ekin = 1.90452783927712 | erot = 2.58230766783159 | epot = -20.578290598021 | etot = -16.0914550909123 973000 ekin = 2.1922712122506 | erot = 2.92686386394504 | epot = -20.586817370265 | etot = -15.4676822940694 974000 ekin = 2.53094641465528 | erot = 2.69271305556799 | epot = -20.5382547781502 | etot = -15.314595307927 975000 ekin = 3.41187201669924 | erot = 2.32917219553093 | epot = -20.5109803919918 | etot = -14.7699361797616 976000 ekin = 2.88156114272554 | erot = 3.10474521611249 | epot = -20.5158119249461 | etot = -14.5295055661081 977000 ekin = 2.73962881168093 | erot = 2.50884169958543 | epot = -20.4964590298 | etot = -15.2479885185336 978000 ekin = 1.79682802545478 | erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995 979000 ekin = 1.86521389998383 | erot = 2.22151626929011 | epot = -20.4069392895634 | etot = -16.3202091202895 980000 ekin = 1.92383169177415 | erot = 1.56425965548878 | epot = -20.3533353734709 | etot = -16.8652440262079 981000 ekin = 1.5511019928294 | erot = 2.05381225133937 | epot = -20.3970890782077 | etot = -16.7921748340389 982000 ekin = 1.85559395816059 | erot = 1.96991369841494 | epot = -20.499354149896 | etot = -16.6738464933205 983000 ekin = 2.75061857015335 | erot = 1.7944840218308 | epot = -20.5241519929379 | etot = -15.9790494009537 984000 ekin = 3.65069712553538 | erot = 2.64237329124735 | epot = -20.6374699142713 | etot = -14.3443994974885 985000 ekin = 2.95637321931061 | erot = 2.18846412126771 | epot = -20.8122975273334 | etot = -15.6674601867551 986000 ekin = 2.87072902054599 | erot = 2.18810434250117 | epot = -20.9390290724606 | etot = -15.8801957094134 987000 ekin = 3.37463328642758 | erot = 2.53713666674669 | epot = -21.0098323012659 | etot = -15.0980623480916 988000 ekin = 3.45107854450337 | erot = 3.23625536313168 | epot = -21.0554260480417 | etot = -14.3680921404067 989000 ekin = 2.83591404363755 | erot = 2.20564156324815 | epot = -21.19499265416 | etot = -16.1534370472743 990000 ekin = 2.79864389348437 | erot = 1.8317842666354 | epot = -21.1880268304373 | etot = -16.5575986703175 991000 ekin = 3.14781925181036 | erot = 3.20782471808907 | epot = -21.1115234865128 | etot = -14.7558795166134 992000 ekin = 3.30033725309946 | erot = 2.62749912694386 | epot = -21.0030296251663 | etot = -15.0751932451229 993000 ekin = 3.07374297249948 | erot = 2.22697230616357 | epot = -20.9385586572609 | etot = -15.6378433785979 994000 ekin = 3.21461776403449 | erot = 2.80599707993708 | epot = -20.8790524582442 | etot = -14.8584376142727 995000 ekin = 3.25071478747346 | erot = 1.73415439498321 | epot = -20.8037804714003 | etot = -15.8189112889436 996000 ekin = 3.07999632962569 | erot = 3.18107550500821 | epot = -20.7805295335828 | etot = -14.5194576989489 997000 ekin = 2.97118118001025 | erot = 3.14046656474895 | epot = -20.7334885248756 | etot = -14.6218407801164 998000 ekin = 3.09169861594907 | erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887 999000 ekin = 2.0749813057658 | erot = 2.75045972766915 | epot = -20.6160915262949 | etot = -15.79065049286 1000000 ekin = 2.07851119592056 | erot = 2.11869313853033 | epot = -20.4539417072874 | etot = -16.2567373728365 1000000 0.092378275 -1.3359709 0.057599499 -1.1484644 -5.0252938e-05 Loop time of 41.7341 on 1 procs for 1000000 steps with 16 atoms Performance: 20702.495 tau/day, 23961.221 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.954 | 29.954 | 29.954 | 0.0 | 71.77 Bond | 1.0147 | 1.0147 | 1.0147 | 0.0 | 2.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32043 | 0.32043 | 0.32043 | 0.0 | 0.77 Output | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.00 Modify | 10.025 | 10.025 | 10.025 | 0.0 | 24.02 Other | | 0.4203 | | | 1.01 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88 ave 88 max 88 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88 Ave neighs/atom = 5.5 Ave special neighs/atom = 3.75 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* Total wall time: 0:00:41 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 index 5900f5b4b..54ec26773 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.24Mar17.duplex2.g++.4 @@ -1,1161 +1,1161 @@ LAMMPS (24 Mar 2017) variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex2 orthogonal box = (-20 -20 -20) to (20 20 20) 1 by 2 by 2 MPI processor grid reading atoms ... 16 atoms reading velocities ... 16 velocities 16 ellipsoids scanning bonds ... 2 = max bonds/atom reading bonds ... 13 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors set atom * mass 3.1575 16 settings made for mass group all type 1 4 16 atoms in group all # oxDNA bond interactions - FENE backbone bond_style oxdna/fene bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 # NVE ensemble #fix 1 all nve/dot fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.92828 ghost atom cutoff = 1.92828 binsize = 0.964142, bins = 42 42 42 5 neighbor lists, perpetual/occasional/extra = 5 0 0 (1) pair oxdna/excv, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna/stk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna/hbond, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna/xstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna/coaxstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504 3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198 4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505 5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614 9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463 11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202 12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194 13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949 14000 ekin = 1.90680463918722 | erot = 2.127459870274 | epot = -23.7545354032947 | etot = -19.7202708938335 15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 16000 ekin = 2.7510166356243 | erot = 1.18896277635345 | epot = -23.5745121257654 | etot = -19.6345327137876 17000 ekin = 2.44090826892662 | erot = 2.38166706806442 | epot = -23.5888433865641 | etot = -18.766268049573 18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 19000 ekin = 2.19378610033861 | erot = 2.45183819484608 | epot = -23.5449084745393 | etot = -18.8992841793546 20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056894 | etot = -19.6864422053173 21000 ekin = 2.27781532351243 | erot = 2.76369118136087 | epot = -23.5986545956161 | etot = -18.5571480907428 22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449208 23000 ekin = 1.99952884103097 | erot = 2.28032953163858 | epot = -23.4448504933921 | etot = -19.1649921207226 24000 ekin = 2.19993258930349 | erot = 2.97916455146846 | epot = -23.365299008021 | etot = -18.1862018672491 25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 26000 ekin = 1.99390998801618 | erot = 2.79250495479073 | epot = -23.1859723519608 | etot = -18.3995574091539 27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421 28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913 29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138 30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198 31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782 32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051 33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434 34000 ekin = 2.28023843988047 | erot = 3.11357086039976 | epot = -23.0617618407572 | etot = -17.6679525404769 35000 ekin = 2.88795920533174 | erot = 1.81662227096288 | epot = -23.1342233361349 | etot = -18.4296418598403 36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 37000 ekin = 2.22699211630433 | erot = 1.73889017332476 | epot = -23.2291614908027 | etot = -19.2632792011736 38000 ekin = 2.13593461964592 | erot = 3.07590136326317 | epot = -23.1607724763685 | etot = -17.9489364934594 39000 ekin = 2.08839393640823 | erot = 2.80471150509565 | epot = -23.1352878747759 | etot = -18.242182433272 40000 ekin = 2.94982054413846 | erot = 2.19484102372242 | epot = -23.1842229043853 | etot = -18.0395613365244 41000 ekin = 2.47855373480178 | erot = 3.46795094832273 | epot = -23.1698888629099 | etot = -17.2233841797854 42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 43000 ekin = 2.16695829201326 | erot = 2.67063324875933 | epot = -22.9841690345739 | etot = -18.1465774938013 44000 ekin = 2.3251045436594 | erot = 3.31069456451417 | epot = -22.9099977707014 | etot = -17.2741986625278 45000 ekin = 1.8593572517472 | erot = 3.48256913429863 | epot = -22.7853293556222 | etot = -17.4434029695763 46000 ekin = 2.59906260222482 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 47000 ekin = 1.9041935097682 | erot = 3.39352467596442 | epot = -22.5624536061979 | etot = -17.2647354204653 48000 ekin = 2.46191536162938 | erot = 2.50024189038396 | epot = -22.5888330081063 | etot = -17.626675756093 49000 ekin = 3.18008619674965 | erot = 2.18329398142911 | epot = -22.6110647388653 | etot = -17.2476845606865 50000 ekin = 2.92380640638808 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295055 51000 ekin = 2.86729503225236 | erot = 2.67529217516738 | epot = -22.6748886664557 | etot = -17.132301459036 52000 ekin = 2.30283827457731 | erot = 1.82645474029553 | epot = -22.6607030819086 | etot = -18.5314100670358 53000 ekin = 3.18697616339313 | erot = 1.67211265049679 | epot = -22.7158951183044 | etot = -17.8568063044145 54000 ekin = 2.63274995193146 | erot = 1.96664130685844 | epot = -22.7877787224364 | etot = -18.1883874636465 55000 ekin = 3.18311630681888 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 56000 ekin = 2.55275960671527 | erot = 3.05720384772627 | epot = -22.8187750450683 | etot = -17.2088115906267 57000 ekin = 2.43682051944963 | erot = 3.45782031837861 | epot = -22.7770565571277 | etot = -16.8824157192995 58000 ekin = 1.93888380963701 | erot = 2.51321017005842 | epot = -22.7135987564736 | etot = -18.2615047767781 59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 60000 ekin = 2.80661395039301 | erot = 2.89055248290059 | epot = -22.5801959967487 | etot = -16.8830295634551 61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677 62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319 63000 ekin = 2.65627195091608 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 64000 ekin = 2.12379240032878 | erot = 2.79203441675508 | epot = -22.3495990435982 | etot = -17.4337722265143 65000 ekin = 1.86782238979936 | erot = 2.70277079938775 | epot = -22.3710220966341 | etot = -17.800428907447 66000 ekin = 2.74983103317414 | erot = 1.93532287297328 | epot = -22.3642892005435 | etot = -17.6791352943961 67000 ekin = 2.51092055125345 | erot = 2.46618624666164 | epot = -22.3997780561407 | etot = -17.4226712582257 68000 ekin = 2.95469759114172 | erot = 1.97026833535316 | epot = -22.465077041847 | etot = -17.5401111153521 69000 ekin = 2.60179538487173 | erot = 2.27022574694886 | epot = -22.4013876082186 | etot = -17.529366476398 70000 ekin = 2.38624525335423 | erot = 2.82124637267728 | epot = -22.3329612644329 | etot = -17.1254696384013 71000 ekin = 2.62641919853461 | erot = 2.89332429923839 | epot = -22.3324946257813 | etot = -16.8127511280083 72000 ekin = 2.93199679301318 | erot = 2.83600213853038 | epot = -22.4418753486332 | etot = -16.6738764170897 73000 ekin = 2.20521324648382 | erot = 3.0506384171445 | epot = -22.5078076718832 | etot = -17.2519560082549 74000 ekin = 2.16594519672766 | erot = 2.82993872672918 | epot = -22.5187768617569 | etot = -17.5228929383001 75000 ekin = 1.52753824412461 | erot = 1.91758574309003 | epot = -22.6434864113427 | etot = -19.198362424128 76000 ekin = 1.89477517532868 | erot = 2.83145375092217 | epot = -22.7507099037207 | etot = -18.0244809774699 77000 ekin = 2.84722966394523 | erot = 3.20523918524771 | epot = -22.8263123696514 | etot = -16.7738435204585 78000 ekin = 2.44900478430451 | erot = 2.80964787966682 | epot = -22.8119237303111 | etot = -17.5532710663397 79000 ekin = 2.16549328835506 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 80000 ekin = 2.38929173610466 | erot = 2.58355997375491 | epot = -22.7453472674483 | etot = -17.7724955575887 81000 ekin = 2.74182188148999 | erot = 1.92580771183151 | epot = -22.6872721828913 | etot = -18.0196425895698 82000 ekin = 1.90254633515813 | erot = 1.70958501101745 | epot = -22.5904815431895 | etot = -18.9783501970139 83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292 84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674 85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645 86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608 87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556767 | etot = -18.3295663221553 88000 ekin = 1.7511616822056 | erot = 2.36434608342924 | epot = -22.4232555875236 | etot = -18.3077478218887 89000 ekin = 1.85498863251071 | erot = 3.29466014836527 | epot = -22.4615925106509 | etot = -17.3119437297749 90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 91000 ekin = 2.40026068010467 | erot = 3.1312454261103 | epot = -22.5445138059197 | etot = -17.0130076997047 92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756693 93000 ekin = 3.04452081584098 | erot = 3.0289315825034 | epot = -22.4857514998612 | etot = -16.4122991015169 94000 ekin = 3.21054020599498 | erot = 1.87554208928457 | epot = -22.58235617796 | etot = -17.4962738826805 95000 ekin = 3.49164555041805 | erot = 2.89107259754101 | epot = -22.651746211573 | etot = -16.2690280636139 96000 ekin = 2.8961145983777 | erot = 2.38403691628048 | epot = -22.6376886129393 | etot = -17.3575370982811 97000 ekin = 1.94001816357315 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 98000 ekin = 2.21812472183551 | erot = 3.66512951907029 | epot = -22.5400207863669 | etot = -16.6567665454611 99000 ekin = 1.96304801418099 | erot = 2.78092002528644 | epot = -22.4500077741119 | etot = -17.7060397346444 100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.3806285021859 | etot = -17.9382918965629 101000 ekin = 2.13576431486591 | erot = 2.39189697670582 | epot = -22.3671198416411 | etot = -17.8394585500694 102000 ekin = 1.54265458925823 | erot = 2.31301627489861 | epot = -22.3596033820568 | etot = -18.5039325179 103000 ekin = 1.6493299781162 | erot = 2.82700146777614 | epot = -22.4044472055819 | etot = -17.9281157596895 104000 ekin = 1.88425130865015 | erot = 3.36695629589132 | epot = -22.4614117565727 | etot = -17.2102041520312 105000 ekin = 2.0873628063424 | erot = 1.99902589912497 | epot = -22.4857870795246 | etot = -18.3993983740572 106000 ekin = 2.85192200005481 | erot = 1.96124421177818 | epot = -22.4885148263279 | etot = -17.6753486144949 107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 108000 ekin = 2.43341212242248 | erot = 1.7101452395327 | epot = -22.4750159709763 | etot = -18.3314586090212 109000 ekin = 2.3240302459673 | erot = 2.92730273400661 | epot = -22.4544447404649 | etot = -17.203111760491 110000 ekin = 2.75939007795593 | erot = 2.3726124845783 | epot = -22.4066316113363 | etot = -17.2746290488021 111000 ekin = 2.30202775259985 | erot = 2.09098171366697 | epot = -22.340628179725 | etot = -17.9476187134581 112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 113000 ekin = 2.802868120203 | erot = 1.68317583122193 | epot = -22.1739192926257 | etot = -17.6878753412008 114000 ekin = 3.41134331362353 | erot = 2.66279011393036 | epot = -22.2993892060878 | etot = -16.2252557785339 115000 ekin = 3.04096848543598 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 116000 ekin = 3.18249263106367 | erot = 3.21872780579631 | epot = -22.3766120310369 | etot = -15.975391594177 117000 ekin = 3.04033644338918 | erot = 2.4163277414929 | epot = -22.3406101341932 | etot = -16.8839459493111 118000 ekin = 3.2297663279461 | erot = 1.46870208555873 | epot = -22.262910646297 | etot = -17.5644422327922 119000 ekin = 2.35815331598994 | erot = 3.07464675916892 | epot = -22.21629705762 | etot = -16.7834969824611 120000 ekin = 1.93901604028919 | erot = 2.21087803685818 | epot = -22.1596747789505 | etot = -18.0097807018031 121000 ekin = 1.94791988346889 | erot = 3.06697908719322 | epot = -22.1473490758084 | etot = -17.1324501051462 122000 ekin = 1.69642311218451 | erot = 1.71065948591522 | epot = -22.235021693017 | etot = -18.8279390949172 123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 124000 ekin = 2.74229806685692 | erot = 1.94346011848795 | epot = -22.3376426377462 | etot = -17.6518844524013 125000 ekin = 2.77628031613761 | erot = 1.95737420539167 | epot = -22.3561899601979 | etot = -17.6225354386686 126000 ekin = 2.05898577806786 | erot = 1.47493157618749 | epot = -22.3918669376121 | etot = -18.8579495833568 127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304 128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694 129000 ekin = 2.51771860981078 | erot = 2.38745668871875 | epot = -22.3622404512641 | etot = -17.4570651527346 130000 ekin = 1.60778116741171 | erot = 2.81983062254802 | epot = -22.3043401463426 | etot = -17.8767283563829 131000 ekin = 2.27966529707091 | erot = 2.29465997580789 | epot = -22.1860056729234 | etot = -17.6116804000446 132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829512 | etot = -16.8070866223112 133000 ekin = 2.00184520718143 | erot = 2.13597622566089 | epot = -22.0860804435183 | etot = -17.948259010676 134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 135000 ekin = 1.7899169229158 | erot = 2.40585579784188 | epot = -22.0564792277569 | etot = -17.8607065069992 136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751455 | etot = -18.2917007283573 137000 ekin = 2.36475220491125 | erot = 1.93075105476848 | epot = -22.101884847306 | etot = -17.8063815876262 138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.158920719349 | etot = -17.6201603494125 139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145625 | etot = -16.84128897909 140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794807 | etot = -17.1453633662653 141000 ekin = 1.8939664036255 | erot = 3.12730191483887 | epot = -22.6943708703895 | etot = -17.6731025519251 142000 ekin = 2.48698722341786 | erot = 2.50204475841097 | epot = -22.8022645411412 | etot = -17.8132325593124 143000 ekin = 2.39031114354901 | erot = 2.72027514737474 | epot = -22.7789363640121 | etot = -17.6683500730884 144000 ekin = 1.93009742932803 | erot = 2.68112648713777 | epot = -22.6600942975092 | etot = -18.0488703810434 145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640413 146000 ekin = 2.4125202126428 | erot = 2.0856902293417 | epot = -22.560764077018 | etot = -18.0625536350335 147000 ekin = 1.44642974398304 | erot = 1.86921415702345 | epot = -22.4437745695725 | etot = -19.128130668566 148000 ekin = 1.94224767107089 | erot = 2.57935525538892 | epot = -22.4110987100046 | etot = -17.8894957835448 149000 ekin = 2.03195649040454 | erot = 3.31786202502786 | epot = -22.312227106758 | etot = -16.9624085913256 150000 ekin = 2.47792894576431 | erot = 2.68612874200302 | epot = -22.1392843642772 | etot = -16.9752266765099 151000 ekin = 2.75692645092955 | erot = 1.88122565848133 | epot = -21.9329416416722 | etot = -17.2947895322613 152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.745072490984 | etot = -17.1885317140438 153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 154000 ekin = 2.31433640945477 | erot = 2.19304386678896 | epot = -21.5946356595636 | etot = -17.0872553833199 155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409436 | etot = -17.0728095421339 156000 ekin = 2.69151609119638 | erot = 2.25048211983205 | epot = -21.7610571974251 | etot = -16.8190589863966 157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797742 | etot = -15.1756869604107 158000 ekin = 2.88173407476086 | erot = 2.69702262693026 | epot = -21.8854957137509 | etot = -16.3067390120597 159000 ekin = 3.15173323195919 | erot = 2.61743473710129 | epot = -21.8245251626835 | etot = -16.055357193623 160000 ekin = 2.54983562435716 | erot = 3.26037467643908 | epot = -21.8527884226329 | etot = -16.0425781218366 161000 ekin = 2.47569624391789 | erot = 2.44418416527208 | epot = -21.7973550812186 | etot = -16.8774746720287 162000 ekin = 2.9422872213738 | erot = 2.59784970938383 | epot = -21.7813251561028 | etot = -16.2411882253452 163000 ekin = 3.25812805712343 | erot = 2.2523933100784 | epot = -21.820089307521 | etot = -16.3095679403192 164000 ekin = 3.52786799143084 | erot = 2.22392713421413 | epot = -21.7646946348872 | etot = -16.0128995092422 165000 ekin = 2.47839548873417 | erot = 2.58744140761171 | epot = -21.679095294504 | etot = -16.6132583981582 166000 ekin = 2.14435847552791 | erot = 3.04732688845808 | epot = -21.6219995979976 | etot = -16.4303142340116 167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 168000 ekin = 1.74464407802389 | erot = 2.78052653338967 | epot = -21.4288999288374 | etot = -16.9037293174239 169000 ekin = 1.80689129093329 | erot = 2.46391033708927 | epot = -21.4128285618694 | etot = -17.1420269338468 170000 ekin = 1.6949814594151 | erot = 2.88911238881154 | epot = -21.4319269866203 | etot = -16.8478331383937 171000 ekin = 2.15326316196645 | erot = 1.61346547801869 | epot = -21.2861470779283 | etot = -17.5194184379432 172000 ekin = 1.67904916339532 | erot = 2.36509147316375 | epot = -21.1250864759441 | etot = -17.080945839385 173000 ekin = 2.05349972960735 | erot = 2.1886466510775 | epot = -21.0744450592631 | etot = -16.8322986785782 174000 ekin = 2.49402795941962 | erot = 3.10392317000879 | epot = -20.9332609664624 | etot = -15.335309837034 175000 ekin = 2.60611029063986 | erot = 2.90993176119182 | epot = -20.8533230180668 | etot = -15.3372809662352 176000 ekin = 2.14535974511637 | erot = 2.67710511021539 | epot = -20.8508037764829 | etot = -16.0283389211511 177000 ekin = 2.82654664242577 | erot = 2.80647819657321 | epot = -20.9303681620826 | etot = -15.2973433230836 178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 179000 ekin = 2.33834827123178 | erot = 2.84870047825869 | epot = -21.1082901606943 | etot = -15.9212414112039 180000 ekin = 2.39362550925045 | erot = 2.94575326168227 | epot = -21.1089731290028 | etot = -15.7695943580701 181000 ekin = 2.78703231260152 | erot = 3.29998898392537 | epot = -21.0761138110654 | etot = -14.9890925145385 182000 ekin = 3.02338391239199 | erot = 2.32533107462881 | epot = -21.0444377426861 | etot = -15.6957227556653 183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 184000 ekin = 2.56448211253962 | erot = 2.77267067014066 | epot = -20.6657911214549 | etot = -15.3286383387746 185000 ekin = 2.16427057092672 | erot = 1.95880146934286 | epot = -20.5647658775173 | etot = -16.4416938372477 186000 ekin = 2.06536030915311 | erot = 3.14593463137772 | epot = -20.4537584304771 | etot = -15.2424634899463 187000 ekin = 2.43846121057803 | erot = 1.93593042270703 | epot = -20.4775765627296 | etot = -16.1031849294445 188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 189000 ekin = 1.67206333515898 | erot = 3.05807378739729 | epot = -20.6184572736204 | etot = -15.8883201510642 190000 ekin = 1.96995062226968 | erot = 2.94301967439401 | epot = -20.6150380630742 | etot = -15.7020677664105 191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708367 192000 ekin = 3.58105122568799 | erot = 2.89866835149675 | epot = -20.555036456006 | etot = -14.0753168788213 193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 194000 ekin = 2.65963556416735 | erot = 2.28486501061268 | epot = -20.4488832942326 | etot = -15.5043827194526 195000 ekin = 1.85289053427901 | erot = 2.65318671222087 | epot = -20.3816844231208 | etot = -15.8756071766209 196000 ekin = 2.28257181147918 | erot = 2.31175601065462 | epot = -20.4051132325268 | etot = -15.810785410393 197000 ekin = 2.49770460330585 | erot = 2.55587879440511 | epot = -20.4716020539923 | etot = -15.4180186562814 198000 ekin = 2.01700960777427 | erot = 1.51922008609382 | epot = -20.4907970823156 | etot = -16.9545673884475 199000 ekin = 1.50027537520987 | erot = 2.19604462463446 | epot = -20.5138434458212 | etot = -16.8175234459769 200000 ekin = 1.64850512926723 | erot = 2.4596633548257 | epot = -20.4934420686449 | etot = -16.385273584552 201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 202000 ekin = 2.3089517547524 | erot = 2.5565329388766 | epot = -20.6262537118088 | etot = -15.7607690181798 203000 ekin = 1.64768887888551 | erot = 2.11556417528285 | epot = -20.6617888215465 | etot = -16.8985357673782 204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556682 | etot = -16.7035380860975 205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806698 206000 ekin = 2.56613069661945 | erot = 2.21624244224461 | epot = -21.0621833598182 | etot = -16.2798102209542 207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430867 | etot = -15.2672180660384 208000 ekin = 2.54208934028226 | erot = 2.22605232144502 | epot = -21.3476404533667 | etot = -16.5794987916394 209000 ekin = 3.84151461096732 | erot = 2.16534559513903 | epot = -21.4932373455843 | etot = -15.486377139478 210000 ekin = 3.06873591712904 | erot = 2.24760815652574 | epot = -21.6427793540355 | etot = -16.3264352803807 211000 ekin = 1.64176280869923 | erot = 2.17721976802011 | epot = -21.8130439048272 | etot = -17.9940613281078 212000 ekin = 2.5985934050661 | erot = 2.41520703335869 | epot = -21.9964648294563 | etot = -16.9826643910315 213000 ekin = 2.51136104390039 | erot = 1.99503544560738 | epot = -22.161492842604 | etot = -17.6550963530962 214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 215000 ekin = 2.53408528186206 | erot = 1.84963848601798 | epot = -22.1148567901871 | etot = -17.7311330223071 216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469 217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455 218000 ekin = 2.43936294263937 | erot = 2.41974828067303 | epot = -22.2447049583244 | etot = -17.385593735012 219000 ekin = 2.30221269367205 | erot = 2.65120674162376 | epot = -22.2807164841742 | etot = -17.3272970488784 220000 ekin = 1.70065256620687 | erot = 2.34758543213915 | epot = -22.2809933538228 | etot = -18.2327553554768 221000 ekin = 2.09298237125575 | erot = 2.47886481595909 | epot = -22.267957001012 | etot = -17.6961098137972 222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659 223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791 224000 ekin = 2.59583657132575 | erot = 2.93869915115497 | epot = -22.1425986650605 | etot = -16.6080629425798 225000 ekin = 3.29351563254165 | erot = 2.8433953581414 | epot = -22.12757310355 | etot = -15.9906621128669 226000 ekin = 3.03135339447922 | erot = 2.08293143143602 | epot = -22.15283624886 | etot = -17.0385514229448 227000 ekin = 2.50176282992082 | erot = 3.15084128846395 | epot = -22.2250438959744 | etot = -16.5724397775897 228000 ekin = 2.32013498351673 | erot = 2.67554406359438 | epot = -22.3177515383563 | etot = -17.3220724912452 229000 ekin = 2.89545450975319 | erot = 2.90735055857068 | epot = -22.4361496683348 | etot = -16.6333446000109 230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 231000 ekin = 2.0778632375453 | erot = 3.10673973696435 | epot = -22.5896609633152 | etot = -17.4050579888055 232000 ekin = 2.1202374109541 | erot = 1.98747810033066 | epot = -22.5738924334392 | etot = -18.4661769221544 233000 ekin = 2.33571877855589 | erot = 2.83585090202738 | epot = -22.5402065195541 | etot = -17.3686368389708 234000 ekin = 2.10578223747154 | erot = 2.07381218733636 | epot = -22.5507693150833 | etot = -18.3711748902754 235000 ekin = 2.44321041214394 | erot = 2.80846352304319 | epot = -22.5606929563186 | etot = -17.3090190211315 236000 ekin = 2.93630791731799 | erot = 3.0631591853173 | epot = -22.4860653874721 | etot = -16.4865982848369 237000 ekin = 3.21264879506079 | erot = 3.268665084783 | epot = -22.3683553437861 | etot = -15.8870414639424 238000 ekin = 2.46595539123277 | erot = 2.32502019506661 | epot = -22.3144456769666 | etot = -17.5234700906672 239000 ekin = 2.10325864915823 | erot = 2.47631139904043 | epot = -22.3011392921811 | etot = -17.7215692439824 240000 ekin = 1.77270999777839 | erot = 2.60141429112665 | epot = -22.2344206081543 | etot = -17.8602963192493 241000 ekin = 1.94952922244078 | erot = 1.39715216866764 | epot = -22.2207225048761 | etot = -18.8740411137677 242000 ekin = 3.05687991591411 | erot = 2.00862394928707 | epot = -22.2213200390944 | etot = -17.1558161738932 243000 ekin = 2.86735711945299 | erot = 1.79948118674679 | epot = -22.2697610280427 | etot = -17.6029227218429 244000 ekin = 2.00525854269389 | erot = 2.36445341214555 | epot = -22.2726788994494 | etot = -17.90296694461 245000 ekin = 2.28011102404837 | erot = 2.78700520532799 | epot = -22.2995433574618 | etot = -17.2324271280854 246000 ekin = 2.06819738789813 | erot = 2.24624952782285 | epot = -22.2551680110138 | etot = -17.9407210952928 247000 ekin = 1.69964711256213 | erot = 3.22260619239828 | epot = -22.1916408256116 | etot = -17.2693875206512 248000 ekin = 1.92997585194759 | erot = 3.61155944514372 | epot = -22.0096484177853 | etot = -16.468113120694 249000 ekin = 2.16278530892653 | erot = 3.27771891456707 | epot = -21.8856058980727 | etot = -16.4451016745791 250000 ekin = 2.32204054211024 | erot = 2.46317574116846 | epot = -21.8028762710591 | etot = -17.0176599877804 251000 ekin = 1.23768964067254 | erot = 2.241505337621 | epot = -21.7630657074039 | etot = -18.2838707291104 252000 ekin = 1.79818833522214 | erot = 2.12556386664126 | epot = -21.7586349357284 | etot = -17.8348827338651 253000 ekin = 2.12809689846393 | erot = 2.59685639208402 | epot = -21.7226495687758 | etot = -16.9976962782278 254000 ekin = 2.46813261968532 | erot = 2.0039181266287 | epot = -21.7113918037362 | etot = -17.2393410574222 255000 ekin = 2.3156672908729 | erot = 2.03619058028115 | epot = -21.7265453183256 | etot = -17.3746874471716 256000 ekin = 2.87223929491326 | erot = 2.61790933826623 | epot = -21.659332511914 | etot = -16.1691838787345 257000 ekin = 2.85756762932927 | erot = 2.081746739162 | epot = -21.6161821054731 | etot = -16.6768677369818 258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706726 | etot = -17.124651709371 259000 ekin = 2.23305784057759 | erot = 2.88843859953734 | epot = -21.5040039667854 | etot = -16.3825075266705 260000 ekin = 2.49862397932476 | erot = 2.38336885848388 | epot = -21.488210637319 | etot = -16.6062177995103 261000 ekin = 2.09280296934734 | erot = 2.39632540029207 | epot = -21.4325331777953 | etot = -16.9434048081559 262000 ekin = 2.33576913564289 | erot = 2.67273419354396 | epot = -21.3832241450035 | etot = -16.3747208158166 263000 ekin = 2.20536189489354 | erot = 2.71530627040564 | epot = -21.4329409070981 | etot = -16.5122727417989 264000 ekin = 2.2858247573423 | erot = 2.76839346219664 | epot = -21.3931084431599 | etot = -16.338890223621 265000 ekin = 1.70928536820409 | erot = 1.79395423442894 | epot = -21.2682341921474 | etot = -17.7649945895143 266000 ekin = 2.48721735474525 | erot = 2.08745460533224 | epot = -21.1746995817337 | etot = -16.6000276216562 267000 ekin = 2.69283567987774 | erot = 2.10301910407212 | epot = -21.1705161290062 | etot = -16.3746613450563 268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.164752112651 | etot = -15.3552039188566 269000 ekin = 3.50713810468527 | erot = 2.35763817348001 | epot = -21.1537110688984 | etot = -15.2889347907331 270000 ekin = 3.50686942248863 | erot = 1.86462765875889 | epot = -21.1925508822801 | etot = -15.8210538010326 271000 ekin = 3.57026082273992 | erot = 2.08172467795386 | epot = -21.2775817182941 | etot = -15.6255962176003 272000 ekin = 2.4484752533773 | erot = 3.08466485039761 | epot = -21.3619851902072 | etot = -15.8288450864323 273000 ekin = 2.39748176307242 | erot = 3.13355050446718 | epot = -21.4386234252579 | etot = -15.9075911577183 274000 ekin = 2.48208144431864 | erot = 2.00552494041966 | epot = -21.4476232953882 | etot = -16.9600169106499 275000 ekin = 2.48721081149369 | erot = 3.05413598233601 | epot = -21.4713984309063 | etot = -15.9300516370766 276000 ekin = 2.82709589676966 | erot = 2.88384306577856 | epot = -21.4434590118161 | etot = -15.7325200492679 277000 ekin = 2.23479555963312 | erot = 2.20310851955638 | epot = -21.3883073251199 | etot = -16.9504032459304 278000 ekin = 2.81418916407429 | erot = 3.24537052192614 | epot = -21.3155364074003 | etot = -15.2559767213999 279000 ekin = 2.57366525203698 | erot = 1.81705578305927 | epot = -21.2862101233851 | etot = -16.8954890882888 280000 ekin = 2.41063464320149 | erot = 1.76282693004731 | epot = -21.254962528096 | etot = -17.0815009548472 281000 ekin = 2.58126226070486 | erot = 2.29258221702166 | epot = -21.306394928225 | etot = -16.4325504504985 282000 ekin = 3.02016903398222 | erot = 2.43094523890342 | epot = -21.4340900724633 | etot = -15.9829757995777 283000 ekin = 2.59269149790331 | erot = 2.11330689541034 | epot = -21.6296517079942 | etot = -16.9236533146805 284000 ekin = 2.51704243107537 | erot = 3.13156683036761 | epot = -21.7452694753527 | etot = -16.0966602139097 285000 ekin = 2.4236537221525 | erot = 1.77228258125504 | epot = -21.8557019037769 | etot = -17.6597656003694 286000 ekin = 1.9446719552166 | erot = 2.0366097411672 | epot = -21.901435736722 | etot = -17.9201540403382 287000 ekin = 2.56319670376172 | erot = 2.60867050510164 | epot = -21.90675099349 | etot = -16.7348837846266 288000 ekin = 2.19574207425737 | erot = 1.69805542160022 | epot = -21.8143855675961 | etot = -17.9205880717385 289000 ekin = 2.35326278833026 | erot = 1.65840109676147 | epot = -21.6976038565284 | etot = -17.6859399714367 290000 ekin = 2.35194561775049 | erot = 1.99444238353746 | epot = -21.6551012116075 | etot = -17.3087132103195 291000 ekin = 1.48585281531715 | erot = 2.66475825861553 | epot = -21.56036793472 | etot = -17.4097568607873 292000 ekin = 2.10739944756451 | erot = 2.42809824662637 | epot = -21.4451596117638 | etot = -16.9096619175729 293000 ekin = 2.11618090223715 | erot = 1.86694554151197 | epot = -21.3593625692767 | etot = -17.3762361255276 294000 ekin = 2.06078090566331 | erot = 2.13941873359477 | epot = -21.232623310094 | etot = -17.032423670836 295000 ekin = 2.11467178034793 | erot = 2.32673436675181 | epot = -21.1123588667461 | etot = -16.6709527196463 296000 ekin = 1.53087058859332 | erot = 2.94008409149155 | epot = -21.2112197533847 | etot = -16.7402650732999 297000 ekin = 2.52732986791198 | erot = 2.18380855337859 | epot = -21.1955190508786 | etot = -16.484380629588 298000 ekin = 1.89033945823198 | erot = 2.02521913176 | epot = -21.2593750718295 | etot = -17.3438164818375 299000 ekin = 1.87142873048437 | erot = 1.66404563221549 | epot = -21.2919162310488 | etot = -17.7564418683489 300000 ekin = 2.23872615546787 | erot = 1.50807257618897 | epot = -21.3339204593826 | etot = -17.5871217277257 301000 ekin = 1.99965506724557 | erot = 2.00145094516844 | epot = -21.4707589194324 | etot = -17.4696529070184 302000 ekin = 1.76370349732521 | erot = 2.23787708901489 | epot = -21.5675275978257 | etot = -17.5659470114856 303000 ekin = 2.69610887251788 | erot = 1.69957221429741 | epot = -21.5563765448092 | etot = -17.1606954579939 304000 ekin = 2.55447143501921 | erot = 2.0206081309035 | epot = -21.5692327321341 | etot = -16.9941531662114 305000 ekin = 2.38230604232717 | erot = 2.31489374428113 | epot = -21.5335950166329 | etot = -16.8363952300246 306000 ekin = 2.07785475765118 | erot = 2.4523066068597 | epot = -21.4550895345846 | etot = -16.9249281700737 307000 ekin = 3.17130424567277 | erot = 3.29574614566805 | epot = -21.4151535289882 | etot = -14.9481031376474 308000 ekin = 3.40959217051674 | erot = 2.68389483402973 | epot = -21.4778643688409 | etot = -15.3843773642944 309000 ekin = 2.36068264180092 | erot = 2.91715332823342 | epot = -21.5794336507741 | etot = -16.3015976807397 310000 ekin = 2.4995235722922 | erot = 2.36028950896138 | epot = -21.5982142524176 | etot = -16.738401171164 311000 ekin = 2.53288726180906 | erot = 2.29596940545853 | epot = -21.6418553661546 | etot = -16.8129986988871 312000 ekin = 2.05123272208704 | erot = 2.92023923411837 | epot = -21.7377547517075 | etot = -16.7662827955021 313000 ekin = 1.80834719374888 | erot = 2.29357283142129 | epot = -21.7993116362532 | etot = -17.697391611083 314000 ekin = 2.30684015099018 | erot = 2.20859462712274 | epot = -21.8029398081388 | etot = -17.2875050300258 315000 ekin = 1.86413924486173 | erot = 2.14748794238474 | epot = -21.8550418960799 | etot = -17.8434147088334 316000 ekin = 2.20558056533517 | erot = 3.03447287931583 | epot = -21.8868412075708 | etot = -16.6467877629198 317000 ekin = 2.4782093112548 | erot = 3.56870099099488 | epot = -21.9902146748518 | etot = -15.9433043726021 318000 ekin = 2.3658234380168 | erot = 3.01887804681554 | epot = -22.1178732891163 | etot = -16.7331718042839 319000 ekin = 2.40464629760757 | erot = 3.15910789488742 | epot = -22.2289401281564 | etot = -16.6651859356614 320000 ekin = 1.80206494109346 | erot = 2.83527990295434 | epot = -22.3120263401861 | etot = -17.6746814961383 321000 ekin = 2.91146951948762 | erot = 2.25772268449839 | epot = -22.3029455835946 | etot = -17.1337533796086 322000 ekin = 2.8226351296685 | erot = 2.67950826833978 | epot = -22.3041650189947 | etot = -16.8020216209864 323000 ekin = 2.067323568424 | erot = 2.31975284775299 | epot = -22.3338840353559 | etot = -17.9468076191789 324000 ekin = 2.6012747278288 | erot = 2.58351861537748 | epot = -22.3215168526944 | etot = -17.1367235094881 325000 ekin = 3.45560055552843 | erot = 2.50162515355503 | epot = -22.1825527777624 | etot = -16.225327068679 326000 ekin = 3.51422890604519 | erot = 2.84426061018009 | epot = -22.0201095272525 | etot = -15.6616200110272 327000 ekin = 2.63551490316293 | erot = 2.20570805472231 | epot = -21.9384479867006 | etot = -17.0972250288154 328000 ekin = 1.8043914440792 | erot = 2.37599512200968 | epot = -21.8619803976419 | etot = -17.681593831553 329000 ekin = 2.15766181563134 | erot = 2.45286496267963 | epot = -21.8518523862112 | etot = -17.2413256079002 330000 ekin = 1.8483425992464 | erot = 2.03367429366602 | epot = -21.7684095252419 | etot = -17.8863926323295 331000 ekin = 2.3531484336258 | erot = 1.80165819621477 | epot = -21.7197009414848 | etot = -17.5648943116443 332000 ekin = 1.67855936307207 | erot = 2.53341219651313 | epot = -21.7336434355881 | etot = -17.5216718760029 333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 334000 ekin = 2.26551990081779 | erot = 2.62486254825419 | epot = -21.879497107847 | etot = -16.989114658775 335000 ekin = 2.91208137486082 | erot = 3.1105287045201 | epot = -21.9161692767172 | etot = -15.8935591973362 336000 ekin = 2.73132973682385 | erot = 2.56213100489406 | epot = -21.8312488568505 | etot = -16.5377881151326 337000 ekin = 3.15411918141902 | erot = 3.87512819831196 | epot = -21.9061152574783 | etot = -14.8768678777473 338000 ekin = 2.33141760424507 | erot = 2.1321194508968 | epot = -21.9137461112381 | etot = -17.4502090560962 339000 ekin = 1.71915361945719 | erot = 2.31270220754043 | epot = -21.904207477372 | etot = -17.8723516503744 340000 ekin = 1.62199393011805 | erot = 3.16990972384469 | epot = -21.8898233676232 | etot = -17.0979197136605 341000 ekin = 1.71588704296646 | erot = 3.17642860992461 | epot = -21.834555812815 | etot = -16.9422401599239 342000 ekin = 1.82178091247658 | erot = 2.58875985611026 | epot = -21.7161502950573 | etot = -17.3056095264705 343000 ekin = 3.08559255942693 | erot = 2.94813449265469 | epot = -21.7030445300997 | etot = -15.6693174780181 344000 ekin = 2.95985387154985 | erot = 3.11547515850353 | epot = -21.6815483295521 | etot = -15.6062192994987 345000 ekin = 2.33428072266865 | erot = 2.88044431283022 | epot = -21.6567075042344 | etot = -16.4419824687355 346000 ekin = 2.02077664062698 | erot = 3.45936833964703 | epot = -21.5877268821218 | etot = -16.1075819018478 347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766055 | etot = -17.2098038205449 348000 ekin = 2.79839267202794 | erot = 2.79408776517964 | epot = -21.4682057474678 | etot = -15.8757253102603 349000 ekin = 2.33820470114614 | erot = 3.1296631867051 | epot = -21.5603039389199 | etot = -16.0924360510686 350000 ekin = 2.22383234890832 | erot = 2.38886870388012 | epot = -21.5375784703118 | etot = -16.9248774175233 351000 ekin = 2.33329735253339 | erot = 2.84447430695178 | epot = -21.5078106306152 | etot = -16.3300389711301 352000 ekin = 2.74923373919408 | erot = 2.76796181793624 | epot = -21.5537134920816 | etot = -16.0365179349513 353000 ekin = 1.76111836153717 | erot = 2.12255592617519 | epot = -21.5037017999956 | etot = -17.6200275122832 354000 ekin = 2.29967358188085 | erot = 2.37615363620184 | epot = -21.5592579778191 | etot = -16.8834307597364 355000 ekin = 2.32956787601564 | erot = 2.41406261152026 | epot = -21.5311925684017 | etot = -16.7875620808658 356000 ekin = 2.99536507165417 | erot = 3.01337867890171 | epot = -21.4612138261641 | etot = -15.4524700756082 357000 ekin = 1.79487551861703 | erot = 2.14781775756833 | epot = -21.4425100027869 | etot = -17.4998167266016 358000 ekin = 2.06856992699964 | erot = 1.9158505155371 | epot = -21.4597512525558 | etot = -17.475330810019 359000 ekin = 2.03457633089973 | erot = 2.13725650388115 | epot = -21.434584367242 | etot = -17.2627515324611 360000 ekin = 2.64289898809605 | erot = 2.45722294398597 | epot = -21.3798303659973 | etot = -16.2797084339153 361000 ekin = 2.44681633772951 | erot = 2.40323525392196 | epot = -21.4535746870958 | etot = -16.6035230954443 362000 ekin = 2.27284400709389 | erot = 2.04866562998476 | epot = -21.4444048899962 | etot = -17.1228952529175 363000 ekin = 3.23945885057605 | erot = 1.79247859381386 | epot = -21.4992698914106 | etot = -16.4673324470207 364000 ekin = 3.01124200487831 | erot = 2.1649586732171 | epot = -21.5330648567406 | etot = -16.3568641786452 365000 ekin = 2.51472285580868 | erot = 2.29864111879033 | epot = -21.6252096459669 | etot = -16.8118456713679 366000 ekin = 2.59356655410023 | erot = 2.21031948632572 | epot = -21.6397726115724 | etot = -16.8358865711464 367000 ekin = 2.23422490605625 | erot = 1.85375489374335 | epot = -21.7036464131407 | etot = -17.6156666133411 368000 ekin = 2.47747707853681 | erot = 2.36511710555107 | epot = -21.7442459693683 | etot = -16.9016517852804 369000 ekin = 2.03854183495619 | erot = 2.80790943599038 | epot = -21.829546112742 | etot = -16.9830948417954 370000 ekin = 2.08495509326204 | erot = 2.15717784784085 | epot = -21.8579547558589 | etot = -17.615821814756 371000 ekin = 2.1649158804987 | erot = 2.10731342711638 | epot = -21.750730287247 | etot = -17.4785009796319 372000 ekin = 1.83416420958724 | erot = 1.90082367490456 | epot = -21.678422472552 | etot = -17.9434345880602 373000 ekin = 1.97176482573297 | erot = 1.77796007890949 | epot = -21.6393712386779 | etot = -17.8896463340354 374000 ekin = 2.89940710658304 | erot = 1.91194262525379 | epot = -21.5337545453636 | etot = -16.7224048135268 375000 ekin = 2.32339676163341 | erot = 1.92362318361283 | epot = -21.4217091025191 | etot = -17.1746891572729 376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856535 | etot = -16.4995557717022 377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068233 | etot = -17.4368432104452 378000 ekin = 2.38351514056703 | erot = 2.54156262207209 | epot = -21.312238058745 | etot = -16.3871602961058 379000 ekin = 2.08457212928957 | erot = 2.11819645676888 | epot = -21.2663127721438 | etot = -17.0635441860853 380000 ekin = 2.62168026009058 | erot = 2.36576073073355 | epot = -21.2469701231192 | etot = -16.2595291322951 381000 ekin = 2.42554871977308 | erot = 2.21588725182519 | epot = -21.2594018196932 | etot = -16.6179658480949 382000 ekin = 2.04454090532124 | erot = 3.35199327879852 | epot = -21.3507561156205 | etot = -15.9542219315007 383000 ekin = 2.57756769789844 | erot = 1.58356833947094 | epot = -21.4206473136968 | etot = -17.2595112763274 384000 ekin = 2.32411392435713 | erot = 2.07034159075994 | epot = -21.4254017003271 | etot = -17.0309461852101 385000 ekin = 1.93815279071873 | erot = 3.2997037447625 | epot = -21.4993838182002 | etot = -16.261527282719 386000 ekin = 2.10645704249443 | erot = 2.94380940917573 | epot = -21.5050572923383 | etot = -16.4547908406682 387000 ekin = 2.28625118399722 | erot = 2.404880226949 | epot = -21.4350466670763 | etot = -16.7439152561301 388000 ekin = 2.84183807689895 | erot = 2.72440789072403 | epot = -21.4487672968481 | etot = -15.8825213292251 389000 ekin = 3.39750799106374 | erot = 3.08194517695387 | epot = -21.6559630447604 | etot = -15.1765098767428 390000 ekin = 2.82211920760116 | erot = 2.04880343622588 | epot = -21.7229608878359 | etot = -16.8520382440089 391000 ekin = 2.25113345866117 | erot = 2.45876014532078 | epot = -21.7793475672489 | etot = -17.0694539632669 392000 ekin = 2.67779739921769 | erot = 2.75278604715789 | epot = -21.9200377033299 | etot = -16.4894542569543 393000 ekin = 2.07336639249413 | erot = 1.66102921524043 | epot = -22.0500496423094 | etot = -18.3156540345749 394000 ekin = 2.1138614951422 | erot = 2.40654905841557 | epot = -22.0647062581753 | etot = -17.5442957046175 395000 ekin = 2.46967791557608 | erot = 2.46187607744979 | epot = -22.0113006362932 | etot = -17.0797466432673 396000 ekin = 3.17858061422169 | erot = 1.60030928107609 | epot = -21.9570022338793 | etot = -17.1781123385815 397000 ekin = 2.37483507726777 | erot = 2.17387816921976 | epot = -21.8769234701935 | etot = -17.328210223706 398000 ekin = 2.29815779154462 | erot = 2.20148627030488 | epot = -21.829364101453 | etot = -17.3297200396035 399000 ekin = 2.66620669497936 | erot = 2.78316441348842 | epot = -21.7420307764658 | etot = -16.292659667998 400000 ekin = 1.8196142363994 | erot = 2.77573291920479 | epot = -21.7225828560708 | etot = -17.1272357004667 401000 ekin = 2.39347596566752 | erot = 3.11237720134101 | epot = -21.7632198127752 | etot = -16.2573666457667 402000 ekin = 4.0137909252526 | erot = 3.58756310879364 | epot = -21.6952307126457 | etot = -14.0938766785994 403000 ekin = 3.6423872335827 | erot = 3.44210139074533 | epot = -21.6932224157204 | etot = -14.6087337913923 404000 ekin = 2.52116102522202 | erot = 2.99286839639892 | epot = -21.7395466120139 | etot = -16.225517190393 405000 ekin = 2.80514548558626 | erot = 3.0980722844015 | epot = -21.8096811205532 | etot = -15.9064633505654 406000 ekin = 2.32696376764903 | erot = 2.03572639782902 | epot = -21.9111381639249 | etot = -17.5484479984469 407000 ekin = 2.33504128016395 | erot = 1.91320949168965 | epot = -21.9359478399848 | etot = -17.6876970681312 408000 ekin = 1.90942025822265 | erot = 2.20375631379573 | epot = -21.9849314014528 | etot = -17.8717548294345 409000 ekin = 1.98818542800297 | erot = 1.95540808206523 | epot = -22.0378349759701 | etot = -18.0942414659019 410000 ekin = 1.59823476401333 | erot = 1.9127296785249 | epot = -22.0830507565097 | etot = -18.5720863139715 411000 ekin = 1.87320182179615 | erot = 2.46575148951075 | epot = -22.1911106440468 | etot = -17.8521573327399 412000 ekin = 2.51909186028136 | erot = 2.65534868642724 | epot = -22.2816800676061 | etot = -17.1072395208975 413000 ekin = 2.80929435327117 | erot = 3.19888285052217 | epot = -22.1907679968742 | etot = -16.1825907930808 414000 ekin = 2.79014519733558 | erot = 2.72515195410934 | epot = -22.144863024243 | etot = -16.6295658727981 415000 ekin = 2.46789019087319 | erot = 2.24891720770209 | epot = -22.1977268949426 | etot = -17.4809194963673 416000 ekin = 3.30766536008866 | erot = 1.55878918639506 | epot = -22.169487821356 | etot = -17.3030332748722 417000 ekin = 3.95074944679108 | erot = 2.44780201516575 | epot = -22.1018895242095 | etot = -15.7033380622527 418000 ekin = 2.77340936693415 | erot = 2.68993840817535 | epot = -21.9773275627671 | etot = -16.5139797876576 419000 ekin = 2.38275203991916 | erot = 2.97769109273477 | epot = -21.9010102007429 | etot = -16.540567068089 420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003166 | etot = -18.2537699150735 421000 ekin = 1.35294173647285 | erot = 1.77463275951321 | epot = -21.8324727162455 | etot = -18.7048982202595 422000 ekin = 1.39101035408781 | erot = 2.74626781088313 | epot = -21.8922044238521 | etot = -17.7549262588812 423000 ekin = 1.58313118355036 | erot = 3.07988587276089 | epot = -21.9303489156376 | etot = -17.2673318593264 424000 ekin = 2.38308976422852 | erot = 2.0290563283423 | epot = -22.0003513420112 | etot = -17.5882052494404 425000 ekin = 2.32292982636641 | erot = 2.54472792699356 | epot = -22.0461884305753 | etot = -17.1785306772154 426000 ekin = 2.07274921207621 | erot = 3.12068562025982 | epot = -21.9899604929779 | etot = -16.7965256606419 427000 ekin = 2.16499158921497 | erot = 2.43609860560846 | epot = -21.883756502818 | etot = -17.2826663079946 428000 ekin = 1.81001230881453 | erot = 1.65184910311941 | epot = -21.8651168729134 | etot = -18.4032554609795 429000 ekin = 1.67080799563552 | erot = 2.5582900403394 | epot = -21.8232038220611 | etot = -17.5941057860861 430000 ekin = 2.68658781224626 | erot = 2.85919253371561 | epot = -21.8545360487503 | etot = -16.3087557027885 431000 ekin = 2.77334901985547 | erot = 1.57746917070685 | epot = -21.8360353910944 | etot = -17.485217200532 432000 ekin = 2.50244674166433 | erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148516 433000 ekin = 1.85649371322471 | erot = 2.49173358917941 | epot = -21.7919912827364 | etot = -17.4437639803323 434000 ekin = 2.89302367450633 | erot = 2.79890045602689 | epot = -21.923157505168 | etot = -16.2312333746348 435000 ekin = 3.67647442700573 | erot = 1.38588132381276 | epot = -22.1019777057281 | etot = -17.0396219549096 436000 ekin = 3.05510329104704 | erot = 2.00142902882894 | epot = -22.1034257027066 | etot = -17.0468933828306 437000 ekin = 3.2334117289381 | erot = 1.78346855436479 | epot = -22.113702088725 | etot = -17.0968218054222 438000 ekin = 2.86378458795302 | erot = 1.84588842157478 | epot = -22.072414124752 | etot = -17.3627411152242 439000 ekin = 2.41407153953135 | erot = 2.70066632790347 | epot = -22.0535011599236 | etot = -16.9387632924888 440000 ekin = 2.22110309163133 | erot = 3.01674685818989 | epot = -22.0773629228072 | etot = -16.8395129729859 441000 ekin = 2.8952003347941 | erot = 2.87911130379515 | epot = -22.209849236351 | etot = -16.4355375977618 442000 ekin = 2.05598301233623 | erot = 1.73562369066665 | epot = -22.2689079268812 | etot = -18.4773012238783 443000 ekin = 1.86650631344267 | erot = 2.0081617804031 | epot = -22.3072964279924 | etot = -18.4326283341466 444000 ekin = 2.06088560705618 | erot = 2.15265011198711 | epot = -22.3186686701218 | etot = -18.1051329510785 445000 ekin = 2.10029110633058 | erot = 2.28003314051319 | epot = -22.3739249314238 | etot = -17.99360068458 446000 ekin = 2.42121462246176 | erot = 2.85365097104761 | epot = -22.4030820729313 | etot = -17.1282164794219 447000 ekin = 2.19905370994783 | erot = 2.98216231903377 | epot = -22.4760062523441 | etot = -17.2947902233625 448000 ekin = 2.35344530580997 | erot = 2.94496431571714 | epot = -22.4927466941726 | etot = -17.1943370726455 449000 ekin = 2.39032460069844 | erot = 2.92889137252359 | epot = -22.5027878081879 | etot = -17.1835718349658 450000 ekin = 1.87543018481826 | erot = 1.69603328668916 | epot = -22.4562462785528 | etot = -18.8847828070454 451000 ekin = 2.01850498861612 | erot = 1.92812989993405 | epot = -22.4817672986218 | etot = -18.5351324100716 452000 ekin = 1.36652609658347 | erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831018 453000 ekin = 2.0599225820261 | erot = 2.56027964608565 | epot = -22.2765869721545 | etot = -17.6563847440428 454000 ekin = 1.47421749728914 | erot = 2.19120144206327 | epot = -22.1381671023588 | etot = -18.4727481630064 455000 ekin = 1.65550022307771 | erot = 2.72165814308169 | epot = -21.9904394751434 | etot = -17.613281108984 456000 ekin = 2.34827062603187 | erot = 2.00722438151076 | epot = -21.9105114729145 | etot = -17.5550164653719 457000 ekin = 2.01338249991754 | erot = 2.37170378033694 | epot = -21.8819790372449 | etot = -17.4968927569905 458000 ekin = 1.72815421955305 | erot = 2.26329746701053 | epot = -21.9116044050661 | etot = -17.9201527185025 459000 ekin = 2.48347398227003 | erot = 2.3237619692994 | epot = -21.9949404038569 | etot = -17.1877044522874 460000 ekin = 2.18770854699575 | erot = 2.0008166291832 | epot = -21.9585322440376 | etot = -17.7700070678586 461000 ekin = 2.27716435663744 | erot = 2.90195656269069 | epot = -21.887768217766 | etot = -16.7086472984378 462000 ekin = 2.61244889701714 | erot = 1.79757533309513 | epot = -21.9143949779913 | etot = -17.504370747879 463000 ekin = 2.55684814656524 | erot = 3.31200610027657 | epot = -21.8497749242034 | etot = -15.9809206773616 464000 ekin = 2.15312235839157 | erot = 2.38947690136821 | epot = -21.7825241097984 | etot = -17.2399248500386 465000 ekin = 2.5257577253008 | erot = 3.61331808321477 | epot = -21.70727052519 | etot = -15.5681947166744 466000 ekin = 1.97943618964772 | erot = 2.8868852833762 | epot = -21.7222514097775 | etot = -16.8559299367535 467000 ekin = 1.62882257493983 | erot = 2.60892282315519 | epot = -21.8080861041928 | etot = -17.5703407060978 468000 ekin = 1.09823854644375 | erot = 3.35073251937297 | epot = -21.852381101233 | etot = -17.4034100354163 469000 ekin = 1.70229597385131 | erot = 2.75889840726388 | epot = -21.8665756757502 | etot = -17.4053812946351 470000 ekin = 1.85844768422772 | erot = 2.87065462176252 | epot = -21.9036130079377 | etot = -17.1745107019474 471000 ekin = 2.74399539924327 | erot = 2.3494335495508 | epot = -21.954398971724 | etot = -16.8609700229299 472000 ekin = 2.7182617922689 | erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066149 473000 ekin = 2.29380642077303 | erot = 2.07595163501545 | epot = -22.0706135180041 | etot = -17.7008554622156 474000 ekin = 2.22690782122655 | erot = 2.16470599013947 | epot = -22.0704871162387 | etot = -17.6788733048726 475000 ekin = 2.49786795333289 | erot = 2.09510196885222 | epot = -22.0509742163569 | etot = -17.4580042941718 476000 ekin = 2.20264299239668 | erot = 1.76757923556401 | epot = -21.9427521555982 | etot = -17.9725299276376 477000 ekin = 2.45872237399503 | erot = 2.38426997478538 | epot = -21.9051474088983 | etot = -17.0621550601179 478000 ekin = 1.8990596403089 | erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276 479000 ekin = 2.27133902137491 | erot = 3.08755197682257 | epot = -21.8872829373266 | etot = -16.5283919391291 480000 ekin = 1.67015605151468 | erot = 2.76560365045836 | epot = -21.8968158425889 | etot = -17.4610561406159 481000 ekin = 1.81882995680353 | erot = 2.94136105971067 | epot = -21.8571304925408 | etot = -17.0969394760266 482000 ekin = 2.15305069632652 | erot = 2.07327897823919 | epot = -21.8152992914386 | etot = -17.5889696168728 483000 ekin = 1.50004535981758 | erot = 1.99364343935403 | epot = -21.7843644990947 | etot = -18.2906756999231 484000 ekin = 1.85234844255529 | erot = 2.34000231202781 | epot = -21.8614293841666 | etot = -17.6690786295835 485000 ekin = 1.64682178328831 | erot = 2.50437862576679 | epot = -21.8969405008956 | etot = -17.7457400918405 486000 ekin = 1.86104257115938 | erot = 2.15995925522772 | epot = -21.8879397421696 | etot = -17.8669379157825 487000 ekin = 2.34639026339217 | erot = 3.11622773972822 | epot = -21.9707194220383 | etot = -16.5081014189179 488000 ekin = 2.27484994031488 | erot = 3.28147617368226 | epot = -21.9426475486812 | etot = -16.3863214346841 489000 ekin = 2.38811933287365 | erot = 2.56070014238266 | epot = -21.860086116809 | etot = -16.9112666415526 490000 ekin = 2.12976254880773 | erot = 3.54525746010285 | epot = -21.7617637919249 | etot = -16.0867437830143 491000 ekin = 2.20850764560417 | erot = 2.48919239454316 | epot = -21.6468680069132 | etot = -16.9491679667659 492000 ekin = 2.43957739853024 | erot = 2.76323186690379 | epot = -21.6230951653169 | etot = -16.4202858998828 493000 ekin = 1.79391622496105 | erot = 2.29052518470038 | epot = -21.6945975278841 | etot = -17.6101561182227 494000 ekin = 2.11542949642227 | erot = 3.0131386587248 | epot = -21.763700447204 | etot = -16.6351322920569 495000 ekin = 2.1568591957283 | erot = 2.49005677705244 | epot = -21.8783556810054 | etot = -17.2314397082246 496000 ekin = 2.06037552826019 | erot = 2.60698629104701 | epot = -21.9276220332962 | etot = -17.260260213989 497000 ekin = 2.52228141248763 | erot = 1.71013019276801 | epot = -21.8769629373864 | etot = -17.6445513321308 498000 ekin = 2.1539450080541 | erot = 1.78777085700021 | epot = -21.8243748366057 | etot = -17.8826589715514 499000 ekin = 3.01296343053107 | erot = 1.73934813146709 | epot = -21.839263268044 | etot = -17.0869517060458 500000 ekin = 2.76642119718551 | erot = 2.50182215373005 | epot = -21.830671988603 | etot = -16.5624286376875 501000 ekin = 2.69367571720338 | erot = 2.99042817784737 | epot = -21.7039103667138 | etot = -16.0198064716631 502000 ekin = 1.91666556639458 | erot = 3.89815239299715 | epot = -21.5845300715443 | etot = -15.7697121121526 503000 ekin = 1.80513448090425 | erot = 2.94463129244924 | epot = -21.408846856306 | etot = -16.6590810829525 504000 ekin = 1.70082883689617 | erot = 3.04312463877849 | epot = -21.3315058298564 | etot = -16.5875523541817 505000 ekin = 2.75953000022913 | erot = 2.14635942194521 | epot = -21.3525103549444 | etot = -16.4466209327701 506000 ekin = 2.29728093923375 | erot = 2.04403144683578 | epot = -21.3794572010067 | etot = -17.0381448149372 507000 ekin = 3.17636857959624 | erot = 2.42164349794528 | epot = -21.4731108320935 | etot = -15.875098754552 508000 ekin = 2.53590109429522 | erot = 2.52790695399207 | epot = -21.6300410847597 | etot = -16.5662330364724 509000 ekin = 2.12748393236721 | erot = 2.83071060777934 | epot = -21.7781347526393 | etot = -16.8199402124928 510000 ekin = 2.16138023827908 | erot = 1.44739524871433 | epot = -21.8661383228762 | etot = -18.2573628358828 511000 ekin = 2.5432337386743 | erot = 2.77108674378181 | epot = -21.9670096484362 | etot = -16.6526891659801 512000 ekin = 2.32820226144234 | erot = 2.80424931634042 | epot = -22.0177071813426 | etot = -16.8852556035598 513000 ekin = 2.47700215188742 | erot = 2.17127792631491 | epot = -22.0110285387344 | etot = -17.362748460532 514000 ekin = 2.76651136580705 | erot = 2.55680467976048 | epot = -22.0909970005814 | etot = -16.7676809550139 515000 ekin = 2.52023319653878 | erot = 1.82499891391155 | epot = -22.1712715169566 | etot = -17.8260394065063 516000 ekin = 2.81741012640847 | erot = 2.22255273815334 | epot = -22.2621950124767 | etot = -17.2222321479149 517000 ekin = 2.03287831599843 | erot = 2.04932227860396 | epot = -22.2794486174447 | etot = -18.1972480228424 518000 ekin = 2.18753527424292 | erot = 2.76011341951325 | epot = -22.2667176836094 | etot = -17.3190689898532 519000 ekin = 2.23127004412532 | erot = 2.23036422155451 | epot = -22.3641437250362 | etot = -17.9025094593563 520000 ekin = 1.88835704965194 | erot = 2.20137678015022 | epot = -22.4547788180202 | etot = -18.365044988218 521000 ekin = 2.57911594310158 | erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878 522000 ekin = 3.47551915105823 | erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455957 523000 ekin = 2.84545293485784 | erot = 2.47507537559666 | epot = -22.727728352182 | etot = -17.4072000417275 524000 ekin = 2.40278895519472 | erot = 2.37529684497555 | epot = -22.6643160930412 | etot = -17.8862302928709 525000 ekin = 1.5950703357501 | erot = 2.61508341973267 | epot = -22.5633164974796 | etot = -18.3531627419969 526000 ekin = 1.67007684014044 | erot = 1.59545284095806 | epot = -22.5113199784161 | etot = -19.2457902973176 527000 ekin = 2.19667533945248 | erot = 1.93330231246751 | epot = -22.4181345854018 | etot = -18.2881569334818 528000 ekin = 2.6386695788743 | erot = 2.84200507572114 | epot = -22.4271496272375 | etot = -16.9464749726421 529000 ekin = 2.71685924097596 | erot = 3.01195511036349 | epot = -22.4607209136928 | etot = -16.7319065623534 530000 ekin = 2.59646038482582 | erot = 2.13176928192349 | epot = -22.3209630404852 | etot = -17.5927333737359 531000 ekin = 2.96818211550215 | erot = 2.3583690601903 | epot = -22.2240561584029 | etot = -16.8975049827104 532000 ekin = 2.54400448114086 | erot = 2.3226642368829 | epot = -22.2383323718679 | etot = -17.3716636538441 533000 ekin = 2.47235456553947 | erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106 534000 ekin = 2.104894788263 | erot = 2.0389464069744 | epot = -22.2624131617689 | etot = -18.1185719665315 535000 ekin = 3.76811893478762 | erot = 2.64694643296528 | epot = -22.2342741399369 | etot = -15.819208772184 536000 ekin = 2.78932048770647 | erot = 1.95046774407585 | epot = -22.1710588414063 | etot = -17.4312706096239 537000 ekin = 2.84547413963847 | erot = 2.6235440651257 | epot = -22.0792539675812 | etot = -16.6102357628171 538000 ekin = 2.67615418297319 | erot = 2.08962546790894 | epot = -21.9560559397442 | etot = -17.1902762888621 539000 ekin = 2.73041224389434 | erot = 2.35761678189143 | epot = -22.0360310245606 | etot = -16.9480019987748 540000 ekin = 2.45513520817503 | erot = 2.49807124796168 | epot = -22.1997448500024 | etot = -17.2465383938656 541000 ekin = 3.48268229748521 | erot = 2.77797330372247 | epot = -22.2939060084685 | etot = -16.0332504072608 542000 ekin = 2.48960436886327 | erot = 2.87332479229811 | epot = -22.3004887690915 | etot = -16.9375596079301 543000 ekin = 2.34699181381528 | erot = 2.86167842257192 | epot = -22.3027783678197 | etot = -17.0941081314325 544000 ekin = 2.22918134297117 | erot = 1.46827924617161 | epot = -22.2757921511235 | etot = -18.5783315619807 545000 ekin = 2.45393652663684 | erot = 2.14178562937396 | epot = -22.2696521197313 | etot = -17.6739299637205 546000 ekin = 1.98434977645848 | erot = 2.2414409311316 | epot = -22.232171992891 | etot = -18.0063812853009 547000 ekin = 2.5623035019647 | erot = 1.89574625912019 | epot = -22.2013923967025 | etot = -17.7433426356176 548000 ekin = 1.72907614338158 | erot = 1.64127030305736 | epot = -22.1897325934373 | etot = -18.8193861469984 549000 ekin = 1.95696682165778 | erot = 2.6453998894305 | epot = -22.3281210018679 | etot = -17.7257542907796 550000 ekin = 1.80672944936439 | erot = 1.58554489058936 | epot = -22.4379557312283 | etot = -19.0456813912745 551000 ekin = 2.19785864069662 | erot = 2.26344341600384 | epot = -22.4944444264338 | etot = -18.0331423697333 552000 ekin = 2.07444252867401 | erot = 2.49246441473271 | epot = -22.5313734934249 | etot = -17.9644665500182 553000 ekin = 2.94841939583914 | erot = 2.12309786300738 | epot = -22.5870982488507 | etot = -17.5155809900042 554000 ekin = 2.86687820100223 | erot = 1.94287298381727 | epot = -22.755332978123 | etot = -17.9455817933035 555000 ekin = 2.43102414091851 | erot = 2.28708167460998 | epot = -22.8409516497234 | etot = -18.1228458341949 556000 ekin = 2.31020008885682 | erot = 2.55815314755914 | epot = -22.8777743355339 | etot = -18.0094210991179 557000 ekin = 2.81359485404958 | erot = 1.42586137655668 | epot = -22.93912738 | etot = -18.6996711493937 558000 ekin = 2.79709708533549 | erot = 1.99545051650403 | epot = -22.9823826800611 | etot = -18.1898350782216 559000 ekin = 3.34842854089642 | erot = 2.30939572175804 | epot = -23.0558646505447 | etot = -17.3980403878903 560000 ekin = 3.12583165184862 | erot = 2.33613566970362 | epot = -23.0537007225862 | etot = -17.591733401034 561000 ekin = 2.91276096736789 | erot = 2.07459481236914 | epot = -22.9822607654341 | etot = -17.994904985697 562000 ekin = 3.33017095598493 | erot = 2.52215992853225 | epot = -22.8889363116258 | etot = -17.0366054271086 563000 ekin = 2.70200701416854 | erot = 1.64770113379201 | epot = -22.8712722594835 | etot = -18.521564111523 564000 ekin = 2.82953631474814 | erot = 2.52900560163794 | epot = -22.8387855460795 | etot = -17.4802436296934 565000 ekin = 2.6799988891771 | erot = 2.05091800967452 | epot = -22.7937507048715 | etot = -18.0628338060199 566000 ekin = 2.32986557500305 | erot = 2.16379904557211 | epot = -22.8028233873669 | etot = -18.3091587667918 567000 ekin = 1.92319601586312 | erot = 2.83258522428556 | epot = -22.7588270107034 | etot = -18.0030457705547 568000 ekin = 2.1767237164987 | erot = 2.23391201707385 | epot = -22.7857243432792 | etot = -18.3750886097067 569000 ekin = 2.44197408396629 | erot = 2.65159536305571 | epot = -22.7197314796375 | etot = -17.6261620326155 570000 ekin = 2.4317740620905 | erot = 1.89764945519459 | epot = -22.6963472615905 | etot = -18.3669237443054 571000 ekin = 2.86160521289846 | erot = 2.96804382024775 | epot = -22.6961835038032 | etot = -16.866534470657 572000 ekin = 1.92662919536386 | erot = 3.79135909534691 | epot = -22.6587081618988 | etot = -16.9407198711881 573000 ekin = 2.40137439242945 | erot = 2.29982613356341 | epot = -22.6365074046859 | etot = -17.9353068786931 574000 ekin = 1.68882589350908 | erot = 2.32097404492489 | epot = -22.6783832960446 | etot = -18.6685833576106 575000 ekin = 1.85490665091732 | erot = 1.85640808911424 | epot = -22.7444448136904 | etot = -19.0331300736589 576000 ekin = 3.24775679594035 | erot = 2.95569268214308 | epot = -22.6991990620438 | etot = -16.4957495839604 577000 ekin = 2.89423151645282 | erot = 2.87486712706735 | epot = -22.6284365608021 | etot = -16.8593379172819 578000 ekin = 2.40460916677569 | erot = 2.78216711024699 | epot = -22.4348874817266 | etot = -17.2481112047039 579000 ekin = 2.40580528046575 | erot = 1.99557814482531 | epot = -22.2889136736671 | etot = -17.887530248376 580000 ekin = 2.69817090358905 | erot = 1.94741864170503 | epot = -22.1754486864787 | etot = -17.5298591411846 581000 ekin = 2.06309668646281 | erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035028 582000 ekin = 2.33869527454826 | erot = 3.07898324506954 | epot = -21.9478320300714 | etot = -16.5301535104536 583000 ekin = 2.23428959741492 | erot = 2.6847669308886 | epot = -21.837983720672 | etot = -16.9189271923685 584000 ekin = 2.94321016295283 | erot = 2.59995039730547 | epot = -21.7517635625832 | etot = -16.2086030023249 585000 ekin = 2.36063475490837 | erot = 2.49112677628936 | epot = -21.7173359488816 | etot = -16.8655744176839 586000 ekin = 3.56583702163526 | erot = 2.02487858259688 | epot = -21.7707868137139 | etot = -16.1800712094817 587000 ekin = 3.53727585853246 | erot = 1.97258932652023 | epot = -21.7665121756112 | etot = -16.2566469905585 588000 ekin = 2.82339556293759 | erot = 1.59340504807045 | epot = -21.7545319340973 | etot = -17.3377313230892 589000 ekin = 2.31627310139819 | erot = 2.20582604523296 | epot = -21.8199173705564 | etot = -17.2978182239252 590000 ekin = 2.57616671531331 | erot = 1.72768273328209 | epot = -21.8427138199643 | etot = -17.5388643713689 591000 ekin = 1.91473306171853 | erot = 3.80604384238378 | epot = -21.9351393124188 | etot = -16.2143624083165 592000 ekin = 2.11222958764659 | erot = 2.84208333850203 | epot = -21.9639458839076 | etot = -17.009632957759 593000 ekin = 1.66462149590471 | erot = 2.46217253451013 | epot = -21.9921445323972 | etot = -17.8653505019823 594000 ekin = 1.86314045588477 | erot = 2.37275936142266 | epot = -22.1149191228505 | etot = -17.8790193055431 595000 ekin = 1.6397125755004 | erot = 2.1497024679856 | epot = -22.2960530768755 | etot = -18.5066380333895 596000 ekin = 1.86247376576131 | erot = 1.56938095427868 | epot = -22.4014957466218 | etot = -18.9696410265818 597000 ekin = 2.21073901406701 | erot = 2.3087175693751 | epot = -22.4599242604733 | etot = -17.9404676770312 598000 ekin = 1.8660134932493 | erot = 3.0231172739981 | epot = -22.5165298316334 | etot = -17.627399064386 599000 ekin = 2.86271635930755 | erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452 600000 ekin = 2.65062163067179 | erot = 2.14533898812783 | epot = -22.4620537969304 | etot = -17.6660931781308 601000 ekin = 2.97018864875202 | erot = 3.19824090103877 | epot = -22.3271949752462 | etot = -16.1587654254554 602000 ekin = 2.93416893709002 | erot = 2.68627449040959 | epot = -22.2245183728174 | etot = -16.6040749453178 603000 ekin = 2.5987545006459 | erot = 2.71301833029982 | epot = -22.1705323477201 | etot = -16.8587595167744 604000 ekin = 1.79059859762798 | erot = 2.11515305424794 | epot = -22.1931056020218 | etot = -18.2873539501458 605000 ekin = 1.82914051863723 | erot = 2.27656979248767 | epot = -22.2183915784731 | etot = -18.1126812673482 606000 ekin = 2.33864125390346 | erot = 2.20416493777799 | epot = -22.1617656383863 | etot = -17.6189594467049 607000 ekin = 2.72666217259877 | erot = 2.97710334336214 | epot = -22.1572786906588 | etot = -16.4535131746979 608000 ekin = 2.45226937954678 | erot = 2.41232790919958 | epot = -22.1263051367365 | etot = -17.2617078479901 609000 ekin = 1.91032127854288 | erot = 2.62712516529569 | epot = -22.0127581830193 | etot = -17.4753117391808 610000 ekin = 3.01319055031108 | erot = 2.17098104720966 | epot = -21.9304996298691 | etot = -16.7463280323483 611000 ekin = 2.44410994437292 | erot = 2.75159061185423 | epot = -21.9258193850469 | etot = -16.7301188288197 612000 ekin = 2.50271115837173 | erot = 2.1681764069217 | epot = -21.9676183236646 | etot = -17.2967307583711 613000 ekin = 3.01842230632867 | erot = 2.12784419676568 | epot = -22.0277467117808 | etot = -16.8814802086865 614000 ekin = 2.25331711369829 | erot = 2.99334048390158 | epot = -22.0701464667308 | etot = -16.8234888691309 615000 ekin = 1.66376443031995 | erot = 2.63613776051568 | epot = -21.9985978951917 | etot = -17.6986957043561 616000 ekin = 1.89454248699047 | erot = 2.8731835516953 | epot = -22.0041678369047 | etot = -17.2364417982189 617000 ekin = 2.14789714287838 | erot = 2.51249074123956 | epot = -22.0251474680605 | etot = -17.3647595839426 618000 ekin = 3.11174934178843 | erot = 2.74374306269143 | epot = -21.980284295602 | etot = -16.1247918911222 619000 ekin = 3.41036213968179 | erot = 2.1061679415973 | epot = -21.9557959924962 | etot = -16.4392659112171 620000 ekin = 4.28430989238204 | erot = 2.19572475327592 | epot = -21.9033881020935 | etot = -15.4233534564355 621000 ekin = 3.095687767491 | erot = 2.55794040804606 | epot = -21.8286763731364 | etot = -16.1750481975993 622000 ekin = 2.76030419206698 | erot = 2.60754397958252 | epot = -21.7459002641758 | etot = -16.3780520925263 623000 ekin = 2.87269212022169 | erot = 2.9040131195019 | epot = -21.5853226709315 | etot = -15.8086174312079 624000 ekin = 2.01889500087931 | erot = 3.41825755609796 | epot = -21.4095311686243 | etot = -15.972378611647 625000 ekin = 2.87966631754696 | erot = 2.69115421564282 | epot = -21.2859406043045 | etot = -15.7151200711148 626000 ekin = 2.56087279949319 | erot = 2.15801254335176 | epot = -21.2329175358056 | etot = -16.5140321929606 627000 ekin = 2.30197939613517 | erot = 2.40176668957967 | epot = -21.2932794652839 | etot = -16.589533379569 628000 ekin = 2.23988628353727 | erot = 2.75332535542197 | epot = -21.4558642198861 | etot = -16.4626525809268 629000 ekin = 2.20891060851903 | erot = 1.97036896055006 | epot = -21.6109313731644 | etot = -17.4316518040953 630000 ekin = 2.48711004105953 | erot = 2.14055508379567 | epot = -21.6286281269545 | etot = -17.0009630020993 631000 ekin = 2.05035510102044 | erot = 1.7851913104256 | epot = -21.633635046353 | etot = -17.798088634907 632000 ekin = 1.65439924450982 | erot = 3.28310987077495 | epot = -21.6999899301469 | etot = -16.7624808148621 633000 ekin = 2.3465798853121 | erot = 2.34109631044867 | epot = -21.8317647703271 | etot = -17.1440885745664 634000 ekin = 2.31570267703931 | erot = 2.47129317382499 | epot = -21.8814211467029 | etot = -17.0944252958386 635000 ekin = 1.99068848818427 | erot = 3.35493927676214 | epot = -21.9111632351734 | etot = -16.565535470227 636000 ekin = 2.50156763858618 | erot = 2.48847742334417 | epot = -21.8752689055208 | etot = -16.8852238435905 637000 ekin = 2.76558055064046 | erot = 2.80410341825292 | epot = -21.7874464522771 | etot = -16.2177624833838 638000 ekin = 2.45488734924466 | erot = 2.81516363335623 | epot = -21.8973623385979 | etot = -16.627311355997 639000 ekin = 1.89221088715375 | erot = 2.13319565970053 | epot = -21.932098303477 | etot = -17.9066917566227 640000 ekin = 2.12173400886946 | erot = 3.32302167857402 | epot = -21.8808288554835 | etot = -16.4360731680401 641000 ekin = 2.09554541112561 | erot = 2.23098450754964 | epot = -21.9203390995502 | etot = -17.5938091808749 642000 ekin = 2.28696138506763 | erot = 2.67378976619349 | epot = -21.9723604262128 | etot = -17.0116092749516 643000 ekin = 2.74450005384909 | erot = 2.20403941809546 | epot = -21.9235240791533 | etot = -16.9749846072088 644000 ekin = 2.87909523138454 | erot = 3.40688779630213 | epot = -21.9417833997401 | etot = -15.6558003720534 645000 ekin = 2.38284095628021 | erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.3393299763959 646000 ekin = 2.68568471833194 | erot = 1.8085210536706 | epot = -21.6853054888873 | etot = -17.1910997168848 647000 ekin = 2.44462012552757 | erot = 2.00446720103469 | epot = -21.497463529291 | etot = -17.0483762027288 648000 ekin = 2.2215075315945 | erot = 1.69679185313771 | epot = -21.5947311257684 | etot = -17.6764317410362 649000 ekin = 2.55943952639506 | erot = 1.77203724563613 | epot = -22.016770390185 | etot = -17.6852936181538 650000 ekin = 2.7234725572106 | erot = 2.20418229003753 | epot = -22.1594214535889 | etot = -17.2317666063407 651000 ekin = 2.25383373914402 | erot = 3.26326768595797 | epot = -22.2274805933885 | etot = -16.7103791682865 652000 ekin = 2.35810253390822 | erot = 2.29591208392315 | epot = -22.233219519731 | etot = -17.5792049018997 653000 ekin = 2.06421004499471 | erot = 2.14171845474572 | epot = -22.2265612208312 | etot = -18.0206327210908 654000 ekin = 2.30460304373657 | erot = 1.85567946278893 | epot = -22.2521914868227 | etot = -18.0919089802972 655000 ekin = 2.1118882401511 | erot = 1.79072614414006 | epot = -22.2262193909715 | etot = -18.3236050066803 656000 ekin = 2.44561836830366 | erot = 2.32567811025773 | epot = -22.1872376286341 | etot = -17.4159411500727 657000 ekin = 2.45751083141107 | erot = 2.86439216413735 | epot = -22.1805503246548 | etot = -16.8586473291064 658000 ekin = 2.49955432693123 | erot = 2.85472680235228 | epot = -22.1390040132353 | etot = -16.7847228839518 659000 ekin = 3.37980090980362 | erot = 2.77552992994232 | epot = -21.9898923341708 | etot = -15.8345614944249 660000 ekin = 2.69414626219179 | erot = 1.99094454704573 | epot = -21.839770569098 | etot = -17.1546797598605 661000 ekin = 2.21049176877593 | erot = 2.52393650500607 | epot = -21.6857326790216 | etot = -16.9513044052396 662000 ekin = 2.06962867519899 | erot = 2.53976085175021 | epot = -21.6239147287107 | etot = -17.0145252017615 663000 ekin = 2.27770295544224 | erot = 2.30124717941156 | epot = -21.5870186127932 | etot = -17.0080684779394 664000 ekin = 2.39061717453215 | erot = 1.87616423363737 | epot = -21.4930500427881 | etot = -17.2262686346186 665000 ekin = 2.6692440512318 | erot = 2.29240983153228 | epot = -21.4402310096657 | etot = -16.4785771269016 666000 ekin = 1.66318176263893 | erot = 2.30827907651665 | epot = -21.3477804932103 | etot = -17.3763196540547 667000 ekin = 1.65573830146343 | erot = 2.82613611933529 | epot = -21.2651811028886 | etot = -16.7833066820899 668000 ekin = 2.50126196238916 | erot = 3.29062396521938 | epot = -21.1310768281354 | etot = -15.3391909005268 669000 ekin = 1.61008562219097 | erot = 2.65727107854379 | epot = -21.0513800034041 | etot = -16.7840233026694 670000 ekin = 2.21851826153845 | erot = 2.60770568109394 | epot = -20.9727942140714 | etot = -16.146570271439 671000 ekin = 2.25905318343359 | erot = 2.1596549557503 | epot = -20.920836534986 | etot = -16.5021283958021 672000 ekin = 1.93426342346647 | erot = 1.6536504766844 | epot = -20.8333028169839 | etot = -17.245388916833 673000 ekin = 1.880896686753 | erot = 2.07483128120026 | epot = -20.79952620348 | etot = -16.8437982355267 674000 ekin = 2.067834680573 | erot = 2.16234064938725 | epot = -20.8176950919606 | etot = -16.5875197620003 675000 ekin = 2.03952283590142 | erot = 2.48129689359269 | epot = -20.8297865902612 | etot = -16.3089668607671 676000 ekin = 2.44687523374789 | erot = 2.7793299573525 | epot = -20.8513819036484 | etot = -15.625176712548 677000 ekin = 2.18851088067448 | erot = 2.6192892566419 | epot = -20.8589021998564 | etot = -16.0511020625401 678000 ekin = 2.13451298865477 | erot = 2.78742961560772 | epot = -20.7380850837789 | etot = -15.8161424795164 679000 ekin = 2.15556981522704 | erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621705 680000 ekin = 2.0771745141444 | erot = 2.6843689719881 | epot = -20.6512705044544 | etot = -15.8897270183219 681000 ekin = 2.16836766753576 | erot = 1.82666294843077 | epot = -20.7392652191905 | etot = -16.744234603224 682000 ekin = 3.01810965188602 | erot = 2.39774897550359 | epot = -20.7185667085479 | etot = -15.3027080811583 683000 ekin = 2.84169666492798 | erot = 2.09885122074905 | epot = -20.7261705834807 | etot = -15.7856226978037 684000 ekin = 1.9625035286937 | erot = 2.99543980855399 | epot = -20.769704567373 | etot = -15.8117612301253 685000 ekin = 1.50086016290167 | erot = 2.0447864872958 | epot = -20.778895252848 | etot = -17.2332486026506 686000 ekin = 2.3009298353038 | erot = 2.55442118756325 | epot = -20.7673358731011 | etot = -15.911984850234 687000 ekin = 1.86053862979302 | erot = 2.84846934037481 | epot = -20.7009117540897 | etot = -15.9919037839219 688000 ekin = 2.56859020075851 | erot = 2.23263295871677 | epot = -20.6563366249256 | etot = -15.8551134654503 689000 ekin = 2.74930141700633 | erot = 2.68327386026118 | epot = -20.8092642099637 | etot = -15.3766889326962 690000 ekin = 2.674773108413 | erot = 2.52397256899153 | epot = -21.073030341665 | etot = -15.8742846642604 691000 ekin = 2.28465281003007 | erot = 2.52273866559282 | epot = -21.2401157605126 | etot = -16.4327242848898 692000 ekin = 2.42087744380445 | erot = 3.24812320332688 | epot = -21.2665776826931 | etot = -15.5975770355618 693000 ekin = 2.37642605279042 | erot = 2.99546830568891 | epot = -21.3330277418611 | etot = -15.9611333833818 694000 ekin = 2.69750178365982 | erot = 2.53085866970818 | epot = -21.521485598392 | etot = -16.293125145024 695000 ekin = 2.49230316198816 | erot = 1.1810586448532 | epot = -21.6959912399269 | etot = -18.0226294330855 696000 ekin = 1.86075498586632 | erot = 1.46501529683134 | epot = -21.6808441671222 | etot = -18.3550738844245 697000 ekin = 2.40460770445907 | erot = 2.10461647488794 | epot = -21.7143559347048 | etot = -17.2051317553578 698000 ekin = 2.32098148261584 | erot = 1.91506962097516 | epot = -21.7787361369849 | etot = -17.5426850333939 699000 ekin = 2.44943497732061 | erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605 700000 ekin = 2.13119890669415 | erot = 2.28802336161954 | epot = -21.6714710604343 | etot = -17.2522487921206 701000 ekin = 2.15013169314239 | erot = 2.18565847708909 | epot = -21.5488216255628 | etot = -17.2130314553313 702000 ekin = 1.57482438035702 | erot = 1.99931097090509 | epot = -21.5047640382371 | etot = -17.930628686975 703000 ekin = 2.08829522236785 | erot = 2.17557396869524 | epot = -21.5242713758433 | etot = -17.2604021847802 704000 ekin = 2.82144699483838 | erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427 705000 ekin = 2.8101978674582 | erot = 2.16662483548887 | epot = -21.497690476826 | etot = -16.520867773879 706000 ekin = 1.97639068263159 | erot = 2.31468002405234 | epot = -21.494117475981 | etot = -17.2030467692971 707000 ekin = 1.90740387464487 | erot = 2.04436544372039 | epot = -21.5505486138141 | etot = -17.5987792954489 708000 ekin = 2.4927128838246 | erot = 2.15829540621564 | epot = -21.5728746117359 | etot = -16.9218663216956 709000 ekin = 2.89296518644075 | erot = 2.58120965850486 | epot = -21.6152997801577 | etot = -16.1411249352121 710000 ekin = 2.18515172086139 | erot = 2.27924743097099 | epot = -21.5865916502443 | etot = -17.122192498412 711000 ekin = 2.31589231212299 | erot = 1.40143925977899 | epot = -21.6089597508521 | etot = -17.8916281789502 712000 ekin = 2.55835611026778 | erot = 2.27281573655802 | epot = -21.7227687229586 | etot = -16.8915968761328 713000 ekin = 1.95615391137192 | erot = 2.31806852238961 | epot = -21.8059432402922 | etot = -17.5317208065307 714000 ekin = 2.5623858309981 | erot = 2.10850361056242 | epot = -21.8681675013087 | etot = -17.1972780597482 715000 ekin = 2.42321114653449 | erot = 3.74023135295617 | epot = -21.8498336266088 | etot = -15.6863911271181 716000 ekin = 2.83316600532177 | erot = 2.84850242081136 | epot = -21.7640231598545 | etot = -16.0823547337214 717000 ekin = 3.45113934412558 | erot = 3.20598462177205 | epot = -21.667790662391 | etot = -15.0106666964934 718000 ekin = 3.10736232683018 | erot = 3.94031338601796 | epot = -21.5629179727886 | etot = -14.5152422599405 719000 ekin = 2.38564322644682 | erot = 2.9508981175584 | epot = -21.5481188237003 | etot = -16.2115774796951 720000 ekin = 2.22543420991222 | erot = 3.14305432696275 | epot = -21.5381615962024 | etot = -16.1696730593275 721000 ekin = 1.71709109813907 | erot = 2.23939430363992 | epot = -21.4645851946692 | etot = -17.5080997928902 722000 ekin = 1.93213958129581 | erot = 2.8157321827673 | epot = -21.4896847080113 | etot = -16.7418129439482 723000 ekin = 2.38145345346889 | erot = 2.55666957995949 | epot = -21.4374887927968 | etot = -16.4993657593684 724000 ekin = 1.74740284448188 | erot = 2.4555617568904 | epot = -21.4125175551609 | etot = -17.2095529537886 725000 ekin = 2.29233638352031 | erot = 2.95267014777738 | epot = -21.4751392844086 | etot = -16.2301327531109 726000 ekin = 1.63503646092183 | erot = 2.30649262262119 | epot = -21.5156851039583 | etot = -17.5741560204153 727000 ekin = 2.46705454176009 | erot = 3.19802987014478 | epot = -21.5382715508197 | etot = -15.8731871389148 728000 ekin = 2.21709576272191 | erot = 2.16616227421246 | epot = -21.5244744557247 | etot = -17.1412164187904 729000 ekin = 1.89396537247993 | erot = 1.66596987620967 | epot = -21.5644109232526 | etot = -18.004475674563 730000 ekin = 1.78155182892059 | erot = 2.15399661961712 | epot = -21.5594738957829 | etot = -17.6239254472452 731000 ekin = 2.16713092512296 | erot = 2.96875570154116 | epot = -21.4952326145864 | etot = -16.3593459879223 732000 ekin = 2.40927355189018 | erot = 2.27189990077001 | epot = -21.3831563581627 | etot = -16.7019829055025 733000 ekin = 3.04824198143783 | erot = 2.57289903054808 | epot = -21.429005165309 | etot = -15.8078641533231 734000 ekin = 2.36703883022854 | erot = 2.04468815017471 | epot = -21.4926214065431 | etot = -17.0808944261399 735000 ekin = 2.13292788677937 | erot = 1.55097035487251 | epot = -21.5455592190822 | etot = -17.8616609774303 736000 ekin = 2.13562110082197 | erot = 3.45795834862289 | epot = -21.6515763333194 | etot = -16.0579968838745 737000 ekin = 1.73550703692746 | erot = 3.58781244645388 | epot = -21.6785680654269 | etot = -16.3552485820456 738000 ekin = 2.0113668076702 | erot = 2.50533140705366 | epot = -21.7068415263434 | etot = -17.1901433116195 739000 ekin = 1.85122466968334 | erot = 2.19323904324287 | epot = -21.7211705032462 | etot = -17.67670679032 740000 ekin = 2.84677298867338 | erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.1084633952489 741000 ekin = 2.47281769013275 | erot = 2.90867674862124 | epot = -21.8038806031311 | etot = -16.4223861643772 742000 ekin = 2.74212748781965 | erot = 3.26601844940295 | epot = -21.9417105639309 | etot = -15.9335646267083 743000 ekin = 2.23337436613033 | erot = 3.20752099935253 | epot = -22.076993886109 | etot = -16.6360985206262 744000 ekin = 2.0100758296396 | erot = 3.79208398827072 | epot = -22.1581491314472 | etot = -16.3559893135369 745000 ekin = 3.14168435406401 | erot = 2.32756039064277 | epot = -22.1552791709709 | etot = -16.6860344262641 746000 ekin = 2.96147960587595 | erot = 2.64919778641528 | epot = -22.131657657659 | etot = -16.5209802653677 747000 ekin = 2.31713973406908 | erot = 2.05388385027238 | epot = -22.1362115743711 | etot = -17.7651879900297 748000 ekin = 2.36228107661837 | erot = 2.41530550223615 | epot = -22.1703943251346 | etot = -17.3928077462801 749000 ekin = 2.07006713072585 | erot = 2.7743291960411 | epot = -22.1708421357977 | etot = -17.3264458090308 750000 ekin = 1.65834656870048 | erot = 2.38415657369845 | epot = -22.2465520170919 | etot = -18.2040488746929 751000 ekin = 1.79302728344389 | erot = 2.82710216006101 | epot = -22.3488339479635 | etot = -17.7287045044586 752000 ekin = 1.35555517803007 | erot = 1.46019783589211 | epot = -22.4342877547318 | etot = -19.6185347408096 753000 ekin = 1.88586262445723 | erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692636 754000 ekin = 1.74745498380874 | erot = 2.736120118542 | epot = -22.2852965474798 | etot = -17.8017214451291 755000 ekin = 2.39590781949903 | erot = 2.41019902787153 | epot = -22.2066358684386 | etot = -17.400529021068 756000 ekin = 1.83745653598818 | erot = 2.79024351605604 | epot = -22.133592240187 | etot = -17.5058921881428 757000 ekin = 1.97281200687049 | erot = 2.57792722235946 | epot = -22.0604464398181 | etot = -17.5097072105881 758000 ekin = 1.18945619136922 | erot = 2.72372183682492 | epot = -21.9899494795137 | etot = -18.0767714513196 759000 ekin = 2.16230453116658 | erot = 1.39722896511083 | epot = -22.0003304659983 | etot = -18.4407969697208 760000 ekin = 2.57253050230034 | erot = 2.33269711137818 | epot = -22.0357457302398 | etot = -17.1305181165613 761000 ekin = 2.08545216810509 | erot = 2.24940559703296 | epot = -22.1132097744113 | etot = -17.7783520092732 762000 ekin = 2.13509249172209 | erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154 763000 ekin = 2.42851727622128 | erot = 3.36016749294484 | epot = -22.2079173436287 | etot = -16.4192325744626 764000 ekin = 2.84703530894743 | erot = 2.79172375883347 | epot = -22.2143624032421 | etot = -16.5756033354612 765000 ekin = 1.81325658345262 | erot = 2.77448180912352 | epot = -22.1194010453623 | etot = -17.5316626527862 766000 ekin = 2.64831101430988 | erot = 2.3138164970859 | epot = -21.9919179324216 | etot = -17.0297904210258 767000 ekin = 2.58949745571041 | erot = 2.86718473216886 | epot = -21.9087370669525 | etot = -16.4520548790732 768000 ekin = 1.86313167956692 | erot = 2.78552244417216 | epot = -21.9381577980074 | etot = -17.2895036742684 769000 ekin = 2.40162376419982 | erot = 2.31402374045873 | epot = -22.0373843590673 | etot = -17.3217368544087 770000 ekin = 2.49146487205158 | erot = 3.23101926076329 | epot = -22.1439576198693 | etot = -16.4214734870544 771000 ekin = 2.33226337742861 | erot = 2.27787220200642 | epot = -22.1812213688413 | etot = -17.5710857894063 772000 ekin = 2.28990016215835 | erot = 2.99389364569331 | epot = -22.2765115340955 | etot = -16.9927177262439 773000 ekin = 2.23002457595115 | erot = 1.82240115552768 | epot = -22.3379686916384 | etot = -18.2855429601596 774000 ekin = 2.82350297312971 | erot = 2.21054815770296 | epot = -22.331524297742 | etot = -17.2974731669094 775000 ekin = 1.82305982105504 | erot = 1.8710033654222 | epot = -22.2729891281483 | etot = -18.578925941671 776000 ekin = 1.39169167990076 | erot = 3.16027505319298 | epot = -22.2459295451277 | etot = -17.6939628120339 777000 ekin = 1.6265637770548 | erot = 2.80881827044757 | epot = -22.1611617112313 | etot = -17.7257796637289 778000 ekin = 1.49436478903863 | erot = 2.2416123685623 | epot = -22.1732646444852 | etot = -18.4372874868843 779000 ekin = 1.88107404119767 | erot = 1.90732846459753 | epot = -22.2125828989308 | etot = -18.4241803931357 780000 ekin = 1.70209634464212 | erot = 2.3051529921035 | epot = -22.2800747799124 | etot = -18.2728254431668 781000 ekin = 2.12615575710869 | erot = 2.56065358398066 | epot = -22.3657963731658 | etot = -17.6789870320765 782000 ekin = 2.60319344794517 | erot = 1.95716880667361 | epot = -22.2788895886639 | etot = -17.7185273340451 783000 ekin = 2.19489638548848 | erot = 2.90033506167529 | epot = -22.2004563501245 | etot = -17.1052249029607 784000 ekin = 2.84914111009348 | erot = 2.24051018422877 | epot = -22.2093010900996 | etot = -17.1196497957773 785000 ekin = 3.14240765153577 | erot = 2.92860772919916 | epot = -22.2500274240077 | etot = -16.1790120432728 786000 ekin = 2.83372300736035 | erot = 3.44593690351847 | epot = -22.2923595270367 | etot = -16.0126996161579 787000 ekin = 2.41074903520556 | erot = 3.01381650302091 | epot = -22.2329745868673 | etot = -16.8084090486408 788000 ekin = 1.99557665602945 | erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564 789000 ekin = 2.46258971641133 | erot = 2.27406771625315 | epot = -22.1314921413931 | etot = -17.3948347087286 790000 ekin = 3.5794195002921 | erot = 2.8244086481244 | epot = -22.0691321886934 | etot = -15.6653040402769 791000 ekin = 3.1240271028451 | erot = 2.42401718962738 | epot = -22.0808685046086 | etot = -16.5328242121361 792000 ekin = 3.95429056548242 | erot = 1.97241939137158 | epot = -22.0156932891881 | etot = -16.0889833323341 793000 ekin = 2.26828416500901 | erot = 2.58677202552918 | epot = -21.9219598803777 | etot = -17.0669036898395 794000 ekin = 2.16106559150924 | erot = 2.44310931274124 | epot = -21.7619518452423 | etot = -17.1577769409918 795000 ekin = 1.62519700428841 | erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913 796000 ekin = 2.18377144801669 | erot = 2.13093440679002 | epot = -21.4820337714693 | etot = -17.1673279166625 797000 ekin = 1.81427862345353 | erot = 1.99534051513422 | epot = -21.4739195915569 | etot = -17.6643004529692 798000 ekin = 2.22012195132989 | erot = 2.51363796316555 | epot = -21.5008270155092 | etot = -16.7670671010137 799000 ekin = 1.88984581553595 | erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745135 800000 ekin = 2.14235800297794 | erot = 2.35196377273804 | epot = -21.3792596865245 | etot = -16.8849379108085 801000 ekin = 1.84302686949433 | erot = 1.65480855802627 | epot = -21.2211741734437 | etot = -17.7233387459231 802000 ekin = 2.20305615004888 | erot = 2.22355768328245 | epot = -21.1073599995259 | etot = -16.6807461661946 803000 ekin = 2.64836814873033 | erot = 1.9076187180486 | epot = -21.075204188547 | etot = -16.5192173217681 804000 ekin = 2.34495845479318 | erot = 2.89112045330491 | epot = -21.0176734836814 | etot = -15.7815945755833 805000 ekin = 1.79915640284781 | erot = 2.71685844764876 | epot = -20.8858433761952 | etot = -16.3698285256986 806000 ekin = 1.74992507845556 | erot = 2.08517047523251 | epot = -20.8503301901418 | etot = -17.0152346364538 807000 ekin = 1.57172452594495 | erot = 1.70422569898767 | epot = -20.9092333967052 | etot = -17.6332831717726 808000 ekin = 2.08106901002531 | erot = 2.40367065218828 | epot = -20.985869179598 | etot = -16.5011295173844 809000 ekin = 2.61736488835992 | erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897818 810000 ekin = 3.07344763503492 | erot = 2.65428122600395 | epot = -20.8962978903169 | etot = -15.1685690292781 811000 ekin = 3.02889983101699 | erot = 3.61686315729186 | epot = -20.9396616028789 | etot = -14.2938986145701 812000 ekin = 2.13832655324419 | erot = 2.7919099294265 | epot = -21.0260005012596 | etot = -16.0957640185889 813000 ekin = 2.19077235410927 | erot = 3.16158040032407 | epot = -21.2169108164963 | etot = -15.864558062063 814000 ekin = 1.70775111413747 | erot = 2.98436840501864 | epot = -21.308951189013 | etot = -16.6168316698569 815000 ekin = 2.14630779714624 | erot = 2.27335416843264 | epot = -21.3099230783926 | etot = -16.8902611128138 816000 ekin = 2.70331501775258 | erot = 1.53093796189124 | epot = -21.3384418834225 | etot = -17.1041889037787 817000 ekin = 2.55738086811903 | erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612721 818000 ekin = 2.27829786328906 | erot = 2.26089725682101 | epot = -21.5162183667694 | etot = -16.9770232466593 819000 ekin = 2.10478260130361 | erot = 3.02380855832961 | epot = -21.5292309310152 | etot = -16.400639771382 820000 ekin = 2.50608188233135 | erot = 2.71783485224718 | epot = -21.5036816055507 | etot = -16.2797648709722 821000 ekin = 2.62609848062628 | erot = 2.55164634943843 | epot = -21.478766185164 | etot = -16.3010213550993 822000 ekin = 3.63941681915299 | erot = 2.20246894917129 | epot = -21.4688230156577 | etot = -15.6269372473334 823000 ekin = 3.58953515450024 | erot = 2.7355620654562 | epot = -21.4650227341942 | etot = -15.1399255142378 824000 ekin = 4.11304720722591 | erot = 3.29174595135481 | epot = -21.4062011377905 | etot = -14.0014079792098 825000 ekin = 2.90620097853795 | erot = 3.46409084826254 | epot = -21.2436944546109 | etot = -14.8734026278104 826000 ekin = 1.72188438195169 | erot = 1.97028277378149 | epot = -21.0473904580338 | etot = -17.3552233023006 827000 ekin = 1.9124069409458 | erot = 2.55760488338655 | epot = -20.9206700763424 | etot = -16.4506582520101 828000 ekin = 2.38145056979363 | erot = 2.55544957149183 | epot = -20.8204865756543 | etot = -15.8835864343688 829000 ekin = 2.24733826946604 | erot = 1.78474837345229 | epot = -20.7084449579388 | etot = -16.6763583150204 830000 ekin = 2.52795893691035 | erot = 2.34146724282711 | epot = -20.5883731027638 | etot = -15.7189469230264 831000 ekin = 2.68310001004752 | erot = 2.07407005901145 | epot = -20.4364451382899 | etot = -15.6792750692309 832000 ekin = 2.6732342426401 | erot = 2.02167788192501 | epot = -20.3691783993746 | etot = -15.6742662748095 833000 ekin = 2.55071664949192 | erot = 2.59972899624767 | epot = -20.3036213925319 | etot = -15.1531757467923 834000 ekin = 2.87089088359562 | erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313169 835000 ekin = 2.77558903596269 | erot = 2.73757154391999 | epot = -20.4022293845421 | etot = -14.8890688046595 836000 ekin = 2.57713146919653 | erot = 2.85322310545496 | epot = -20.5403137141641 | etot = -15.1099591395126 837000 ekin = 1.78075406754283 | erot = 1.97503243561097 | epot = -20.5889142070484 | etot = -16.8331277038946 838000 ekin = 1.98032617531702 | erot = 2.79829467073936 | epot = -20.6049667376349 | etot = -15.8263458915785 839000 ekin = 2.0003179521848 | erot = 2.70198331564818 | epot = -20.5921495833285 | etot = -15.8898483154955 840000 ekin = 1.70031236242703 | erot = 2.9568568949057 | epot = -20.6678372916037 | etot = -16.010668034271 841000 ekin = 2.77705100359315 | erot = 2.84742847205068 | epot = -20.7929304121764 | etot = -15.1684509365325 842000 ekin = 2.54393458307436 | erot = 2.87172695192626 | epot = -20.8173418291016 | etot = -15.401680294101 843000 ekin = 2.00273625390939 | erot = 2.63437491598433 | epot = -20.8053999188197 | etot = -16.1682887489259 844000 ekin = 1.5290074956935 | erot = 1.92882434140973 | epot = -20.8427655387949 | etot = -17.3849337016917 845000 ekin = 2.27176799938834 | erot = 2.30843636540598 | epot = -20.9384881501645 | etot = -16.3582837853702 846000 ekin = 2.06718804989496 | erot = 2.3310866232498 | epot = -21.008503215967 | etot = -16.6102285428222 847000 ekin = 2.457310325364 | erot = 2.64112097293886 | epot = -20.9624761048838 | etot = -15.8640448065809 848000 ekin = 2.13894899278458 | erot = 1.46487099434191 | epot = -20.9909626022983 | etot = -17.3871426151718 849000 ekin = 2.0007946308419 | erot = 2.48568109050424 | epot = -20.9995492646628 | etot = -16.5130735433167 850000 ekin = 2.54186297995285 | erot = 2.66929613872207 | epot = -20.9906717645297 | etot = -15.7795126458548 851000 ekin = 2.16443404123471 | erot = 2.92830981454153 | epot = -20.9932718794596 | etot = -15.9005280236834 852000 ekin = 2.48255398040851 | erot = 2.46238001266592 | epot = -21.0187491181079 | etot = -16.0738151250335 853000 ekin = 2.4154146701692 | erot = 2.97520224443386 | epot = -20.9598722543997 | etot = -15.5692553397966 854000 ekin = 2.35150751079563 | erot = 2.85453387569364 | epot = -20.8693696367608 | etot = -15.6633282502715 855000 ekin = 2.36749640703667 | erot = 2.0675340835823 | epot = -20.8980197782033 | etot = -16.4629892875844 856000 ekin = 2.52164598863741 | erot = 2.75265020302047 | epot = -20.800830948998 | etot = -15.5265347573401 857000 ekin = 2.55862872070476 | erot = 3.03030828592916 | epot = -20.6910887919773 | etot = -15.1021517853433 858000 ekin = 3.12628251408762 | erot = 2.14554604261068 | epot = -20.6394579492303 | etot = -15.367629392532 859000 ekin = 2.91259413572113 | erot = 2.23773675238285 | epot = -20.6611486479508 | etot = -15.5108177598468 860000 ekin = 2.88318377110753 | erot = 1.51972062646445 | epot = -20.6828066069552 | etot = -16.2799022093833 861000 ekin = 2.33529167415754 | erot = 2.85116617791257 | epot = -20.6796212139896 | etot = -15.4931633619195 862000 ekin = 3.06091745354044 | erot = 1.86960550588564 | epot = -20.7257485328209 | etot = -15.7952255733949 863000 ekin = 2.88295223464283 | erot = 1.77743902656173 | epot = -20.8340328987095 | etot = -16.1736416375049 864000 ekin = 2.95602292127633 | erot = 2.6505641071531 | epot = -21.016295456145 | etot = -15.4097084277156 865000 ekin = 3.3172549369506 | erot = 2.24347319046511 | epot = -21.1441095096619 | etot = -15.5833813822461 866000 ekin = 2.8446879555804 | erot = 3.16802464112882 | epot = -21.2275167371632 | etot = -15.214804140454 867000 ekin = 2.74149808612436 | erot = 3.09628634794252 | epot = -21.2140642048229 | etot = -15.376279770756 868000 ekin = 2.1914148486481 | erot = 2.23765996064102 | epot = -21.1661691183494 | etot = -16.7370943090603 869000 ekin = 2.92726848075923 | erot = 2.49663936074753 | epot = -21.1109612585256 | etot = -15.6870534170188 870000 ekin = 2.47986538741065 | erot = 2.11907230969517 | epot = -21.0900293946685 | etot = -16.4910916975627 871000 ekin = 2.18342640526418 | erot = 2.37474045896628 | epot = -20.9804914418025 | etot = -16.422324577572 872000 ekin = 1.52873571215979 | erot = 2.08908078804674 | epot = -20.9343176993392 | etot = -17.3165011991327 873000 ekin = 1.39281578471524 | erot = 2.29034780878959 | epot = -21.0007866828842 | etot = -17.3176230893794 874000 ekin = 1.40786554880768 | erot = 2.77007970032351 | epot = -21.1600842742429 | etot = -16.9821390251117 875000 ekin = 1.18320018517441 | erot = 2.73058842883514 | epot = -21.2959059488291 | etot = -17.3821173348196 876000 ekin = 1.8300189393038 | erot = 2.99586941144888 | epot = -21.3298635968753 | etot = -16.5039752461226 877000 ekin = 2.38032906471077 | erot = 2.03722695211229 | epot = -21.4152790752831 | etot = -16.99772305846 878000 ekin = 2.1293851684127 | erot = 1.75666654131943 | epot = -21.412657760354 | etot = -17.5266060506219 879000 ekin = 2.23837299177367 | erot = 2.71307243504656 | epot = -21.4006541150457 | etot = -16.4492086882254 880000 ekin = 2.68032631557358 | erot = 2.78439945590095 | epot = -21.4462782448912 | etot = -15.9815524734167 881000 ekin = 2.86810525851389 | erot = 2.35959915589951 | epot = -21.4314549447334 | etot = -16.20375053032 882000 ekin = 2.33172283615115 | erot = 2.17176020371466 | epot = -21.369535469283 | etot = -16.8660524294172 883000 ekin = 2.36331150998289 | erot = 1.97634374053965 | epot = -21.1748990104138 | etot = -16.8352437598913 884000 ekin = 2.53782271833829 | erot = 2.25243670168425 | epot = -21.0795767771653 | etot = -16.2893173571428 885000 ekin = 2.86057103069745 | erot = 2.27462544190305 | epot = -21.0782171958267 | etot = -15.9430207232262 886000 ekin = 3.17034195996096 | erot = 1.7483264672941 | epot = -21.1280719510454 | etot = -16.2094035237903 887000 ekin = 2.66023408534638 | erot = 2.49426802108019 | epot = -21.1909579488463 | etot = -16.0364558424197 888000 ekin = 2.14156056158802 | erot = 2.8306592029555 | epot = -21.2749898508176 | etot = -16.3027700862741 889000 ekin = 2.13776380125426 | erot = 2.19994227158625 | epot = -21.1902576201104 | etot = -16.8525515472699 890000 ekin = 1.76446650263826 | erot = 2.97354753014622 | epot = -21.2518724314555 | etot = -16.513858398671 891000 ekin = 1.64433607192947 | erot = 2.28044235221045 | epot = -21.3759471910581 | etot = -17.4511687669181 892000 ekin = 1.97381907006141 | erot = 2.35969977765341 | epot = -21.5200869372681 | etot = -17.1865680895533 893000 ekin = 1.77998159671209 | erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438936 894000 ekin = 2.8098996128374 | erot = 2.80337844303783 | epot = -21.6896955865519 | etot = -16.0764175306767 895000 ekin = 2.03570642281182 | erot = 2.73641442629082 | epot = -21.7763280754101 | etot = -17.0042072263074 896000 ekin = 1.6670401968188 | erot = 2.55842313387757 | epot = -21.9079691828366 | etot = -17.6825058521403 897000 ekin = 1.79364820755772 | erot = 2.35937074837064 | epot = -22.0466195733302 | etot = -17.8936006174019 898000 ekin = 1.84103348909591 | erot = 2.41596980112089 | epot = -22.0792153246985 | etot = -17.8222120344817 899000 ekin = 1.6644807831865 | erot = 3.06295573986189 | epot = -22.0050930291629 | etot = -17.2776565061145 900000 ekin = 2.15301263014261 | erot = 2.62503812958041 | epot = -21.9769631774149 | etot = -17.1989124176919 901000 ekin = 2.43323525076021 | erot = 2.69661561775584 | epot = -22.0455467285607 | etot = -16.9156958600446 902000 ekin = 2.57983518470479 | erot = 2.40634661051269 | epot = -22.0504126836938 | etot = -17.0642308884763 903000 ekin = 2.38804084084236 | erot = 2.40369143268286 | epot = -22.0548572254258 | etot = -17.2631249519006 904000 ekin = 1.99756799382411 | erot = 3.1573673373966 | epot = -22.0783783499621 | etot = -16.9234430187413 905000 ekin = 2.2804213599578 | erot = 2.20746001153528 | epot = -22.092475444409 | etot = -17.6045940729159 906000 ekin = 2.49914497220395 | erot = 1.67106173041059 | epot = -22.0649292741971 | etot = -17.8947225715826 907000 ekin = 2.3417075346135 | erot = 2.1683018981558 | epot = -21.9182395193391 | etot = -17.4082300865698 908000 ekin = 2.83101675354561 | erot = 2.39226452568031 | epot = -21.9393923471479 | etot = -16.716111067922 909000 ekin = 3.13519044247879 | erot = 2.07053636961478 | epot = -22.044039894957 | etot = -16.8383130828635 910000 ekin = 2.91492350277448 | erot = 3.54269221448407 | epot = -22.1774209001616 | etot = -15.7198051829031 911000 ekin = 1.86299522014884 | erot = 2.75425299355672 | epot = -22.2318842654016 | etot = -17.6146360516961 912000 ekin = 2.64270620869814 | erot = 1.86916034984858 | epot = -22.2816929482531 | etot = -17.7698263897064 913000 ekin = 2.45835259040075 | erot = 2.03343540339215 | epot = -22.4051980318983 | etot = -17.9134100381055 914000 ekin = 2.01630257583653 | erot = 3.01931541129967 | epot = -22.505580829989 | etot = -17.4699628428528 915000 ekin = 2.73550820750708 | erot = 2.14051989379168 | epot = -22.5067223019055 | etot = -17.6306942006067 916000 ekin = 2.38833694849903 | erot = 3.26236542376324 | epot = -22.5299732656691 | etot = -16.8792708934069 917000 ekin = 2.21211072529667 | erot = 2.24425221182158 | epot = -22.5175498112378 | etot = -18.0611868741196 918000 ekin = 2.11721632678553 | erot = 2.05681940825278 | epot = -22.4485798442659 | etot = -18.2745441092276 919000 ekin = 2.66065401645241 | erot = 2.41853759346264 | epot = -22.4819256778217 | etot = -17.4027340679067 920000 ekin = 3.26471044916533 | erot = 2.75531911342506 | epot = -22.5858600689149 | etot = -16.5658305063245 921000 ekin = 2.72028388628927 | erot = 1.96960596371279 | epot = -22.6394402751861 | etot = -17.949550425184 922000 ekin = 1.43428549123067 | erot = 1.52428475569852 | epot = -22.6914991306333 | etot = -19.7329288837041 923000 ekin = 1.67603986848274 | erot = 1.86522020655462 | epot = -22.7510571233686 | etot = -19.2097970483313 924000 ekin = 2.15000311118185 | erot = 1.53327070095754 | epot = -22.7223413241931 | etot = -19.0390675120537 925000 ekin = 2.27769316315994 | erot = 1.3558291477729 | epot = -22.6317669747038 | etot = -18.998244663771 926000 ekin = 2.00370753803371 | erot = 2.07123237010034 | epot = -22.5811533157097 | etot = -18.5062134075757 927000 ekin = 2.51631428248841 | erot = 1.98711239136865 | epot = -22.6957752134475 | etot = -18.1923485395904 928000 ekin = 2.57502157703452 | erot = 2.51449316644153 | epot = -22.8486668477059 | etot = -17.7591521042298 929000 ekin = 2.66015175923782 | erot = 1.82991995656988 | epot = -22.8894816710892 | etot = -18.3994099552814 930000 ekin = 2.41758548277495 | erot = 2.009770197394 | epot = -22.9023129289068 | etot = -18.4749572487379 931000 ekin = 3.01936517399358 | erot = 2.11115283295647 | epot = -22.8598478032753 | etot = -17.7293297963252 932000 ekin = 2.34904883629148 | erot = 1.87134929534041 | epot = -22.900230384769 | etot = -18.6798322531371 933000 ekin = 2.16775611540092 | erot = 2.83796264813669 | epot = -22.9075292968865 | etot = -17.9018105333489 934000 ekin = 2.17428610858913 | erot = 2.11891276299499 | epot = -22.9275911153102 | etot = -18.6343922437261 935000 ekin = 2.35380058127247 | erot = 2.22719757040086 | epot = -22.9178791070039 | etot = -18.3368809553306 936000 ekin = 2.29398857252167 | erot = 2.52122883801967 | epot = -23.0254587453496 | etot = -18.2102413348083 937000 ekin = 2.32405492839276 | erot = 2.82571975062453 | epot = -23.1134869099967 | etot = -17.9637122309794 938000 ekin = 2.46190818228192 | erot = 1.99586541720566 | epot = -23.1690855883854 | etot = -18.7113119888978 939000 ekin = 2.99494633358444 | erot = 2.11200579979091 | epot = -23.1621265982256 | etot = -18.0551744648502 940000 ekin = 3.76773061527755 | erot = 2.67954167018356 | epot = -23.1020260319689 | etot = -16.6547537465078 941000 ekin = 3.15108874053801 | erot = 2.26610050109568 | epot = -23.0042404655517 | etot = -17.587051223918 942000 ekin = 3.50311245643908 | erot = 1.8837360214302 | epot = -22.9671180112669 | etot = -17.5802695333976 943000 ekin = 3.82043792465856 | erot = 2.71285823250348 | epot = -22.9404059827705 | etot = -16.4071098256085 944000 ekin = 2.68278476017665 | erot = 2.75585489458161 | epot = -22.9190580774811 | etot = -17.4804184227228 945000 ekin = 2.55880828345199 | erot = 2.02741981318914 | epot = -22.8232630911495 | etot = -18.2370349945083 946000 ekin = 2.47548691870273 | erot = 1.6686405936174 | epot = -22.6586979544826 | etot = -18.5145704421625 947000 ekin = 2.41867478100658 | erot = 1.99274780926994 | epot = -22.5542133657001 | etot = -18.1427907754236 948000 ekin = 3.54970439277899 | erot = 2.57756240201337 | epot = -22.4104376157297 | etot = -16.2831708209373 949000 ekin = 2.98589976166071 | erot = 2.44208964275301 | epot = -22.1971411230011 | etot = -16.7691517185874 950000 ekin = 1.82147308870196 | erot = 3.05083899379336 | epot = -22.0435130221228 | etot = -17.1712009396274 951000 ekin = 2.20031505253436 | erot = 2.38004890424643 | epot = -22.0174402075992 | etot = -17.4370762508184 952000 ekin = 2.14165422682636 | erot = 1.67045420750586 | epot = -21.9875031647928 | etot = -18.1753947304605 953000 ekin = 2.2983346942831 | erot = 1.97349532600852 | epot = -21.9532851584682 | etot = -17.6814551381766 954000 ekin = 1.48835290094507 | erot = 3.3569245199183 | epot = -21.8812774176255 | etot = -17.0359999967622 955000 ekin = 1.87513794155827 | erot = 2.65898918540886 | epot = -21.7919528937349 | etot = -17.2578257667678 956000 ekin = 1.6947359470094 | erot = 2.15427252360417 | epot = -21.7268035908356 | etot = -17.877795120222 957000 ekin = 1.75579814865835 | erot = 1.63901039608816 | epot = -21.7007270322021 | etot = -18.3059184874556 958000 ekin = 1.59869777656518 | erot = 2.20104985114387 | epot = -21.7023937250484 | etot = -17.9026460973393 959000 ekin = 2.58438881562723 | erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396 960000 ekin = 2.53916903929275 | erot = 2.05995138561217 | epot = -21.7134163297426 | etot = -17.1142959048376 961000 ekin = 2.28282707786747 | erot = 2.18347157951508 | epot = -21.7152390799839 | etot = -17.2489404226013 962000 ekin = 1.65520100959905 | erot = 3.51416445242778 | epot = -21.7329558565077 | etot = -16.5635903944808 963000 ekin = 1.99568689924178 | erot = 1.50126173817714 | epot = -21.6847527677603 | etot = -18.1878041303414 964000 ekin = 2.18616111169191 | erot = 2.27601428306195 | epot = -21.6212716735791 | etot = -17.1590962788252 965000 ekin = 2.12688674785305 | erot = 2.31141713690627 | epot = -21.6018715374843 | etot = -17.163567652725 966000 ekin = 3.18043989665768 | erot = 3.42455452205085 | epot = -21.638305203769 | etot = -15.0333107850605 967000 ekin = 3.07300409154252 | erot = 2.17511749698304 | epot = -21.5951488445701 | etot = -16.3470272560445 968000 ekin = 2.0866315065553 | erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177 969000 ekin = 2.26951411936363 | erot = 2.21822796004341 | epot = -21.4611553284776 | etot = -16.9734132490706 970000 ekin = 2.4916739659978 | erot = 2.62083774678042 | epot = -21.4077353682587 | etot = -16.2952236554805 971000 ekin = 2.49745059610599 | erot = 2.64553775005006 | epot = -21.3712924820093 | etot = -16.2283041358532 972000 ekin = 3.2069302084461 | erot = 2.4701129448845 | epot = -21.3144344371103 | etot = -15.6373912837797 973000 ekin = 3.3593544808794 | erot = 2.62917582888825 | epot = -21.2433830591837 | etot = -15.2548527494161 974000 ekin = 2.71069552226069 | erot = 2.13944446989064 | epot = -21.1404268855179 | etot = -16.2902868933666 975000 ekin = 1.81165819781674 | erot = 2.10218924092727 | epot = -21.0499905566304 | etot = -17.1361431178864 976000 ekin = 2.36984742020937 | erot = 1.38488988265326 | epot = -20.9803229653516 | etot = -17.2255856624889 977000 ekin = 2.83728662155799 | erot = 3.02976542728586 | epot = -21.086860961914 | etot = -15.2198089130701 978000 ekin = 3.14169266917129 | erot = 3.02799812032621 | epot = -21.1408187166748 | etot = -14.9711279271773 979000 ekin = 3.63725915757345 | erot = 2.47075910077982 | epot = -21.0348329782418 | etot = -14.9268147198885 980000 ekin = 3.42622785415583 | erot = 3.24164435781271 | epot = -20.9604411583363 | etot = -14.2925689463677 981000 ekin = 2.9282364939793 | erot = 2.44516658563953 | epot = -20.999389015838 | etot = -15.6259859362192 982000 ekin = 2.04558911070081 | erot = 2.21302288881358 | epot = -21.0172581853275 | etot = -16.7586461858131 983000 ekin = 2.56053983213181 | erot = 1.98406283304104 | epot = -21.0054554868711 | etot = -16.4608528216982 984000 ekin = 2.31455025377677 | erot = 2.58584391470351 | epot = -21.0528748947299 | etot = -16.1524807262496 985000 ekin = 2.31703817263369 | erot = 2.99965025262556 | epot = -21.1270579315131 | etot = -15.8103695062538 986000 ekin = 2.05103854432386 | erot = 2.15351550911371 | epot = -21.2182405597612 | etot = -17.0136865063236 987000 ekin = 2.41899263793245 | erot = 1.58416150281503 | epot = -21.1906087726859 | etot = -17.1874546319384 988000 ekin = 2.75135283132848 | erot = 2.70498731016258 | epot = -21.09026978368 | etot = -15.6339296421889 989000 ekin = 2.29408577956131 | erot = 2.8565620534449 | epot = -21.0178170251465 | etot = -15.8671691921403 990000 ekin = 2.23414139649767 | erot = 2.58987928207186 | epot = -20.9412338597721 | etot = -16.1172131812026 991000 ekin = 2.20140095465642 | erot = 2.53421928109187 | epot = -20.8284298905317 | etot = -16.0928096547834 992000 ekin = 1.73516341340694 | erot = 2.49726908126815 | epot = -20.8981414535471 | etot = -16.665708958872 993000 ekin = 1.38883779880923 | erot = 1.96818984395136 | epot = -20.9939445972526 | etot = -17.6369169544921 994000 ekin = 1.48978908674572 | erot = 2.95636513336705 | epot = -21.0608370227911 | etot = -16.6146828026783 995000 ekin = 2.31404204513712 | erot = 1.67482961392507 | epot = -21.1264761824825 | etot = -17.1376045234203 996000 ekin = 2.8977650484701 | erot = 2.85063328331352 | epot = -21.0879631716189 | etot = -15.3395648398352 997000 ekin = 3.12980664910276 | erot = 2.14994147346884 | epot = -21.0789162715404 | etot = -15.7991681489688 998000 ekin = 2.21592279552963 | erot = 3.03017611615787 | epot = -20.9989402817529 | etot = -15.7528413700654 999000 ekin = 2.60947995309596 | erot = 1.73829419308785 | epot = -20.9136108602423 | etot = -16.5658367140585 1000000 ekin = 2.32269547490305 | erot = 2.87794942105203 | epot = -20.9071852604882 | etot = -15.7065403645331 1000000 0.10323091 -1.356822 0.050122912 -1.1615306 -8.852818e-05 Loop time of 33.1901 on 4 procs for 1000000 steps with 16 atoms Performance: 26031.848 tau/day, 30129.454 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5594 | 12.197 | 22.984 | 287.1 | 36.75 Bond | 0.088184 | 0.40908 | 0.68101 | 42.5 | 1.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0155 | 2.194 | 2.4681 | 11.3 | 6.61 Output | 1.6928e-05 | 2.3246e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2003 | 2.7296 | 5.1641 | 131.4 | 8.22 Other | | 15.66 | | | 47.19 Nlocal: 4 ave 8 max 0 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 9 ave 10 max 8 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 34.5 ave 67 max 0 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 138 Ave neighs/atom = 8.625 Ave special neighs/atom = 3.75 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* Total wall time: 0:00:33 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 index b15262b1d..366e5db67 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/input.duplex1 @@ -1,78 +1,78 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex1 set atom * mass 3.1575 group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 # NVE ensemble fix 1 all nve/dot #fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 index 481422a6f..25c705daf 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.1 @@ -1,1167 +1,1167 @@ LAMMPS (24 Mar 2017) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex1 orthogonal box = (-20 -20 -20) to (20 20 20) 1 by 1 by 1 MPI processor grid reading atoms ... 10 atoms reading velocities ... 10 velocities 10 ellipsoids scanning bonds ... 2 = max bonds/atom reading bonds ... 8 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors set atom * mass 3.1575 10 settings made for mass group all type 1 4 10 atoms in group all # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 # NVE ensemble fix 1 all nve/dot #fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.6274 ghost atom cutoff = 2.6274 binsize = 1.3137, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna2/stk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna2/hbond, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna2/xstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna2/coaxstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (6) pair oxdna2/dh, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 3000 ekin = 0.00995035259649285 | erot = 0.0381961780846484 | epot = -14.6656605650904 | etot = -14.6175140344093 4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 7000 ekin = 0.0483200640564843 | erot = 0.192565862515508 | epot = -14.8583999612756 | etot = -14.6175140347036 8000 ekin = 0.0604312317605998 | erot = 0.244417870131508 | epot = -14.9223631366883 | etot = -14.6175140347962 9000 ekin = 0.0727907119671751 | erot = 0.299521949931839 | epot = -14.989826696789 | etot = -14.6175140348899 10000 ekin = 0.0850022498875221 | erot = 0.356777997217902 | epot = -15.0592942820869 | etot = -14.6175140349815 11000 ekin = 0.0966857134041704 | erot = 0.415102860829614 | epot = -15.1293026093013 | etot = -14.6175140350675 12000 ekin = 0.107492790688446 | erot = 0.473466334178045 | epot = -15.1984731600115 | etot = -14.617514035145 13000 ekin = 0.117121180381715 | erot = 0.530923485009724 | epot = -15.2655587006029 | etot = -14.6175140352115 14000 ekin = 0.125326348459166 | erot = 0.586641324447693 | epot = -15.329481708172 | etot = -14.6175140352651 15000 ekin = 0.131930017119452 | erot = 0.639918104234695 | epot = -15.389362156659 | etot = -14.6175140353048 16000 ekin = 0.136824741331535 | erot = 0.690194029501056 | epot = -15.4445328061632 | etot = -14.6175140353306 17000 ekin = 0.139974218116303 | erot = 0.73705286614779 | epot = -15.4945411196072 | etot = -14.6175140353432 18000 ekin = 0.141409342139924 | erot = 0.780214750583505 | epot = -15.5391381280674 | etot = -14.617514035344 19000 ekin = 0.14122042490348 | erot = 0.819521373491594 | epot = -15.5782558337303 | etot = -14.6175140353352 20000 ekin = 0.139546371890615 | erot = 0.854915474127934 | epot = -15.6119758813378 | etot = -14.6175140353193 21000 ekin = 0.136561897558623 | erot = 0.886417110947779 | epot = -15.6404930438051 | etot = -14.6175140352987 22000 ekin = 0.132464002543739 | erot = 0.914099368829953 | epot = -15.6640774066495 | etot = -14.6175140352758 23000 ekin = 0.127458921012922 | erot = 0.938065991541773 | epot = -15.6830389478072 | etot = -14.6175140352525 24000 ekin = 0.121750582423385 | erot = 0.958432936326242 | epot = -15.6976975539802 | etot = -14.6175140352305 25000 ekin = 0.115531361418989 | erot = 0.97531514293118 | epot = -15.7083605395609 | etot = -14.6175140352107 26000 ekin = 0.108975565586104 | erot = 0.988819027952036 | epot = -15.7153086287315 | etot = -14.6175140351934 27000 ekin = 0.102235785319049 | erot = 0.999040485514132 | epot = -15.7187903060115 | etot = -14.6175140351783 28000 ekin = 0.095441943431881 | erot = 1.00606759140964 | epot = -15.7190235700066 | etot = -14.6175140351651 29000 ekin = 0.0887026587343887 | erot = 1.00998681843601 | epot = -15.7162035123233 | etot = -14.6175140351529 30000 ekin = 0.0821083868014372 | erot = 1.01089138149893 | epot = -15.7105138034411 | etot = -14.6175140351407 31000 ekin = 0.0757357206087773 | erot = 1.00889031641317 | epot = -15.7021400721498 | etot = -14.6175140351278 32000 ekin = 0.0696522149388972 | erot = 1.00411701389994 | epot = -15.691283263952 | etot = -14.6175140351132 33000 ekin = 0.0639211300028632 | erot = 0.996736133735177 | epot = -15.6781712988344 | etot = -14.6175140350964 34000 ekin = 0.0586055597939536 | erot = 0.986948071943124 | epot = -15.6630676668141 | etot = -14.617514035077 35000 ekin = 0.0537715085519321 | erot = 0.97499041461744 | epot = -15.6462759582244 | etot = -14.617514035055 36000 ekin = 0.0494895953264297 | erot = 0.961136064967259 | epot = -15.6281396953245 | etot = -14.6175140350308 37000 ekin = 0.0458351949405726 | erot = 0.945687966086967 | epot = -15.6090371960325 | etot = -14.617514035005 38000 ekin = 0.0428869588016531 | erot = 0.928970560852795 | epot = -15.5893715546332 | etot = -14.6175140349787 39000 ekin = 0.0407237982122988 | erot = 0.9113183396798 | epot = -15.5695561728451 | etot = -14.617514034953 40000 ekin = 0.0394205547754457 | erot = 0.893062038097747 | epot = -15.5499966278026 | etot = -14.6175140349294 41000 ekin = 0.0390427256107104 | erot = 0.874513269990878 | epot = -15.5310700305109 | etot = -14.6175140349093 42000 ekin = 0.0396407506458402 | erot = 0.855948622306271 | epot = -15.5131034078461 | etot = -14.617514034894 43000 ekin = 0.0412444930542154 | erot = 0.837594480923697 | epot = -15.4963530088628 | etot = -14.6175140348849 44000 ekin = 0.0438586280730372 | erot = 0.819614069272971 | epot = -15.4809867322287 | etot = -14.6175140348826 45000 ekin = 0.0474596621516281 | erot = 0.802098297010783 | epot = -15.4670719940501 | etot = -14.6175140348877 46000 ekin = 0.0519951857192148 | erot = 0.785061947877571 | epot = -15.4545711684965 | etot = -14.6175140348997 47000 ekin = 0.0573856747191636 | erot = 0.76844639238657 | epot = -15.4433461020232 | etot = -14.6175140349174 48000 ekin = 0.0635286843632004 | erot = 0.75212933501618 | epot = -15.433172054319 | etot = -14.6175140349396 49000 ekin = 0.070304673538874 | erot = 0.735941123250837 | epot = -15.4237598317539 | etot = -14.6175140349642 50000 ekin = 0.0775831019857076 | erot = 0.719686007781425 | epot = -15.4147831447563 | etot = -14.6175140349892 51000 ekin = 0.0852270843845694 | erot = 0.703165726695028 | epot = -15.4059068460928 | etot = -14.6175140350132 52000 ekin = 0.0930950223451647 | erot = 0.686202231166125 | epot = -15.396811288546 | etot = -14.6175140350347 53000 ekin = 0.101038429252995 | erot = 0.668656546988927 | epot = -15.3872090112954 | etot = -14.6175140350535 54000 ekin = 0.10889654098061 | erot = 0.650441726174306 | epot = -15.3768523022246 | etot = -14.6175140350697 55000 ekin = 0.116489881626234 | erot = 0.631529329348001 | epot = -15.3655332460579 | etot = -14.6175140350836 56000 ekin = 0.12361610349192 | erot = 0.611950383382611 | epot = -15.35308052197 | etot = -14.6175140350954 57000 ekin = 0.130051530401153 | erot = 0.591792721317295 | epot = -15.3393582868232 | etot = -14.6175140351048 58000 ekin = 0.135560625193501 | erot = 0.571196690673292 | epot = -15.3242713509773 | etot = -14.6175140351105 59000 ekin = 0.139913350827135 | erot = 0.550350463180279 | epot = -15.307777849119 | etot = -14.6175140351115 60000 ekin = 0.142907875045794 | erot = 0.529485019662529 | epot = -15.2899069298147 | etot = -14.6175140351063 61000 ekin = 0.144394224777542 | erot = 0.508867904998907 | epot = -15.2707761648706 | etot = -14.6175140350941 62000 ekin = 0.144294003785763 | erot = 0.488794507592477 | epot = -15.2506025464531 | etot = -14.6175140350748 63000 ekin = 0.142612256998146 | erot = 0.469576039421557 | epot = -15.2297023314688 | etot = -14.6175140350491 64000 ekin = 0.139439544726902 | erot = 0.45152434495459 | epot = -15.2084779247003 | etot = -14.6175140350188 65000 ekin = 0.134944526553566 | erot = 0.434934714913839 | epot = -15.1873932764535 | etot = -14.6175140349861 66000 ekin = 0.129359146358223 | erot = 0.420068607767106 | epot = -15.1669417890788 | etot = -14.6175140349535 67000 ekin = 0.122959458764236 | erot = 0.407138362059705 | epot = -15.1476118557469 | etot = -14.617514034923 68000 ekin = 0.116045210525559 | erot = 0.396295631876262 | epot = -15.1298548772986 | etot = -14.6175140348968 69000 ekin = 0.108920722072365 | erot = 0.38762458997195 | epot = -15.1140593469202 | etot = -14.6175140348758 70000 ekin = 0.101878740729572 | erot = 0.381140173640836 | epot = -15.1005329492313 | etot = -14.6175140348609 71000 ekin = 0.0951880561484016 | erot = 0.376791007701538 | epot = -15.0894930987019 | etot = -14.617514034852 72000 ekin = 0.0890849677261927 | erot = 0.374466237250371 | epot = -15.0810652398255 | etot = -14.6175140348489 73000 ekin = 0.0837682427021612 | erot = 0.374005347599889 | epot = -15.0752876251531 | etot = -14.617514034851 74000 ekin = 0.0793969849744096 | erot = 0.375210076750601 | epot = -15.0721210965825 | etot = -14.6175140348575 75000 ekin = 0.0760907865069267 | erot = 0.377857644572265 | epot = -15.0714624659463 | etot = -14.6175140348671 76000 ekin = 0.0739315834908328 | erot = 0.381714646755152 | epot = -15.0731602651247 | etot = -14.6175140348788 77000 ekin = 0.0729667273608161 | erot = 0.386551032956121 | epot = -15.0770317952083 | etot = -14.6175140348914 78000 ekin = 0.073212865507933 | erot = 0.392153586683229 | epot = -15.0828804870951 | etot = -14.617514034904 79000 ekin = 0.074660287835072 | erot = 0.398338263929461 | epot = -15.09051258668 | etot = -14.6175140349155 80000 ekin = 0.0772774298944847 | erot = 0.404960669863083 | epot = -15.0997521346826 | etot = -14.6175140349251 81000 ekin = 0.0810152396746107 | erot = 0.411923913359048 | epot = -15.1104531879657 | etot = -14.617514034932 82000 ekin = 0.0858111278279411 | erot = 0.419183131304986 | epot = -15.1225082940691 | etot = -14.6175140349362 83000 ekin = 0.0915922459205373 | erot = 0.426746154030553 | epot = -15.1358524348887 | etot = -14.6175140349376 84000 ekin = 0.0982778862653023 | erot = 0.434670094582779 | epot = -15.1504620157846 | etot = -14.6175140349365 85000 ekin = 0.105780875252123 | erot = 0.443054055542032 | epot = -15.1663489657278 | etot = -14.6175140349337 86000 ekin = 0.114007936320491 | erot = 0.452028591870552 | epot = -15.183550563121 | etot = -14.6175140349299 87000 ekin = 0.122859117093021 | erot = 0.461742961599068 | epot = -15.2021161136185 | etot = -14.6175140349264 88000 ekin = 0.132226490250365 | erot = 0.472351454260961 | epot = -15.2220919794351 | etot = -14.6175140349238 89000 ekin = 0.14199243043518 | erot = 0.484000150228927 | epot = -15.2435066155872 | etot = -14.6175140349231 90000 ekin = 0.152027823848745 | erot = 0.49681531383988 | epot = -15.2663571726137 | etot = -14.6175140349251 91000 ekin = 0.162190574344125 | erot = 0.510894287760631 | epot = -15.2905988970349 | etot = -14.6175140349302 92000 ekin = 0.172324730223241 | erot = 0.526299304076712 | epot = -15.3161380692387 | etot = -14.6175140349387 93000 ekin = 0.182260479602514 | erot = 0.543054150883983 | epot = -15.342828665437 | etot = -14.6175140349505 94000 ekin = 0.191815166424497 | erot = 0.561143224560487 | epot = -15.3704724259505 | etot = -14.6175140349655 95000 ekin = 0.200795384589871 | erot = 0.580512230413669 | epot = -15.398821649987 | etot = -14.6175140349834 96000 ekin = 0.209000133284301 | erot = 0.601069706845445 | epot = -15.4275838751336 | etot = -14.6175140350039 97000 ekin = 0.216224974983076 | erot = 0.622688639933065 | epot = -15.4564276499427 | etot = -14.6175140350266 98000 ekin = 0.222267131485452 | erot = 0.645207670246426 | epot = -15.4849888367829 | etot = -14.617514035051 99000 ekin = 0.226931474008822 | erot = 0.668431711040234 | epot = -15.5128772201258 | etot = -14.6175140350768 100000 ekin = 0.230037392185194 | erot = 0.692132125756912 | epot = -15.5396835530455 | etot = -14.6175140351034 101000 ekin = 0.231426538774339 | erot = 0.716046886549487 | epot = -15.5649874604541 | etot = -14.6175140351302 102000 ekin = 0.230971416186116 | erot = 0.739881303910906 | epot = -15.5883667552535 | etot = -14.6175140351565 103000 ekin = 0.228584676860968 | erot = 0.763309953365433 | epot = -15.6094086654079 | etot = -14.6175140351815 104000 ekin = 0.224228843046698 | erot = 0.785980326921886 | epot = -15.6277232051725 | etot = -14.6175140352039 105000 ekin = 0.217925953180593 | erot = 0.807518535460022 | epot = -15.6429585238635 | etot = -14.6175140352229 106000 ekin = 0.209766205881976 | erot = 0.827537066837565 | epot = -15.6548173079567 | etot = -14.6175140352372 107000 ekin = 0.19991466311948 | erot = 0.845644346598459 | epot = -15.6630730449638 | etot = -14.6175140352459 108000 ekin = 0.188614735691129 | erot = 0.861455562303715 | epot = -15.6675843332431 | etot = -14.6175140352483 109000 ekin = 0.176187061061687 | erot = 0.874603999194433 | epot = -15.6683050955002 | etot = -14.6175140352441 110000 ekin = 0.163022626611995 | erot = 0.88475208463374 | epot = -15.6652887464792 | etot = -14.6175140352335 111000 ekin = 0.14956938211077 | erot = 0.89160140093568 | epot = -15.6586848182637 | etot = -14.6175140352173 112000 ekin = 0.136312261124986 | erot = 0.8949011206007 | epot = -15.6487274169225 | etot = -14.6175140351968 113000 ekin = 0.123747404857758 | erot = 0.894454602033368 | epot = -15.6357160420648 | etot = -14.6175140351736 114000 ekin = 0.112352324429831 | erot = 0.890124196452667 | epot = -15.6199905560322 | etot = -14.6175140351497 115000 ekin = 0.102554569787556 | erot = 0.881834585426713 | epot = -15.6019031903412 | etot = -14.6175140351269 116000 ekin = 0.0947020047096738 | erot = 0.869575126614186 | epot = -15.5817911664307 | etot = -14.6175140351068 117000 ekin = 0.0890378681937318 | erot = 0.853401690493949 | epot = -15.559953593778 | etot = -14.6175140350903 118000 ekin = 0.0856833736308548 | erot = 0.833438318818926 | epot = -15.5366357275277 | etot = -14.6175140350779 119000 ekin = 0.0846297171118248 | erot = 0.809878764032089 | epot = -15.5120225162133 | etot = -14.6175140350694 120000 ekin = 0.0857402026936468 | erot = 0.782987649501416 | epot = -15.4862418872589 | etot = -14.6175140350638 121000 ekin = 0.088761978164944 | erot = 0.753100709615785 | epot = -15.4593767228408 | etot = -14.61751403506 122000 ekin = 0.0933458418336512 | erot = 0.720623403982127 | epot = -15.4314832808722 | etot = -14.6175140350564 123000 ekin = 0.0990718975139699 | erot = 0.68602719834959 | epot = -15.4026131309152 | etot = -14.6175140350516 124000 ekin = 0.105478567535099 | erot = 0.649842971567299 | epot = -15.3728355741467 | etot = -14.6175140350443 125000 ekin = 0.112092583657528 | erot = 0.61265130691034 | epot = -15.3422579256011 | etot = -14.6175140350332 126000 ekin = 0.118457948670349 | erot = 0.575069793125981 | epot = -15.3110417768144 | etot = -14.617514035018 127000 ekin = 0.124162352097832 | erot = 0.537737821903371 | epot = -15.2794142089993 | etot = -14.6175140349981 128000 ekin = 0.128860000475183 | erot = 0.501299660072983 | epot = -15.2476736955218 | etot = -14.6175140349736 129000 ekin = 0.132290197681538 | erot = 0.466386755141783 | epot = -15.2161909877681 | etot = -14.6175140349448 130000 ekin = 0.134291248323408 | erot = 0.433600287194685 | epot = -15.1854055704302 | etot = -14.6175140349121 131000 ekin = 0.134809368079367 | erot = 0.403494917851113 | epot = -15.1558183208069 | etot = -14.6175140348764 132000 ekin = 0.133902311413259 | erot = 0.376564532721602 | epot = -15.1279808789733 | etot = -14.6175140348385 133000 ekin = 0.131737425950174 | erot = 0.353230559449875 | epot = -15.1024820201993 | etot = -14.6175140347993 134000 ekin = 0.128583872250139 | erot = 0.333833200745338 | epot = -15.0799311077557 | etot = -14.6175140347602 135000 ekin = 0.124798858319487 | erot = 0.31862567876175 | epot = -15.0609385718037 | etot = -14.6175140347224 136000 ekin = 0.12080796695122 | erot = 0.307771366705934 | epot = -15.0460933683448 | etot = -14.6175140346877 137000 ekin = 0.117080018573556 | erot = 0.301343503849859 | epot = -15.0359375570811 | etot = -14.6175140346577 138000 ekin = 0.114097404451637 | erot = 0.299327064918768 | epot = -15.0309385040046 | etot = -14.6175140346342 139000 ekin = 0.112323403877397 | erot = 0.301622293047273 | epot = -15.0314597315437 | etot = -14.6175140346191 140000 ekin = 0.112168587317134 | erot = 0.308049410073558 | epot = -15.0377320320047 | etot = -14.617514034614 141000 ekin = 0.113958896787483 | erot = 0.318354084563277 | epot = -15.0498270159712 | etot = -14.6175140346204 142000 ekin = 0.117908250110044 | erot = 0.332213334114174 | epot = -15.0676356188633 | etot = -14.6175140346391 143000 ekin = 0.124098500240116 | erot = 0.349241744868859 | epot = -15.0908542797794 | etot = -14.6175140346704 144000 ekin = 0.132469049162244 | erot = 0.36899804234383 | epot = -15.1189811262199 | etot = -14.6175140347138 145000 ekin = 0.142817534773294 | erot = 0.390992018433025 | epot = -15.1513235879745 | etot = -14.6175140347682 146000 ekin = 0.154812002594044 | erot = 0.414692148538822 | epot = -15.1870181859643 | etot = -14.6175140348315 147000 ekin = 0.168013608208165 | erot = 0.43953414756317 | epot = -15.2250617906724 | etot = -14.6175140349011 148000 ekin = 0.181907755044192 | erot = 0.46493071599216 | epot = -15.2643525060103 | etot = -14.617514034974 149000 ekin = 0.195940689918404 | erot = 0.490282644230507 | epot = -15.3037373691959 | etot = -14.6175140350469 150000 ekin = 0.209558115498161 | erot = 0.514991307802203 | epot = -15.3420634584171 | etot = -14.6175140351168 151000 ekin = 0.222242375358722 | erot = 0.538472447669863 | epot = -15.3782288582089 | etot = -14.6175140351803 152000 ekin = 0.233545181100895 | erot = 0.560170967504241 | epot = -15.4112301838403 | etot = -14.6175140352351 153000 ekin = 0.243113638171897 | erot = 0.579575715963473 | epot = -15.4402033894145 | etot = -14.6175140352791 154000 ekin = 0.250708030719563 | erot = 0.596234520730074 | epot = -15.4644565867606 | etot = -14.617514035311 155000 ekin = 0.256210874594961 | erot = 0.609768185048496 | epot = -15.4834930949732 | etot = -14.6175140353298 156000 ekin = 0.259627463842806 | erot = 0.619882772314079 | epot = -15.4970242714923 | etot = -14.6175140353354 157000 ekin = 0.26107875673392 | erot = 0.626379517381585 | epot = -15.5049723094438 | etot = -14.6175140353283 158000 ekin = 0.260787877594978 | erot = 0.629161788909624 | epot = -15.5074637018139 | etot = -14.6175140353093 159000 ekin = 0.259061752299553 | erot = 0.628238692725195 | epot = -15.5048144803046 | etot = -14.6175140352799 160000 ekin = 0.256269476948141 | erot = 0.623725097357881 | epot = -15.4975086095477 | etot = -14.6175140352417 161000 ekin = 0.252818974262866 | erot = 0.615838055765116 | epot = -15.4861710652245 | etot = -14.6175140351965 162000 ekin = 0.249133354781009 | erot = 0.604889772114047 | epot = -15.4715371620415 | etot = -14.6175140351465 163000 ekin = 0.245628201594233 | erot = 0.591277407066157 | epot = -15.4544196437542 | etot = -14.6175140350938 164000 ekin = 0.242690765770646 | erot = 0.5754701254003 | epot = -15.4356749262112 | etot = -14.6175140350402 165000 ekin = 0.240661818237773 | erot = 0.557993868664013 | epot = -15.4161697218898 | etot = -14.617514034988 166000 ekin = 0.239820672159938 | erot = 0.539414388849556 | epot = -15.3967490959484 | etot = -14.6175140349389 167000 ekin = 0.24037368261711 | erot = 0.520319112884873 | epot = -15.3782068303964 | etot = -14.6175140348944 168000 ekin = 0.24244635767351 | erot = 0.501298426047331 | epot = -15.3612588185771 | etot = -14.6175140348562 169000 ekin = 0.246079081489649 | erot = 0.482926967022199 | epot = -15.3465200833372 | etot = -14.6175140348253 170000 ekin = 0.2512263556708 | erot = 0.465745518941327 | epot = -15.334485909415 | etot = -14.6175140348028 171000 ekin = 0.257759407502687 | erot = 0.450244072412507 | epot = -15.3255175147045 | etot = -14.6175140347893 172000 ekin = 0.265471962315305 | erot = 0.436846557572436 | epot = -15.3198325546728 | etot = -14.617514034785 173000 ekin = 0.274088992052948 | erot = 0.425897760801831 | epot = -15.3175007876449 | etot = -14.6175140347901 174000 ekin = 0.283278228108448 | erot = 0.417652965987037 | epot = -15.3184452288997 | etot = -14.6175140348042 175000 ekin = 0.292664164217591 | erot = 0.412270652066437 | epot = -15.3224488511105 | etot = -14.6175140348264 176000 ekin = 0.301844276744599 | erot = 0.409808663992694 | epot = -15.3291669755931 | etot = -14.6175140348558 177000 ekin = 0.310407103278429 | erot = 0.410224178772685 | epot = -15.3381453169418 | etot = -14.6175140348907 178000 ekin = 0.317951707449239 | erot = 0.413377690532346 | epot = -15.3488434329111 | etot = -14.6175140349295 179000 ekin = 0.324107901132174 | erot = 0.419041092198358 | epot = -15.3606630283006 | etot = -14.6175140349701 180000 ekin = 0.328556397749118 | erot = 0.426909726006353 | epot = -15.3729801587658 | etot = -14.6175140350103 181000 ekin = 0.331047834154798 | erot = 0.436618006901549 | epot = -15.3851798761042 | etot = -14.6175140350478 182000 ekin = 0.331419420115411 | erot = 0.447757936313848 | epot = -15.3966913915096 | etot = -14.6175140350804 183000 ekin = 0.329607792338432 | erot = 0.459899520064776 | epot = -15.4070213475094 | etot = -14.6175140351062 184000 ekin = 0.325656516855951 | erot = 0.472611792132538 | epot = -15.4157823441122 | etot = -14.6175140351237 185000 ekin = 0.319716934488103 | erot = 0.485483030926984 | epot = -15.4227140005474 | etot = -14.6175140351323 186000 ekin = 0.312041347783061 | erot = 0.498138700397667 | epot = -15.4276940833127 | etot = -14.6175140351319 187000 ekin = 0.302968200961952 | erot = 0.510255791848641 | epot = -15.4307380279341 | etot = -14.6175140351235 188000 ekin = 0.292899787357099 | erot = 0.521572552051206 | epot = -15.4319863745165 | etot = -14.6175140351082 189000 ekin = 0.282274048056294 | erot = 0.531893031493142 | epot = -15.4316811146379 | etot = -14.6175140350885 190000 ekin = 0.271533034589587 | erot = 0.541086413296707 | epot = -15.4301334829529 | etot = -14.6175140350666 191000 ekin = 0.261091384545769 | erot = 0.54908161018572 | epot = -15.4276870297764 | etot = -14.6175140350449 192000 ekin = 0.251308489708551 | erot = 0.555858063434352 | epot = -15.4246805881686 | etot = -14.6175140350257 193000 ekin = 0.242467771120031 | erot = 0.561433978654736 | epot = -15.4214157847852 | etot = -14.6175140350104 194000 ekin = 0.2347655816246 | erot = 0.565853352187793 | epot = -15.4181329688123 | etot = -14.6175140349999 195000 ekin = 0.228310848061445 | erot = 0.569173077812631 | epot = -15.4149979608682 | etot = -14.6175140349941 196000 ekin = 0.223134890550306 | erot = 0.57145120860725 | epot = -15.4121001341502 | etot = -14.6175140349926 197000 ekin = 0.219209242156003 | erot = 0.572737138233763 | epot = -15.409460415384 | etot = -14.6175140349943 198000 ekin = 0.216468062809104 | erot = 0.573064123808166 | epot = -15.4070462216152 | etot = -14.6175140349979 199000 ekin = 0.214831137522652 | erot = 0.572444258403913 | epot = -15.4047894309289 | etot = -14.6175140350023 200000 ekin = 0.214223573902254 | erot = 0.57086576066316 | epot = -15.4026033695722 | etot = -14.6175140350067 201000 ekin = 0.214589119166907 | erot = 0.568292309386801 | epot = -15.4003954635645 | etot = -14.6175140350107 202000 ekin = 0.215895325602457 | erot = 0.564664121433424 | epot = -15.3980734820503 | etot = -14.6175140350145 203000 ekin = 0.218130347570136 | erot = 0.559900543318492 | epot = -15.395544925907 | etot = -14.6175140350184 204000 ekin = 0.221292667473869 | erot = 0.553904074217835 | epot = -15.3927107767149 | etot = -14.6175140350232 205000 ekin = 0.225376258610798 | erot = 0.546565915588112 | epot = -15.3894562092286 | etot = -14.6175140350297 206000 ekin = 0.230354397529151 | erot = 0.537773288683187 | epot = -15.3856417212507 | etot = -14.6175140350384 207000 ekin = 0.236165428414771 | erot = 0.527418806929786 | epot = -15.3810982703936 | etot = -14.617514035049 208000 ekin = 0.242703261860427 | erot = 0.515412077175151 | epot = -15.3756293740966 | etot = -14.617514035061 209000 ekin = 0.249814382550021 | erot = 0.501693407691568 | epot = -15.3690218253148 | etot = -14.6175140350732 210000 ekin = 0.257301864855649 | erot = 0.486249049965564 | epot = -15.361064949905 | etot = -14.6175140350838 211000 ekin = 0.264935635394273 | erot = 0.469126912720557 | epot = -15.3515765832057 | etot = -14.6175140350909 212000 ekin = 0.272467183646406 | erot = 0.450451153648061 | epot = -15.3404323723872 | etot = -14.6175140350927 213000 ekin = 0.279646306736793 | erot = 0.430433702677846 | epot = -15.3275940445023 | etot = -14.6175140350876 214000 ekin = 0.286237611276688 | erot = 0.409381288017783 | epot = -15.3131329343691 | etot = -14.6175140350746 215000 ekin = 0.292034643872632 | erot = 0.387696263734527 | epot = -15.2972449426606 | etot = -14.6175140350534 216000 ekin = 0.296870258152624 | erot = 0.365870567411729 | epot = -15.2802548605889 | etot = -14.6175140350245 217000 ekin = 0.300622666324868 | erot = 0.344472695102956 | epot = -15.2626093964168 | etot = -14.617514034989 218000 ekin = 0.303217269541043 | erot = 0.324128407398458 | epot = -15.2448597118882 | etot = -14.6175140349487 219000 ekin = 0.304624843911682 | erot = 0.305496496152239 | epot = -15.2276353749694 | etot = -14.6175140349055 220000 ekin = 0.304856982073792 | erot = 0.289241221676068 | epot = -15.2116122386118 | etot = -14.6175140348619 221000 ekin = 0.303959749544065 | erot = 0.276003133762455 | epot = -15.1974769181266 | etot = -14.61751403482 222000 ekin = 0.302006434070655 | erot = 0.266369862265548 | epot = -15.1858903311184 | etot = -14.6175140347822 223000 ekin = 0.299090105490396 | erot = 0.260848208954625 | epot = -15.1774523491954 | etot = -14.6175140347503 224000 ekin = 0.29531650374511 | erot = 0.259838588557332 | epot = -15.1726691270288 | etot = -14.6175140347264 225000 ekin = 0.290797600317434 | erot = 0.263612591735795 | epot = -15.1719242267649 | etot = -14.6175140347117 226000 ekin = 0.285646103232653 | erot = 0.272294318080247 | epot = -15.1754544560203 | etot = -14.6175140347074 227000 ekin = 0.279971018689074 | erot = 0.285846075011501 | epot = -15.1833311284151 | etot = -14.6175140347145 228000 ekin = 0.273874374727583 | erot = 0.304059069119542 | epot = -15.1954474785804 | etot = -14.6175140347333 229000 ekin = 0.267449174159942 | erot = 0.326549807965912 | epot = -15.2115130168895 | etot = -14.6175140347636 230000 ekin = 0.260778614118952 | erot = 0.352763004039877 | epot = -15.2310556529637 | etot = -14.6175140348048 231000 ekin = 0.253936564976955 | erot = 0.381981763344646 | epot = -15.2534323631772 | etot = -14.6175140348556 232000 ekin = 0.24698923084228 | erot = 0.413345683736504 | epot = -15.2778489494931 | etot = -14.6175140349143 233000 ekin = 0.239997814735683 | erot = 0.445877135783545 | epot = -15.3033889854978 | etot = -14.6175140349785 234000 ekin = 0.233021891669698 | erot = 0.478515439398703 | epot = -15.3290513661138 | etot = -14.6175140350454 235000 ekin = 0.226123071286244 | erot = 0.510157919201248 | epot = -15.3537950255994 | etot = -14.6175140351119 236000 ekin = 0.219368436952614 | erot = 0.539706010633753 | epot = -15.3765884827609 | etot = -14.6175140351745 237000 ekin = 0.212833212708479 | erot = 0.566113832023268 | epot = -15.3964610799618 | etot = -14.6175140352301 238000 ekin = 0.206602165162757 | erot = 0.588436180449468 | epot = -15.412552380888 | etot = -14.6175140352757 239000 ekin = 0.200769360307635 | erot = 0.605872583258753 | epot = -15.4241559788757 | etot = -14.6175140353093 240000 ekin = 0.195436190928488 | erot = 0.617803458378408 | epot = -15.4307536846362 | etot = -14.6175140353293 241000 ekin = 0.190707920284559 | erot = 0.623817360381655 | epot = -15.4320393160013 | etot = -14.6175140353351 242000 ekin = 0.186689132523883 | erot = 0.623726737660644 | epot = -15.4279299055112 | etot = -14.6175140353267 243000 ekin = 0.18347888087463 | erot = 0.61757185737741 | epot = -15.418564773557 | etot = -14.617514035305 244000 ekin = 0.181166166759762 | erot = 0.60561292371356 | epot = -15.4042931257446 | etot = -14.6175140352713 245000 ekin = 0.179826690515581 | erot = 0.588311983398978 | epot = -15.3856527091421 | etot = -14.6175140352276 246000 ekin = 0.179521473344392 | erot = 0.566306329740652 | epot = -15.3633418382609 | etot = -14.6175140351758 247000 ekin = 0.180297726608685 | erot = 0.54037552872489 | epot = -15.3381872904519 | etot = -14.6175140351184 248000 ekin = 0.182192022180427 | erot = 0.511404282992934 | epot = -15.3111103402306 | etot = -14.6175140350572 249000 ekin = 0.185235475058219 | erot = 0.480343275338998 | epot = -15.2830927853917 | etot = -14.6175140349945 250000 ekin = 0.18946032457762 | erot = 0.448169956263045 | epot = -15.2551443157728 | etot = -14.6175140349321 251000 ekin = 0.194907020011059 | erot = 0.415851007133659 | epot = -15.2282720620165 | etot = -14.6175140348718 252000 ekin = 0.201630699422451 | erot = 0.384307951122869 | epot = -15.2034526853603 | etot = -14.617514034815 253000 ekin = 0.209705815254746 | erot = 0.354387113740477 | epot = -15.1816069637584 | etot = -14.6175140347632 254000 ekin = 0.219227629545986 | erot = 0.326834860919931 | epot = -15.1635765251836 | etot = -14.6175140347177 255000 ekin = 0.230309407956005 | erot = 0.302278768995696 | epot = -15.1501022116313 | etot = -14.6175140346796 256000 ekin = 0.243074422920893 | erot = 0.281215109558497 | epot = -15.1418035671295 | etot = -14.6175140346501 257000 ekin = 0.257642364628865 | erot = 0.264002762945737 | epot = -15.139159162205 | etot = -14.6175140346304 258000 ekin = 0.274110461102935 | erot = 0.250863404057276 | epot = -15.1424878997817 | etot = -14.6175140346215 259000 ekin = 0.292530483428745 | erot = 0.241887528332562 | epot = -15.1519320463858 | etot = -14.6175140346245 260000 ekin = 0.312883750214262 | erot = 0.237045600990929 | epot = -15.167443385845 | etot = -14.6175140346398 261000 ekin = 0.335057071665646 | erot = 0.23620332462488 | epot = -15.1887744309582 | etot = -14.6175140346677 262000 ekin = 0.358823075932977 | erot = 0.239139750883904 | epot = -15.2154768615246 | etot = -14.6175140347077 263000 ekin = 0.383828346058697 | erot = 0.24556675356939 | epot = -15.2469091343868 | etot = -14.6175140347588 264000 ekin = 0.409592161639846 | erot = 0.25514829095879 | epot = -15.2822544874178 | etot = -14.6175140348192 265000 ekin = 0.435517425641053 | erot = 0.267517972446926 | epot = -15.3205494329745 | etot = -14.6175140348865 266000 ekin = 0.460913759434934 | erot = 0.28229374222826 | epot = -15.3607215366211 | etot = -14.6175140349579 267000 ekin = 0.485031075314244 | erot = 0.299088986461549 | epot = -15.4016340968062 | etot = -14.6175140350304 268000 ekin = 0.507100517474285 | erot = 0.317519986657596 | epot = -15.4421345392328 | etot = -14.6175140351009 269000 ekin = 0.526378761164296 | erot = 0.337210258004039 | epot = -15.4811030543346 | etot = -14.6175140351662 270000 ekin = 0.542191399558024 | erot = 0.357792786171182 | epot = -15.5174982209533 | etot = -14.6175140352241 271000 ekin = 0.55397150127625 | erot = 0.378911394713957 | epot = -15.5503969312626 | etot = -14.6175140352724 272000 ekin = 0.561290243477908 | erot = 0.400222387434508 | epot = -15.579026666222 | etot = -14.6175140353095 273000 ekin = 0.563877614618957 | erot = 0.421397250044594 | epot = -15.6027888999983 | etot = -14.6175140353347 274000 ekin = 0.561632338448697 | erot = 0.442126671656052 | epot = -15.6212730454525 | etot = -14.6175140353478 275000 ekin = 0.554621238225524 | erot = 0.462125606775959 | epot = -15.6342608803503 | etot = -14.6175140353488 276000 ekin = 0.543069132888247 | erot = 0.481138682332307 | epot = -15.6417218505594 | etot = -14.6175140353389 277000 ekin = 0.527340979966703 | erot = 0.498945052082944 | epot = -15.6438000673687 | etot = -14.617514035319 278000 ekin = 0.507918337218215 | erot = 0.515361832412993 | epot = -15.6407942049222 | etot = -14.617514035291 279000 ekin = 0.485372319602766 | erot = 0.53024547360125 | epot = -15.6331318284605 | etot = -14.6175140352565 280000 ekin = 0.460335116507262 | erot = 0.543490744710295 | epot = -15.6213398964351 | etot = -14.6175140352175 281000 ekin = 0.433471859961099 | erot = 0.555027349455695 | epot = -15.606013244593 | etot = -14.6175140351762 282000 ekin = 0.405454262481042 | erot = 0.564814480005611 | epot = -15.5877827776215 | etot = -14.6175140351348 283000 ekin = 0.376937038993841 | erot = 0.572833827991569 | epot = -15.56728490208 | etot = -14.6175140350946 284000 ekin = 0.348537747962758 | erot = 0.579081711929156 | epot = -15.5451334949486 | etot = -14.6175140350567 285000 ekin = 0.320820372083395 | erot = 0.583561068644996 | epot = -15.5218954757513 | etot = -14.6175140350229 286000 ekin = 0.294282726921591 | erot = 0.586274110944376 | epot = -15.49807087286 | etot = -14.617514034994 287000 ekin = 0.269347634013421 | erot = 0.58721647590847 | epot = -15.4740781448926 | etot = -14.6175140349707 288000 ekin = 0.246357704467551 | erot = 0.586373659771232 | epot = -15.450245399192 | etot = -14.6175140349532 289000 ekin = 0.22557352214567 | erot = 0.583720426230562 | epot = -15.4268079833179 | etot = -14.6175140349417 290000 ekin = 0.207174962818393 | erot = 0.57922365744791 | epot = -15.4039126552014 | etot = -14.6175140349351 291000 ekin = 0.191265313940187 | erot = 0.572848780862473 | epot = -15.3816281297352 | etot = -14.6175140349326 292000 ekin = 0.177877757396419 | erot = 0.564569470031942 | epot = -15.3599612623613 | etot = -14.617514034933 293000 ekin = 0.166983649288418 | erot = 0.554379837681261 | epot = -15.3388775219044 | etot = -14.6175140349348 294000 ekin = 0.158501898150678 | erot = 0.542307895558042 | epot = -15.3183238286452 | etot = -14.6175140349364 295000 ekin = 0.152308641379645 | erot = 0.528428741575596 | epot = -15.298251417892 | etot = -14.6175140349367 296000 ekin = 0.148246390134139 | erot = 0.512875830575803 | epot = -15.2786362556445 | etot = -14.6175140349346 297000 ekin = 0.146131889948737 | erot = 0.495848833634457 | epot = -15.2594947585125 | etot = -14.6175140349293 298000 ekin = 0.145762142540829 | erot = 0.477616979344766 | epot = -15.2408931568064 | etot = -14.6175140349208 299000 ekin = 0.146918339842591 | erot = 0.458517327975552 | epot = -15.2229497027275 | etot = -14.6175140349094 300000 ekin = 0.149367830717969 | erot = 0.438948042713275 | epot = -15.205829908327 | etot = -14.6175140348958 301000 ekin = 0.152864610233931 | erot = 0.419357266834875 | epot = -15.1897359119496 | etot = -14.6175140348808 302000 ekin = 0.157149122640062 | erot = 0.400228590599294 | epot = -15.1748917481051 | etot = -14.6175140348658 303000 ekin = 0.16194834771892 | erot = 0.382064246008704 | epot = -15.1615266285792 | etot = -14.6175140348516 304000 ekin = 0.166977167327322 | erot = 0.365367110080369 | epot = -15.1498583122469 | etot = -14.6175140348392 305000 ekin = 0.171941885875759 | erot = 0.350622387002877 | epot = -15.1400783077083 | etot = -14.6175140348297 306000 ekin = 0.176546522696758 | erot = 0.338279561365245 | epot = -15.1323401188853 | etot = -14.6175140348233 307000 ekin = 0.180502080572099 | erot = 0.328734935092634 | epot = -15.1267510504853 | etot = -14.6175140348206 308000 ekin = 0.183539117579173 | erot = 0.32231506851894 | epot = -15.1233682209196 | etot = -14.6175140348214 309000 ekin = 0.185422589168761 | erot = 0.31926113518105 | epot = -15.1221977591756 | etot = -14.6175140348258 310000 ekin = 0.18596838252546 | erot = 0.319714556778101 | epot = -15.1231969741369 | etot = -14.6175140348333 311000 ekin = 0.185060444471766 | erot = 0.323704474533048 | epot = -15.1262789538485 | etot = -14.6175140348436 312000 ekin = 0.18266705569995 | erot = 0.331137883754578 | epot = -15.1313189743107 | etot = -14.6175140348562 313000 ekin = 0.178854671448202 | erot = 0.341793554574001 | epot = -15.1381622608926 | etot = -14.6175140348704 314000 ekin = 0.173797674113419 | erot = 0.355321045101389 | epot = -15.1466327541005 | etot = -14.6175140348857 315000 ekin = 0.167782440686126 | erot = 0.371246117949507 | epot = -15.1565425935371 | etot = -14.6175140349014 316000 ekin = 0.161204347699483 | erot = 0.388983636697569 | epot = -15.1677020193138 | etot = -14.6175140349167 317000 ekin = 0.154556738723145 | erot = 0.407858516720337 | epot = -15.1799292903744 | etot = -14.6175140349309 318000 ekin = 0.148411457828143 | erot = 0.427134549770667 | epot = -15.1930600425422 | etot = -14.6175140349434 319000 ekin = 0.143391260343367 | erot = 0.446049980955804 | epot = -15.2069552762529 | etot = -14.6175140349537 320000 ekin = 0.140135163879429 | erot = 0.463857713006082 | epot = -15.2215069118471 | etot = -14.6175140349616 321000 ekin = 0.139258496830789 | erot = 0.479867117343116 | epot = -15.2366396491412 | etot = -14.6175140349673 322000 ekin = 0.141309963686665 | erot = 0.493483840953484 | epot = -15.2523078396112 | etot = -14.6175140349711 323000 ekin = 0.146728465401823 | erot = 0.504243890594755 | epot = -15.2684863909706 | etot = -14.6175140349741 324000 ekin = 0.155802740978128 | erot = 0.511838753068286 | epot = -15.285155529024 | etot = -14.6175140349776 325000 ekin = 0.168637192339279 | erot = 0.516129344219886 | epot = -15.3022805715426 | etot = -14.6175140349834 326000 ekin = 0.185127492740314 | erot = 0.517147991937071 | epot = -15.31978951967 | etot = -14.6175140349926 327000 ekin = 0.204949583924698 | erot = 0.515089155112464 | epot = -15.3375527740434 | etot = -14.6175140350062 328000 ekin = 0.227565145375698 | erot = 0.510290835145397 | epot = -15.3553700155455 | etot = -14.6175140350244 329000 ekin = 0.252245305620947 | erot = 0.503209396461946 | epot = -15.3729687371292 | etot = -14.6175140350463 330000 ekin = 0.278112223737838 | erot = 0.494390678508285 | epot = -15.3900169373164 | etot = -14.6175140350703 331000 ekin = 0.304195517643728 | erot = 0.484439927615862 | epot = -15.4061494803532 | etot = -14.6175140350936 332000 ekin = 0.329497983391289 | erot = 0.473992405220338 | epot = -15.4210044237253 | etot = -14.6175140351137 333000 ekin = 0.353063353197021 | erot = 0.463685785197061 | epot = -15.4342631735221 | etot = -14.617514035128 334000 ekin = 0.374038491014966 | erot = 0.454134842084351 | epot = -15.4456873682339 | etot = -14.6175140351346 335000 ekin = 0.391723520498624 | erot = 0.44590856262641 | epot = -15.4551461182577 | etot = -14.6175140351327 336000 ekin = 0.405605581596876 | erot = 0.439509690041266 | epot = -15.4626293067607 | etot = -14.6175140351225 337000 ekin = 0.415374601836511 | erot = 0.435356764652945 | epot = -15.4682454015947 | etot = -14.6175140351053 338000 ekin = 0.420921997008494 | erot = 0.4337688621957 | epot = -15.4722048942871 | etot = -14.6175140350829 339000 ekin = 0.422325110445994 | erot = 0.434953376212245 | epot = -15.4747925217162 | etot = -14.6175140350579 340000 ekin = 0.419821259879065 | erot = 0.438997304560045 | epot = -15.4763325994719 | etot = -14.6175140350328 341000 ekin = 0.413775534579932 | erot = 0.445862573585468 | epot = -15.4771521431752 | etot = -14.6175140350098 342000 ekin = 0.404646174019828 | erot = 0.455385967573506 | epot = -15.4775461765844 | etot = -14.617514034991 343000 ekin = 0.392950705832007 | erot = 0.467284215126369 | epot = -15.4777489559361 | etot = -14.6175140349777 344000 ekin = 0.379235231728315 | erot = 0.481164689425287 | epot = -15.4779139561242 | etot = -14.6175140349706 345000 ekin = 0.364048459932831 | erot = 0.49654196729344 | epot = -15.4781044621959 | etot = -14.6175140349696 346000 ekin = 0.347921358320248 | erot = 0.512860132814242 | epot = -15.4782955261082 | etot = -14.6175140349738 347000 ekin = 0.331352665808313 | erot = 0.529520204052381 | epot = -15.4783869048424 | etot = -14.6175140349817 348000 ekin = 0.314799955037007 | erot = 0.545911447468509 | epot = -15.478225437497 | etot = -14.6175140349915 349000 ekin = 0.298675493175969 | erot = 0.561444708833552 | epot = -15.4776342370106 | etot = -14.6175140350011 350000 ekin = 0.28334581552179 | erot = 0.575585348315622 | epot = -15.4764451988457 | etot = -14.6175140350083 351000 ekin = 0.269133730328657 | erot = 0.587883045338955 | epot = -15.474530810679 | etot = -14.6175140350114 352000 ekin = 0.256321431306528 | erot = 0.597995738138102 | epot = -15.4718312044538 | etot = -14.6175140350092 353000 ekin = 0.245153509655857 | erot = 0.605705335206491 | epot = -15.4683728798634 | etot = -14.617514035001 354000 ekin = 0.235838910987786 | erot = 0.610923562934953 | epot = -15.4642765089099 | etot = -14.6175140349872 355000 ekin = 0.228551231301984 | erot = 0.613687305426088 | epot = -15.4597525716969 | etot = -14.6175140349688 356000 ekin = 0.223427131308619 | erot = 0.61414390282533 | epot = -15.4550850690815 | etot = -14.6175140349475 357000 ekin = 0.220563006919496 | erot = 0.612527933402533 | epot = -15.4506049752473 | etot = -14.6175140349253 358000 ekin = 0.220010333199303 | erot = 0.609131855544879 | epot = -15.4466562236489 | etot = -14.6175140349047 359000 ekin = 0.221770268741646 | erot = 0.604273418958276 | epot = -15.443557722588 | etot = -14.6175140348881 360000 ekin = 0.225788163654918 | erot = 0.598262925571842 | epot = -15.4415651241044 | etot = -14.6175140348777 361000 ekin = 0.231948578438913 | erot = 0.59137325198523 | epot = -15.4408358652996 | etot = -14.6175140348754 362000 ekin = 0.240071331019464 | erot = 0.583815109039738 | epot = -15.4414004749418 | etot = -14.6175140348826 363000 ekin = 0.249908988059078 | erot = 0.575719406612622 | epot = -15.4431424295716 | etot = -14.6175140348999 364000 ekin = 0.261146140583132 | erot = 0.56712790648618 | epot = -15.4457880819966 | etot = -14.6175140349273 365000 ekin = 0.273400773646818 | erot = 0.557992653604894 | epot = -15.4489074622159 | etot = -14.6175140349642 366000 ekin = 0.286228056504663 | erot = 0.548184015757871 | epot = -15.4519261072718 | etot = -14.6175140350093 367000 ekin = 0.299126926926786 | erot = 0.537506547610907 | epot = -15.4541475095983 | etot = -14.6175140350606 368000 ekin = 0.311549892639084 | erot = 0.525721330951755 | epot = -15.4547852587065 | etot = -14.6175140351156 369000 ekin = 0.322916493342769 | erot = 0.512572942753926 | epot = -15.4530034712682 | etot = -14.6175140351715 370000 ekin = 0.332630833324557 | erot = 0.497818805481132 | epot = -15.4479636740308 | etot = -14.6175140352251 371000 ekin = 0.340103492446634 | erot = 0.481258447415918 | epot = -15.4388759751356 | etot = -14.6175140352731 372000 ekin = 0.344777943664193 | erot = 0.462760223983496 | epot = -15.4250522029596 | etot = -14.6175140353119 373000 ekin = 0.346161332162081 | erot = 0.442283380417406 | epot = -15.405958747918 | etot = -14.6175140353385 374000 ekin = 0.343859062980667 | erot = 0.419893962766177 | epot = -15.3812670610967 | etot = -14.6175140353498 375000 ekin = 0.337612023151491 | erot = 0.395773904235502 | epot = -15.35089996273 | etot = -14.617514035343 376000 ekin = 0.327334336193659 | erot = 0.370223433835828 | epot = -15.3150718053453 | etot = -14.6175140353159 377000 ekin = 0.313148263712968 | erot = 0.3436575453366 | epot = -15.2743198443167 | etot = -14.6175140352671 378000 ekin = 0.295411338277735 | erot = 0.316597454537734 | epot = -15.2295228280119 | etot = -14.6175140351964 379000 ekin = 0.274729408510529 | erot = 0.289657740939432 | epot = -15.1819011845551 | etot = -14.6175140351051 380000 ekin = 0.251948675267414 | erot = 0.263529414055011 | epot = -15.1329921243187 | etot = -14.6175140349963 381000 ekin = 0.228120837035203 | erot = 0.238958749468097 | epot = -15.0845936213794 | etot = -14.6175140348761 382000 ekin = 0.204438854506746 | erot = 0.216721270519329 | epot = -15.0386741597779 | etot = -14.6175140347518 383000 ekin = 0.182146263755385 | erot = 0.19759188098445 | epot = -14.9972521793722 | etot = -14.6175140346323 384000 ekin = 0.162429780679522 | erot = 0.182311896924387 | epot = -14.9622557121308 | etot = -14.6175140345269 385000 ekin = 0.146310622123822 | erot = 0.171555128911536 | epot = -14.9353797854792 | etot = -14.6175140344439 386000 ekin = 0.134552389652403 | erot = 0.165895597224741 | epot = -14.9179620212657 | etot = -14.6175140343886 387000 ekin = 0.127600986328395 | erot = 0.165779213534325 | epot = -14.9108942342266 | etot = -14.6175140343639 388000 ekin = 0.125565151523028 | erot = 0.171500950984996 | epot = -14.9145801368772 | etot = -14.6175140343691 389000 ekin = 0.128237001096973 | erot = 0.183188026636525 | epot = -14.9289390621349 | etot = -14.6175140344014 390000 ekin = 0.135143637923168 | erot = 0.200788930663413 | epot = -14.9534466030433 | etot = -14.6175140344567 391000 ekin = 0.145616156499953 | erot = 0.224068074688611 | epot = -14.9871982657191 | etot = -14.6175140345306 392000 ekin = 0.158862235246809 | erot = 0.252606362171908 | epot = -15.0289826320371 | etot = -14.6175140346184 393000 ekin = 0.174032087603698 | erot = 0.285808726839658 | epot = -15.0773548491589 | etot = -14.6175140347155 394000 ekin = 0.190272707003915 | erot = 0.322920107512839 | epot = -15.1307068493349 | etot = -14.6175140348181 395000 ekin = 0.206769905102427 | erot = 0.363051013228117 | epot = -15.1873349532527 | etot = -14.6175140349221 396000 ekin = 0.222780272470673 | erot = 0.405212687947374 | epot = -15.2455069954414 | etot = -14.6175140350234 397000 ekin = 0.23765569871957 | erot = 0.448360183482314 | epot = -15.3035299173199 | etot = -14.6175140351181 398000 ekin = 0.250862154070767 | erot = 0.491439914329226 | epot = -15.3598161036022 | etot = -14.6175140352022 399000 ekin = 0.261993055954332 | erot = 0.533437059170117 | epot = -15.4129441503972 | etot = -14.6175140352727 400000 ekin = 0.270776550507805 | erot = 0.573417887949047 | epot = -15.4617084737844 | etot = -14.6175140353276 401000 ekin = 0.277075831016468 | erot = 0.610562842823497 | epot = -15.505152709206 | etot = -14.6175140353661 402000 ekin = 0.280882158892238 | erot = 0.644187798759039 | epot = -15.5425839930397 | etot = -14.6175140353884 403000 ekin = 0.282301228579434 | erot = 0.67375296864169 | epot = -15.5735682326173 | etot = -14.6175140353962 404000 ekin = 0.281534519812515 | erot = 0.698860907481897 | epot = -15.5979094626858 | etot = -14.6175140353913 405000 ekin = 0.278857975737129 | erot = 0.719246574878127 | epot = -15.6156185859915 | etot = -14.6175140353763 406000 ekin = 0.274600555759476 | erot = 0.734763157396773 | epot = -15.6268777485094 | etot = -14.6175140353531 407000 ekin = 0.269124923358509 | erot = 0.745367259285043 | epot = -15.6320062179672 | etot = -14.6175140353237 408000 ekin = 0.26281185316572 | erot = 0.751106276665205 | epot = -15.63143216512 | etot = -14.6175140352891 409000 ekin = 0.256049112192118 | erot = 0.752109968276165 | epot = -15.6256731157185 | etot = -14.6175140352503 410000 ekin = 0.249224269809733 | erot = 0.748584332259637 | epot = -15.6153226372768 | etot = -14.6175140352074 411000 ekin = 0.242720888553438 | erot = 0.740809103918405 | epot = -15.6010440276326 | etot = -14.6175140351607 412000 ekin = 0.236916379506096 | erot = 0.729136085380813 | epot = -15.5835664999974 | etot = -14.6175140351105 413000 ekin = 0.232179735243654 | erot = 0.713985498456962 | epot = -15.5636792687578 | etot = -14.6175140350572 414000 ekin = 0.228867632642245 | erot = 0.695838652585844 | epot = -15.5422203202303 | etot = -14.6175140350022 415000 ekin = 0.227317772307857 | erot = 0.67522569539618 | epot = -15.520057502651 | etot = -14.6175140349469 416000 ekin = 0.227838940777609 | erot = 0.652708261105125 | epot = -15.4980612367764 | etot = -14.6175140348937 417000 ekin = 0.230697970866892 | erot = 0.628857925336008 | epot = -15.477069931048 | etot = -14.6175140348451 418000 ekin = 0.236104416120682 | erot = 0.604232291329717 | epot = -15.4578507422538 | etot = -14.6175140348034 419000 ekin = 0.244194252200402 | erot = 0.579351108945084 | epot = -15.4410593959167 | etot = -14.6175140347712 420000 ekin = 0.255014214168465 | erot = 0.554674986841137 | epot = -15.4272032357599 | etot = -14.6175140347503 421000 ekin = 0.268508458340296 | erot = 0.530589008736319 | epot = -15.4166115018185 | etot = -14.6175140347419 422000 ekin = 0.284509119560497 | erot = 0.507392982380563 | epot = -15.4094161366875 | etot = -14.6175140347464 423000 ekin = 0.302732060426935 | erot = 0.485299248118974 | epot = -15.4055453433094 | etot = -14.6175140347635 424000 ekin = 0.322778728051397 | erot = 0.464438075670481 | epot = -15.4047308385137 | etot = -14.6175140347918 425000 ekin = 0.344144594922636 | erot = 0.444869796712133 | epot = -15.4065284264641 | etot = -14.6175140348294 426000 ekin = 0.366234204300036 | erot = 0.42660205298371 | epot = -15.4103502921573 | etot = -14.6175140348736 427000 ekin = 0.388382398339813 | erot = 0.409609962240046 | epot = -15.4155063955013 | etot = -14.6175140349215 428000 ekin = 0.409880900047521 | erot = 0.393856678091914 | epot = -15.4212516131094 | etot = -14.61751403497 429000 ekin = 0.430009061106474 | erot = 0.379311788381608 | epot = -15.4268348845041 | etot = -14.617514035016 430000 ekin = 0.448067283636569 | erot = 0.365965282400515 | epot = -15.4315466010941 | etot = -14.617514035057 431000 ekin = 0.463411378723581 | erot = 0.353835411175173 | epot = -15.4347608249895 | etot = -14.6175140350908 432000 ekin = 0.475485941535261 | erot = 0.342969616703679 | epot = -15.4359695933546 | etot = -14.6175140351157 433000 ekin = 0.483854704021325 | erot = 0.333438714396286 | epot = -15.4348074535484 | etot = -14.6175140351308 434000 ekin = 0.488225698519512 | erot = 0.325325491782385 | epot = -15.4310652254377 | etot = -14.6175140351358 435000 ekin = 0.48846961521867 | erot = 0.318709988965961 | epot = -15.4246936393158 | etot = -14.6175140351311 436000 ekin = 0.484629100798387 | erot = 0.313653867974887 | epot = -15.4157970038909 | etot = -14.6175140351177 437000 ekin = 0.476917712285183 | erot = 0.310186654191005 | epot = -15.4046184015729 | etot = -14.6175140350967 438000 ekin = 0.465707830236418 | erot = 0.308296241623084 | epot = -15.3915181069294 | etot = -14.6175140350699 439000 ekin = 0.451507536801451 | erot = 0.307925153770687 | epot = -15.3769467256113 | etot = -14.6175140350392 440000 ekin = 0.43492765901413 | erot = 0.308973010492867 | epot = -15.3614147045135 | etot = -14.6175140350065 441000 ekin = 0.41664165734993 | erot = 0.311304747383586 | epot = -15.3454604397074 | etot = -14.6175140349739 442000 ekin = 0.397341542601565 | erot = 0.314762618736299 | epot = -15.3296181962812 | etot = -14.6175140349433 443000 ekin = 0.377694362715541 | erot = 0.319179725729324 | epot = -15.314388123361 | etot = -14.6175140349161 444000 ekin = 0.358304425136815 | erot = 0.324393298190027 | epot = -15.3002117582203 | etot = -14.6175140348934 445000 ekin = 0.339684383335157 | erot = 0.330254911559458 | epot = -15.2874533297707 | etot = -14.6175140348761 446000 ekin = 0.322237701351825 | erot = 0.336636009507997 | epot = -15.2763877457241 | etot = -14.6175140348643 447000 ekin = 0.306253086583715 | erot = 0.343428242757654 | epot = -15.2671953641993 | etot = -14.6175140348579 448000 ekin = 0.291909091343981 | erot = 0.350538602019956 | epot = -15.2599617282208 | etot = -14.6175140348568 449000 ekin = 0.279285717664383 | erot = 0.357880263087869 | epot = -15.254680015613 | etot = -14.6175140348608 450000 ekin = 0.268379332693761 | erot = 0.365360767815961 | epot = -15.2512541353793 | etot = -14.6175140348696 451000 ekin = 0.259117719163038 | erot = 0.372869677558774 | epot = -15.2495014316051 | etot = -14.6175140348833 452000 ekin = 0.251373384973841 | erot = 0.380268095669017 | epot = -15.2491555155445 | etot = -14.6175140349017 453000 ekin = 0.244974824127976 | erot = 0.387382402362654 | epot = -15.2498712614149 | etot = -14.6175140349243 454000 ekin = 0.239716691076602 | erot = 0.394004131859282 | epot = -15.251234857886 | etot = -14.6175140349502 455000 ekin = 0.235370413814525 | erot = 0.399897145639886 | epot = -15.252781594432 | etot = -14.6175140349776 456000 ekin = 0.231696513790873 | erot = 0.404812188422494 | epot = -15.254022737218 | etot = -14.6175140350046 457000 ekin = 0.22845901443235 | erot = 0.408507709512941 | epot = -15.2544807589739 | etot = -14.6175140350286 458000 ekin = 0.225441196082655 | erot = 0.410774705621955 | epot = -15.2537299367515 | etot = -14.6175140350469 459000 ekin = 0.222461018940778 | erot = 0.411462514810065 | epot = -15.251437568808 | etot = -14.6175140350572 460000 ekin = 0.219384094438711 | erot = 0.410502136527464 | epot = -15.2474002660241 | etot = -14.6175140350579 461000 ekin = 0.216132245240217 | erot = 0.407923844131223 | epot = -15.2415701244196 | etot = -14.6175140350481 462000 ekin = 0.212686361973379 | erot = 0.403866554422698 | epot = -15.2340669514243 | etot = -14.6175140350282 463000 ekin = 0.20908321848285 | erot = 0.398577486489113 | epot = -15.2251747399712 | etot = -14.6175140349992 464000 ekin = 0.205406888263726 | erot = 0.392401883856584 | epot = -15.2153228070836 | etot = -14.6175140349633 465000 ekin = 0.201776197881064 | erot = 0.385763783461888 | epot = -15.205054016266 | etot = -14.617514034923 466000 ekin = 0.198330130961176 | erot = 0.379139817336958 | epot = -15.1949839831793 | etot = -14.6175140348812 467000 ekin = 0.195213224017119 | erot = 0.373028711257446 | epot = -15.1857559701151 | etot = -14.6175140348405 468000 ekin = 0.192562810062153 | erot = 0.367919448414883 | epot = -15.1779962932808 | etot = -14.6175140348038 469000 ekin = 0.190499545154762 | erot = 0.364261004085585 | epot = -15.1722745840131 | etot = -14.6175140347728 470000 ekin = 0.189122086032732 | erot = 0.362436180586967 | epot = -15.1690723013685 | etot = -14.6175140347488 471000 ekin = 0.188506156938858 | erot = 0.362741456207262 | epot = -15.1687616478786 | etot = -14.6175140347325 472000 ekin = 0.188707621222383 | erot = 0.365373993438327 | epot = -15.1715956493846 | etot = -14.6175140347239 473000 ekin = 0.189768618622269 | erot = 0.370426120543873 | epot = -15.1777087738884 | etot = -14.6175140347222 474000 ekin = 0.191725397341757 | erot = 0.377886798112627 | epot = -15.1871262301808 | etot = -14.6175140347264 475000 ekin = 0.194616213071354 | erot = 0.387648901412458 | epot = -15.1997791492193 | etot = -14.6175140347355 476000 ekin = 0.198487636161311 | erot = 0.39952067815555 | epot = -15.2155223490652 | etot = -14.6175140347483 477000 ekin = 0.203397790430554 | erot = 0.413239540254437 | epot = -15.2341513654491 | etot = -14.6175140347641 478000 ekin = 0.209415519783972 | erot = 0.42848646692651 | epot = -15.2554160214928 | etot = -14.6175140347823 479000 ekin = 0.216615156595466 | erot = 0.444899686771501 | epot = -15.2790288781697 | etot = -14.6175140348028 480000 ekin = 0.225067223158473 | erot = 0.462086880017466 | epot = -15.3046681380015 | etot = -14.6175140348255 481000 ekin = 0.234826185148504 | erot = 0.479635803738671 | epot = -15.3319760237382 | etot = -14.617514034851 482000 ekin = 0.24591693935591 | erot = 0.497123799837159 | epot = -15.3605547740724 | etot = -14.6175140348793 483000 ekin = 0.258322039581452 | erot = 0.514126984880453 | epot = -15.3899630593723 | etot = -14.6175140349104 484000 ekin = 0.27197166705544 | erot = 0.530229960568061 | epot = -15.4197156625675 | etot = -14.617514034944 485000 ekin = 0.28673803081022 | erot = 0.545036619609118 | epot = -15.4492886853988 | etot = -14.6175140349795 486000 ekin = 0.302435294442587 | erot = 0.558182125190107 | epot = -15.4781314546481 | etot = -14.6175140350154 487000 ekin = 0.318825369858622 | erot = 0.569345540302361 | epot = -15.5056849452114 | etot = -14.6175140350504 488000 ekin = 0.335629120856587 | erot = 0.578262027782387 | epot = -15.5314051837218 | etot = -14.6175140350828 489000 ekin = 0.352541803825709 | erot = 0.584733173542209 | epot = -15.5547890124787 | etot = -14.6175140351108 490000 ekin = 0.369251041133789 | erot = 0.588633902376135 | epot = -15.5753989786432 | etot = -14.6175140351333 491000 ekin = 0.385455339944 | erot = 0.589914693970006 | epot = -15.5928840690632 | etot = -14.6175140351492 492000 ekin = 0.400881156478982 | erot = 0.588598334680707 | epot = -15.6069935263179 | etot = -14.6175140351582 493000 ekin = 0.415296746377544 | erot = 0.584771169137607 | epot = -15.6175819506758 | etot = -14.6175140351607 494000 ekin = 0.428521503102922 | erot = 0.578569614095767 | epot = -15.6246051523561 | etot = -14.6175140351574 495000 ekin = 0.440430011858761 | erot = 0.570163426568541 | epot = -15.6281074735769 | etot = -14.6175140351496 496000 ekin = 0.450950706316723 | erot = 0.559737766477561 | epot = -15.628202507933 | etot = -14.6175140351387 497000 ekin = 0.460059581798179 | erot = 0.547476355485722 | epot = -15.6250499724103 | etot = -14.6175140351264 498000 ekin = 0.467769906492305 | erot = 0.533547985555255 | epot = -15.6188319271617 | etot = -14.6175140351141 499000 ekin = 0.474119221073068 | erot = 0.518098277332677 | epot = -15.6097315335085 | etot = -14.6175140351028 500000 ekin = 0.479155106635165 | erot = 0.50124797893749 | epot = -15.5979171206657 | etot = -14.617514035093 501000 ekin = 0.482921233338954 | erot = 0.483098304082639 | epot = -15.5835335725064 | etot = -14.6175140350848 502000 ekin = 0.485445093649074 | erot = 0.463742920559534 | epot = -15.5667020492864 | etot = -14.6175140350778 503000 ekin = 0.486728599209635 | erot = 0.443285305605599 | epot = -15.5475279398862 | etot = -14.617514035071 504000 ekin = 0.486742408087914 | erot = 0.42185937463177 | epot = -15.5261158177829 | etot = -14.6175140350632 505000 ekin = 0.485424480827684 | erot = 0.399650657768078 | epot = -15.5025891736488 | etot = -14.6175140350531 506000 ekin = 0.482682973411861 | erot = 0.376914939267211 | epot = -15.4771119477183 | etot = -14.6175140350393 507000 ekin = 0.478403198154604 | erot = 0.353991273961022 | epot = -15.4499085071364 | etot = -14.6175140350208 508000 ekin = 0.472458052935435 | erot = 0.33130671013391 | epot = -15.4212787980667 | etot = -14.6175140349973 509000 ekin = 0.464721062855385 | erot = 0.309370883447746 | epot = -15.3916059812719 | etot = -14.6175140349688 510000 ekin = 0.455081004104092 | erot = 0.288759823578743 | epot = -15.3613548626187 | etot = -14.6175140349359 511000 ekin = 0.443456979180403 | erot = 0.270089690707412 | epot = -15.3310607047875 | etot = -14.6175140348997 512000 ekin = 0.429812848219576 | erot = 0.253982534898693 | epot = -15.3013094179802 | etot = -14.617514034862 513000 ekin = 0.414169942618991 | erot = 0.241027258547331 | epot = -15.2727112359909 | etot = -14.6175140348246 514000 ekin = 0.396617122319463 | erot = 0.231739657368321 | epot = -15.2458708144771 | etot = -14.6175140347893 515000 ekin = 0.377317407138792 | erot = 0.2265255487572 | epot = -15.221356990654 | etot = -14.617514034758 516000 ekin = 0.356510629533619 | erot = 0.225650587239691 | epot = -15.1996752515051 | etot = -14.6175140347318 517000 ekin = 0.334511811731562 | erot = 0.229219509886498 | epot = -15.18124535633 | etot = -14.6175140347119 518000 ekin = 0.311705249160027 | erot = 0.237166415926756 | epot = -15.1663856997855 | etot = -14.6175140346987 519000 ekin = 0.288534562405514 | erot = 0.24925645619383 | epot = -15.1553050532917 | etot = -14.6175140346924 520000 ekin = 0.265489234982409 | erot = 0.265098165451265 | epot = -15.1481014351262 | etot = -14.6175140346926 521000 ekin = 0.243088358087734 | erot = 0.28416474516013 | epot = -15.1447671379465 | etot = -14.6175140346986 522000 ekin = 0.221862437060796 | erot = 0.305821970140485 | epot = -15.1451984419112 | etot = -14.6175140347099 523000 ekin = 0.202334169776219 | erot = 0.329360070797331 | epot = -15.1492082752991 | etot = -14.6175140347255 524000 ekin = 0.184999091076192 | erot = 0.354026911471077 | epot = -15.1565400372919 | etot = -14.6175140347446 525000 ekin = 0.170306912739357 | erot = 0.379059948771681 | epot = -15.1668808962775 | etot = -14.6175140347665 526000 ekin = 0.158644243148446 | erot = 0.403715126925617 | epot = -15.1798734048646 | etot = -14.6175140347905 527000 ekin = 0.150319367666608 | erot = 0.42729102581269 | epot = -15.1951244282959 | etot = -14.6175140348166 528000 ekin = 0.145549592055317 | erot = 0.449147424933789 | epot = -15.2122110518333 | etot = -14.6175140348442 529000 ekin = 0.144451603984813 | erot = 0.468718121850924 | epot = -15.2306837607091 | etot = -14.6175140348734 530000 ekin = 0.147035267138347 | erot = 0.485518371011576 | epot = -15.2500676730542 | etot = -14.6175140349043 531000 ekin = 0.153201203684288 | erot = 0.49914783549727 | epot = -15.2698630741182 | etot = -14.6175140349366 532000 ekin = 0.162742448479711 | erot = 0.509290301682675 | epot = -15.2895467851327 | etot = -14.6175140349703 533000 ekin = 0.17535035488191 | erot = 0.515711587206687 | epot = -15.3085759770934 | etot = -14.6175140350048 534000 ekin = 0.190624856013511 | erot = 0.518257146630579 | epot = -15.3263960376834 | etot = -14.6175140350393 535000 ekin = 0.208088493536815 | erot = 0.516850140104718 | epot = -15.3424526687142 | etot = -14.6175140350727 536000 ekin = 0.227204325842678 | erot = 0.511491240065689 | epot = -15.3562096010119 | etot = -14.6175140351036 537000 ekin = 0.247396768812971 | erot = 0.502260311074144 | epot = -15.3671711150173 | etot = -14.6175140351302 538000 ekin = 0.268074342413378 | erot = 0.489319600961445 | epot = -15.3749079785256 | etot = -14.6175140351508 539000 ekin = 0.288653182933434 | erot = 0.472917679672164 | epot = -15.3790848977693 | etot = -14.6175140351637 540000 ekin = 0.308579985825766 | erot = 0.453392904739558 | epot = -15.3794869257329 | etot = -14.6175140351676 541000 ekin = 0.327353008191228 | erot = 0.431174973010935 | epot = -15.3760420163632 | etot = -14.6175140351611 542000 ekin = 0.344539853506947 | erot = 0.406783142888998 | epot = -15.3688370315398 | etot = -14.6175140351439 543000 ekin = 0.359790986513975 | erot = 0.380819988063775 | epot = -15.3581250096939 | etot = -14.6175140351162 544000 ekin = 0.372848263090832 | erot = 0.35396003067243 | epot = -15.344322328842 | etot = -14.6175140350787 545000 ekin = 0.383548167009797 | erot = 0.32693321248176 | epot = -15.3279954145248 | etot = -14.6175140350332 546000 ekin = 0.39181986738573 | erot = 0.300503784237963 | epot = -15.3098376866052 | etot = -14.6175140349816 547000 ekin = 0.397678590182378 | erot = 0.27544571388707 | epot = -15.2906383389957 | etot = -14.6175140349263 548000 ekin = 0.401215088504814 | erot = 0.25251605036599 | epot = -15.2712451737407 | etot = -14.6175140348699 549000 ekin = 0.402582175512773 | erot = 0.232427794767611 | epot = -15.2525240050959 | etot = -14.6175140348155 550000 ekin = 0.401979352687952 | erot = 0.21582374083298 | epot = -15.2353171282862 | etot = -14.6175140347652 551000 ekin = 0.399636550193979 | erot = 0.203252510909713 | epot = -15.220403095825 | etot = -14.6175140347213 552000 ekin = 0.395797934840878 | erot = 0.195147714573752 | epot = -15.2084596841006 | etot = -14.617514034686 553000 ekin = 0.390706676476181 | erot = 0.191810879117309 | epot = -15.2000315902546 | etot = -14.6175140346611 554000 ekin = 0.384591526958083 | erot = 0.193398609454344 | epot = -15.1955041710601 | etot = -14.6175140346477 555000 ekin = 0.377656068332665 | erot = 0.199914362893988 | epot = -15.1950844658734 | etot = -14.6175140346468 556000 ekin = 0.370071512615674 | erot = 0.211205266307097 | epot = -15.1987908135806 | etot = -14.6175140346578 557000 ekin = 0.361973939272807 | erot = 0.226964515102961 | epot = -15.2064524890562 | etot = -14.6175140346805 558000 ekin = 0.353466765020814 | erot = 0.246739996102198 | epot = -15.2177207958362 | etot = -14.6175140347132 559000 ekin = 0.344628961765223 | erot = 0.26994976567065 | epot = -15.2320927621895 | etot = -14.6175140347536 560000 ekin = 0.335528980568069 | erot = 0.295904778796301 | epot = -15.2489477941631 | etot = -14.6175140347987 561000 ekin = 0.326243446081701 | erot = 0.323838714909082 | epot = -15.2675961958353 | etot = -14.6175140348445 562000 ekin = 0.316878486813716 | erot = 0.352943857553535 | epot = -15.2873363792543 | etot = -14.617514034887 563000 ekin = 0.307590234582006 | erot = 0.382410843957942 | epot = -15.3075151134627 | etot = -14.6175140349228 564000 ekin = 0.298599911427738 | erot = 0.411468934029839 | epot = -15.3275828804064 | etot = -14.6175140349488 565000 ekin = 0.290198521501629 | erot = 0.439422606477971 | epot = -15.3471351629437 | etot = -14.6175140349641 566000 ekin = 0.282736992095932 | erot = 0.465680158920132 | epot = -15.3659311859852 | etot = -14.6175140349691 567000 ekin = 0.276599956454254 | erot = 0.489770841523124 | epot = -15.3838848329439 | etot = -14.6175140349665 568000 ekin = 0.272165052790864 | erot = 0.511348887820875 | epot = -15.401027975572 | etot = -14.6175140349602 569000 ekin = 0.269753809413365 | erot = 0.530185258477411 | epot = -15.4174531028455 | etot = -14.6175140349548 570000 ekin = 0.269583567607375 | erot = 0.546150320474818 | epot = -15.4332479230362 | etot = -14.617514034954 571000 ekin = 0.271731068577883 | erot = 0.559192265325737 | epot = -15.4484373688642 | etot = -14.6175140349606 572000 ekin = 0.276116495687097 | erot = 0.5693163216341 | epot = -15.4629468522959 | etot = -14.6175140349747 573000 ekin = 0.282512256444537 | erot = 0.576569321998212 | epot = -15.4765956134374 | etot = -14.6175140349947 574000 ekin = 0.290574483947443 | erot = 0.581030490761516 | epot = -15.4891190097262 | etot = -14.6175140350173 575000 ekin = 0.299890113326591 | erot = 0.582808418137568 | epot = -15.5002125665028 | etot = -14.6175140350386 576000 ekin = 0.310029076130856 | erot = 0.582041678954806 | epot = -15.5095847901412 | etot = -14.6175140350555 577000 ekin = 0.320591144135671 | erot = 0.578899817193345 | epot = -15.5170049963946 | etot = -14.6175140350656 578000 ekin = 0.33123968081773 | erot = 0.573581904321356 | epot = -15.5223356202072 | etot = -14.6175140350681 579000 ekin = 0.341718767395709 | erot = 0.566311213814785 | epot = -15.5255440162742 | etot = -14.6175140350637 580000 ekin = 0.351854361646189 | erot = 0.557326170820722 | epot = -15.526694567521 | etot = -14.617514035054 581000 ekin = 0.361543170719957 | erot = 0.546869043111496 | epot = -15.5259262488727 | etot = -14.6175140350413 582000 ekin = 0.370734291431731 | erot = 0.535174473618109 | epot = -15.5234228000774 | etot = -14.6175140350276 583000 ekin = 0.379408545146361 | erot = 0.522459863754298 | epot = -15.5193824439152 | etot = -14.6175140350145 584000 ekin = 0.387559338332067 | erot = 0.508918999939668 | epot = -15.5139923732753 | etot = -14.6175140350036 585000 ekin = 0.395177418309442 | erot = 0.494719483694806 | epot = -15.5074109369995 | etot = -14.6175140349952 586000 ekin = 0.402240533516603 | erot = 0.480003760424766 | epot = -15.4997583289309 | etot = -14.6175140349896 587000 ekin = 0.408707997145274 | erot = 0.464893014294149 | epot = -15.4911150464257 | etot = -14.6175140349863 588000 ekin = 0.414519545772962 | erot = 0.449492951760492 | epot = -15.4815265325182 | etot = -14.6175140349848 589000 ekin = 0.419597612555348 | erot = 0.433900487905301 | epot = -15.4710121354448 | etot = -14.6175140349842 590000 ekin = 0.423852083806582 | erot = 0.418210489542943 | epot = -15.4595766083332 | etot = -14.6175140349837 591000 ekin = 0.427186671517495 | erot = 0.402521929657886 | epot = -15.447222636158 | etot = -14.6175140349827 592000 ekin = 0.429506137373701 | erot = 0.386943005728732 | epot = -15.4339631780827 | etot = -14.6175140349803 593000 ekin = 0.430723706116628 | erot = 0.371594936609101 | epot = -15.4198326777017 | etot = -14.617514034976 594000 ekin = 0.430768094953851 | erot = 0.356614269836485 | epot = -15.4048963997596 | etot = -14.6175140349693 595000 ekin = 0.429589664830371 | erot = 0.342153609169837 | epot = -15.3892573089603 | etot = -14.6175140349601 596000 ekin = 0.427165296133683 | erot = 0.328380718540713 | epot = -15.3730600496226 | etot = -14.6175140349482 597000 ekin = 0.423501658500194 | erot = 0.315475989401854 | epot = -15.3564916828361 | etot = -14.6175140349341 598000 ekin = 0.418636501255828 | erot = 0.303628359580228 | epot = -15.3397788957539 | etot = -14.6175140349179 599000 ekin = 0.412638207582772 | erot = 0.293029673722308 | epot = -15.3231819162053 | etot = -14.6175140349002 600000 ekin = 0.405603414753991 | erot = 0.283867637225042 | epot = -15.306985086861 | etot = -14.617514034882 601000 ekin = 0.397652939448921 | erot = 0.276317573359969 | epot = -15.2914845476729 | etot = -14.617514034864 602000 ekin = 0.388926339151973 | erot = 0.270533300127964 | epot = -15.2769736741272 | etot = -14.6175140348473 603000 ekin = 0.379575547711316 | erot = 0.266637582798161 | epot = -15.2637271653423 | etot = -14.6175140348328 604000 ekin = 0.36975811222467 | erot = 0.264712769809215 | epot = -15.2519849168554 | etot = -14.6175140348215 605000 ekin = 0.359630614964768 | erot = 0.264792359550132 | epot = -15.241937009329 | etot = -14.6175140348141 606000 ekin = 0.349342882571473 | erot = 0.266854337886995 | epot = -15.2337112552696 | etot = -14.6175140348112 607000 ekin = 0.339033558751712 | erot = 0.270817131627804 | epot = -15.2273647251924 | etot = -14.6175140348129 608000 ekin = 0.328827538259548 | erot = 0.276538908097638 | epot = -15.2228804811762 | etot = -14.617514034819 609000 ekin = 0.31883562108778 | erot = 0.283820700144897 | epot = -15.2201703560617 | etot = -14.6175140348291 610000 ekin = 0.30915654256846 | erot = 0.292413461056469 | epot = -15.219084038467 | etot = -14.617514034842 611000 ekin = 0.299881272108338 | erot = 0.302028697870661 | epot = -15.2194240048357 | etot = -14.6175140348567 612000 ekin = 0.291099167856369 | erot = 0.312351863790414 | epot = -15.2209650665183 | etot = -14.6175140348715 613000 ekin = 0.282905257831717 | erot = 0.323057294042809 | epot = -15.2234765867597 | etot = -14.6175140348852 614000 ekin = 0.275407632339979 | erot = 0.333823223653552 | epot = -15.2267448908899 | etot = -14.6175140348964 615000 ekin = 0.268733725567263 | erot = 0.344345386321353 | epot = -15.2305931467927 | etot = -14.6175140349041 616000 ekin = 0.26303418113654 | erot = 0.354347879927357 | epot = -15.2348960959719 | etot = -14.617514034908 617000 ekin = 0.258483071857804 | erot = 0.363590372787407 | epot = -15.2395874795532 | etot = -14.617514034908 618000 ekin = 0.255273496413556 | erot = 0.37187125453879 | epot = -15.2446587858571 | etot = -14.6175140349048 619000 ekin = 0.253608004174612 | erot = 0.379026921287115 | epot = -15.2501489603613 | etot = -14.6175140348996 620000 ekin = 0.253683881421971 | erot = 0.38492793451358 | epot = -15.2561258508295 | etot = -14.6175140348939 621000 ekin = 0.255674023709782 | erot = 0.389473226071952 | epot = -15.2626612846714 | etot = -14.6175140348897 622000 ekin = 0.259704853367547 | erot = 0.392583779639718 | epot = -15.2698026678959 | etot = -14.6175140348886 623000 ekin = 0.26583342999938 | erot = 0.394197274405698 | epot = -15.2775447392974 | etot = -14.6175140348924 624000 ekin = 0.274026439188205 | erot = 0.394265031624513 | epot = -15.2858055057147 | etot = -14.617514034902 625000 ekin = 0.284144015738361 | erot = 0.392752285176072 | epot = -15.2944103358322 | etot = -14.6175140349178 626000 ekin = 0.295931256226117 | erot = 0.3896423443803 | epot = -15.3030876355457 | etot = -14.6175140349393 627000 ekin = 0.309019727829642 | erot = 0.384944676504115 | epot = -15.3114784392987 | etot = -14.6175140349649 628000 ekin = 0.322940275279045 | erot = 0.378706350959298 | epot = -15.3191606612307 | etot = -14.6175140349924 629000 ekin = 0.33714704369826 | erot = 0.371025698974093 | epot = -15.3256867776909 | etot = -14.6175140350185 630000 ekin = 0.351051052994966 | erot = 0.362066500826319 | epot = -15.3306315888613 | etot = -14.61751403504 631000 ekin = 0.364060148819084 | erot = 0.352070586245444 | epot = -15.333644770118 | etot = -14.6175140350535 632000 ekin = 0.375621025661728 | erot = 0.341366514680726 | epot = -15.3345015753988 | etot = -14.6175140350564 633000 ekin = 0.38525854122481 | erot = 0.330372092305293 | epot = -15.3331446685769 | etot = -14.6175140350468 634000 ekin = 0.39260786561676 | erot = 0.319588956493476 | epot = -15.3297108571345 | etot = -14.6175140350243 635000 ekin = 0.39743609727868 | erot = 0.309588318033233 | epot = -15.3245384503017 | etot = -14.6175140349898 636000 ekin = 0.399651602685356 | erot = 0.300988094378316 | epot = -15.318153732009 | etot = -14.6175140349453 637000 ekin = 0.399301141333133 | erot = 0.294422893568946 | epot = -15.3112380697961 | etot = -14.6175140348941 638000 ekin = 0.396556439147412 | erot = 0.290509369489622 | epot = -15.3045798434768 | etot = -14.6175140348397 639000 ekin = 0.391692975514002 | erot = 0.289810143797406 | epot = -15.2990171540975 | etot = -14.6175140347861 640000 ekin = 0.385064212934167 | erot = 0.292799653113662 | epot = -15.2953779007848 | etot = -14.617514034737 641000 ekin = 0.377074355551307 | erot = 0.299834934663043 | epot = -15.2944233249095 | etot = -14.6175140346952 642000 ekin = 0.368152133961519 | erot = 0.311133625026294 | epot = -15.296799793651 | etot = -14.6175140346632 643000 ekin = 0.358727298275115 | erot = 0.326760494743852 | epot = -15.3030018276615 | etot = -14.6175140346425 644000 ekin = 0.349210670243501 | erot = 0.346622862554313 | epot = -15.3133475674318 | etot = -14.617514034634 645000 ekin = 0.339977915474887 | erot = 0.370474376280179 | epot = -15.3279663263927 | etot = -14.6175140346377 646000 ekin = 0.331356734049285 | erot = 0.397926004729584 | epot = -15.346796773432 | etot = -14.6175140346531 647000 ekin = 0.323616951062017 | erot = 0.428462692622329 | epot = -15.3695936783638 | etot = -14.6175140346795 648000 ekin = 0.316962984679742 | erot = 0.461463981264509 | epot = -15.39594100066 | etot = -14.6175140347157 649000 ekin = 0.311528303721762 | erot = 0.496226945506592 | epot = -15.4252692839889 | etot = -14.6175140347606 650000 ekin = 0.307371814502042 | erot = 0.531990113312007 | epot = -15.4568759626268 | etot = -14.6175140348128 651000 ekin = 0.304476169211518 | erot = 0.567957247023611 | epot = -15.4899474511058 | etot = -14.6175140348706 652000 ekin = 0.302748327843053 | erot = 0.603320352539316 | epot = -15.523582715315 | etot = -14.6175140349326 653000 ekin = 0.302022769689551 | erot = 0.637281675063945 | epot = -15.5568184797506 | etot = -14.6175140349971 654000 ekin = 0.302067723594143 | erot = 0.669074745116215 | epot = -15.5886565037724 | etot = -14.617514035062 655000 ekin = 0.302594671774764 | erot = 0.697984728110322 | epot = -15.6180934350104 | etot = -14.6175140351253 656000 ekin = 0.30327116127365 | erot = 0.723368330432018 | epot = -15.6441535268902 | etot = -14.6175140351846 657000 ekin = 0.303736663270782 | erot = 0.744673311812384 | epot = -15.6659240103206 | etot = -14.6175140352374 658000 ekin = 0.303620889262373 | erot = 0.761457272710321 | epot = -15.6825921972542 | etot = -14.6175140352815 659000 ekin = 0.302563666907973 | erot = 0.773404945480973 | epot = -15.6934826477033 | etot = -14.6175140353143 660000 ekin = 0.30023539569508 | erot = 0.780343280385769 | epot = -15.698092711415 | etot = -14.6175140353342 661000 ekin = 0.296355710531891 | erot = 0.782250083093068 | epot = -15.6961198289648 | etot = -14.6175140353398 662000 ekin = 0.290710478297174 | erot = 0.779257959177616 | epot = -15.6874824728051 | etot = -14.6175140353303 663000 ekin = 0.283165147463628 | erot = 0.771650651991629 | epot = -15.6723298347615 | etot = -14.6175140353062 664000 ekin = 0.273673427176436 | erot = 0.759850562455816 | epot = -15.6510380249007 | etot = -14.6175140352684 665000 ekin = 0.262280913452373 | erot = 0.744397727319011 | epot = -15.6241926759904 | etot = -14.617514035219 666000 ekin = 0.249123647022469 | erot = 0.725921231744643 | epot = -15.5925589139278 | etot = -14.6175140351607 667000 ekin = 0.234422061210132 | erot = 0.705104954964981 | epot = -15.5570410512716 | etot = -14.6175140350965 668000 ekin = 0.218471158369307 | erot = 0.682650243124726 | epot = -15.5186354365237 | etot = -14.6175140350297 669000 ekin = 0.201627981911825 | erot = 0.659238455806499 | epot = -15.4783804726816 | etot = -14.6175140349633 670000 ekin = 0.184297501939045 | erot = 0.635496303880848 | epot = -15.4373078407201 | etot = -14.6175140349002 671000 ekin = 0.166917915804983 | erot = 0.61196652574798 | epot = -15.3963984763957 | etot = -14.6175140348427 672000 ekin = 0.149946120674174 | erot = 0.589085832361449 | epot = -15.3565459878283 | etot = -14.6175140347927 673000 ekin = 0.13384380190456 | erot = 0.56717130681257 | epot = -15.3185291434681 | etot = -14.617514034751 674000 ekin = 0.119064262674554 | erot = 0.546415679820826 | epot = -15.2829939772136 | etot = -14.6175140347183 675000 ekin = 0.106039855017063 | erot = 0.526891195482464 | epot = -15.2504450851941 | etot = -14.6175140346945 676000 ekin = 0.0951697078773662 | erot = 0.508561175678426 | epot = -15.2212449182352 | etot = -14.6175140346794 677000 ekin = 0.0868074519861716 | erot = 0.491297978909916 | epot = -15.1956194655684 | etot = -14.6175140346723 678000 ekin = 0.0812485969712638 | erot = 0.474905301099129 | epot = -15.1736679327428 | etot = -14.6175140346724 679000 ekin = 0.078717761980004 | erot = 0.459143233464715 | epot = -15.1553750301235 | etot = -14.6175140346788 680000 ekin = 0.0793562024648403 | erot = 0.443753980649279 | epot = -15.140624217805 | etot = -14.6175140346909 681000 ekin = 0.083210490078987 | erot = 0.428486254341738 | epot = -15.1292107791286 | etot = -14.6175140347079 682000 ekin = 0.0902236865225082 | erot = 0.413116880933255 | epot = -15.1208546021848 | etot = -14.617514034729 683000 ekin = 0.1002305434624 | erot = 0.397468585264337 | epot = -15.1152131634801 | etot = -14.6175140347534 684000 ekin = 0.112958164258862 | erot = 0.381423459018558 | epot = -15.1118956580575 | etot = -14.61751403478 685000 ekin = 0.128033094046143 | erot = 0.364932120277273 | epot = -15.1104792491312 | etot = -14.6175140348077 686000 ekin = 0.144995008361598 | erot = 0.348018922992613 | epot = -15.1105279661894 | etot = -14.6175140348352 687000 ekin = 0.163316207854765 | erot = 0.330783730220992 | epot = -15.1116139729366 | etot = -14.6175140348609 688000 ekin = 0.182425234215549 | erot = 0.313400732953834 | epot = -15.1133400020526 | etot = -14.6175140348832 689000 ekin = 0.201732335852576 | erot = 0.296114640201427 | epot = -15.1153610109552 | etot = -14.6175140349012 690000 ekin = 0.220654383891153 | erot = 0.279234374240419 | epot = -15.1174027930454 | etot = -14.6175140349138 691000 ekin = 0.23863718992453 | erot = 0.263124260136845 | epot = -15.119275484982 | etot = -14.6175140349206 692000 ekin = 0.255173895596428 | erot = 0.248192653897456 | epot = -15.1208805844157 | etot = -14.6175140349218 693000 ekin = 0.269818995118043 | erot = 0.234878024009094 | epot = -15.1222110540447 | etot = -14.6175140349176 694000 ekin = 0.282198402189112 | erot = 0.223632668706412 | epot = -15.1233451058045 | etot = -14.617514034909 695000 ekin = 0.292016609393229 | erot = 0.214904477348979 | epot = -15.1244351216391 | etot = -14.6175140348969 696000 ekin = 0.299062308191109 | erot = 0.209117382947929 | epot = -15.1256937260213 | etot = -14.6175140348822 697000 ekin = 0.303213809972136 | erot = 0.206651361568472 | epot = -15.1273792064065 | etot = -14.6175140348659 698000 ekin = 0.304445256192184 | erot = 0.207822979229852 | epot = -15.1297822702706 | etot = -14.6175140348485 699000 ekin = 0.30283398390494 | erot = 0.212867544425252 | epot = -15.1332155631608 | etot = -14.6175140348306 700000 ekin = 0.298568596343312 | erot = 0.221923881123307 | epot = -15.1380065122785 | etot = -14.6175140348119 701000 ekin = 0.291956369738233 | erot = 0.235022588976802 | epot = -15.1444929935075 | etot = -14.6175140347925 702000 ekin = 0.283427734153824 | erot = 0.252078414121441 | epot = -15.153020183048 | etot = -14.6175140347727 703000 ekin = 0.273534855576733 | erot = 0.272887068861325 | epot = -15.163935959191 | etot = -14.6175140347529 704000 ekin = 0.26294104616422 | erot = 0.297126498876385 | epot = -15.1775815797744 | etot = -14.6175140347338 705000 ekin = 0.252398060444351 | erot = 0.324362359960341 | epot = -15.1942744551221 | etot = -14.6175140347174 706000 ekin = 0.242709489752058 | erot = 0.354057349893431 | epot = -15.2142808743514 | etot = -14.6175140347059 707000 ekin = 0.234680465258621 | erot = 0.385584073394173 | epot = -15.2377785733552 | etot = -14.6175140347024 708000 ekin = 0.229056562326141 | erot = 0.418241319394794 | epot = -15.264811916431 | etot = -14.6175140347101 709000 ekin = 0.226457657533242 | erot = 0.451273895783572 | epot = -15.2952455880485 | etot = -14.6175140347317 710000 ekin = 0.227314828595294 | erot = 0.483896330830862 | epot = -15.328725194195 | etot = -14.6175140347688 711000 ekin = 0.23181947949711 | erot = 0.515320742171119 | epot = -15.3646542564899 | etot = -14.6175140348216 712000 ekin = 0.239893150548946 | erot = 0.544788749312626 | epot = -15.4021959347498 | etot = -14.6175140348882 713000 ekin = 0.25118375882327 | erot = 0.571606341188741 | epot = -15.4403041349767 | etot = -14.6175140349647 714000 ekin = 0.265090036185506 | erot = 0.5951798863727 | epot = -15.4777839576035 | etot = -14.6175140350453 715000 ekin = 0.280811306968538 | erot = 0.615050345044185 | epot = -15.5133756871366 | etot = -14.6175140351239 716000 ekin = 0.297415784950386 | erot = 0.63092216570354 | epot = -15.5458519858478 | etot = -14.6175140351939 717000 ekin = 0.313918116237893 | erot = 0.642683345316623 | epot = -15.5741154968041 | etot = -14.6175140352496 718000 ekin = 0.329356373327087 | erot = 0.650413757300117 | epot = -15.597284165914 | etot = -14.6175140352868 719000 ekin = 0.34286009348443 | erot = 0.654380316354403 | epot = -15.6147544451422 | etot = -14.6175140353033 720000 ekin = 0.35370349740302 | erot = 0.655019233384483 | epot = -15.6262367660863 | etot = -14.6175140352988 721000 ekin = 0.361340844905818 | erot = 0.652906431496234 | epot = -15.6317613116767 | etot = -14.6175140352747 722000 ekin = 0.365423978941542 | erot = 0.648719378780847 | epot = -15.6316573929562 | etot = -14.6175140352338 723000 ekin = 0.365803989072271 | erot = 0.643193727890392 | epot = -15.6265117521426 | etot = -14.6175140351799 724000 ekin = 0.362520178745276 | erot = 0.637078359572933 | epot = -15.6171125734355 | etot = -14.6175140351173 725000 ekin = 0.355779938480328 | erot = 0.631092082280429 | epot = -15.604386055811 | etot = -14.6175140350503 726000 ekin = 0.345932952941784 | erot = 0.625884613514165 | epot = -15.5893316014386 | etot = -14.6175140349826 727000 ekin = 0.333442641405631 | erot = 0.622003743386354 | epot = -15.5729604197102 | etot = -14.6175140349182 728000 ekin = 0.318857050497206 | erot = 0.619869891937827 | epot = -15.5562409772948 | etot = -14.6175140348598 729000 ekin = 0.302780724957336 | erot = 0.619758691690166 | epot = -15.5400534514572 | etot = -14.6175140348097 730000 ekin = 0.285848455041273 | erot = 0.621791770570761 | epot = -15.5251542603814 | etot = -14.6175140347694 731000 ekin = 0.268701272205121 | erot = 0.625935552811619 | epot = -15.5121508597567 | etot = -14.6175140347399 732000 ekin = 0.251964649664111 | erot = 0.632007594592137 | epot = -15.5014862789778 | etot = -14.6175140347216 733000 ekin = 0.236228569496749 | erot = 0.639689689353067 | epot = -15.493432293564 | etot = -14.6175140347142 734000 ekin = 0.222028960746785 | erot = 0.648546698715147 | epot = -15.4880896941795 | etot = -14.6175140347175 735000 ekin = 0.209830023527889 | erot = 0.658049804517642 | epot = -15.4853938627762 | etot = -14.6175140347306 736000 ekin = 0.200007166761123 | erot = 0.667602683399471 | epot = -15.4851238849136 | etot = -14.617514034753 737000 ekin = 0.19283071962502 | erot = 0.676569044421092 | epot = -15.4869137988299 | etot = -14.6175140347838 738000 ekin = 0.188451200585513 | erot = 0.684300102137722 | epot = -15.4902653375454 | etot = -14.6175140348222 739000 ekin = 0.186887639936557 | erot = 0.690160900651572 | epot = -15.4945625754553 | etot = -14.6175140348671 740000 ekin = 0.188021068410415 | erot = 0.693554915034912 | epot = -15.4990900183627 | etot = -14.6175140349173 741000 ekin = 0.19159556899499 | erot = 0.69394692273054 | epot = -15.503056526696 | etot = -14.6175140349705 742000 ekin = 0.197228843628155 | erot = 0.690884208638677 | epot = -15.5056270872913 | etot = -14.6175140350244 743000 ekin = 0.204433503637525 | erot = 0.684016821527742 | epot = -15.5059643602409 | etot = -14.6175140350756 744000 ekin = 0.212648433381485 | erot = 0.673116668202851 | epot = -15.503279136705 | etot = -14.6175140351207 745000 ekin = 0.221277722248097 | erot = 0.658094727365381 | epot = -15.4968864847691 | etot = -14.6175140351556 746000 ekin = 0.229733012317463 | erot = 0.63901458378143 | epot = -15.4862616312764 | etot = -14.6175140351775 747000 ekin = 0.237474044144344 | erot = 0.616100096672917 | epot = -15.4710881760012 | etot = -14.6175140351839 748000 ekin = 0.244042266762894 | erot = 0.589734872787402 | epot = -15.4512911747244 | etot = -14.6175140351741 749000 ekin = 0.249083597953193 | erot = 0.560451518403377 | epot = -15.4270491515054 | etot = -14.6175140351488 750000 ekin = 0.252358330147156 | erot = 0.528910066811303 | epot = -15.3987824320686 | etot = -14.6175140351102 751000 ekin = 0.253738423481677 | erot = 0.495866496254572 | epot = -15.367118954798 | etot = -14.6175140350618 752000 ekin = 0.253194394015732 | erot = 0.46213378533314 | epot = -15.3328422143564 | etot = -14.6175140350075 753000 ekin = 0.250775308155814 | erot = 0.428539072350427 | epot = -15.2968284154581 | etot = -14.6175140349519 754000 ekin = 0.246585878546982 | erot = 0.395880964578682 | epot = -15.2599808780245 | etot = -14.6175140348988 755000 ekin = 0.240764398113247 | erot = 0.364890850085507 | epot = -15.2231692830502 | etot = -14.6175140348515 756000 ekin = 0.233464471043397 | erot = 0.336201330030416 | epot = -15.1871798358858 | etot = -14.6175140348119 757000 ekin = 0.22484246715835 | erot = 0.310323830730206 | epot = -15.15268033267 | etot = -14.6175140347814 758000 ekin = 0.215051562421395 | erot = 0.287636293952656 | epot = -15.1202018911341 | etot = -14.61751403476 759000 ekin = 0.204242275876241 | erot = 0.26838075350982 | epot = -15.0901370641326 | etot = -14.6175140347466 760000 ekin = 0.192568636065448 | erot = 0.252669695562805 | epot = -15.062752366368 | etot = -14.6175140347397 761000 ekin = 0.180198520175862 | erot = 0.240499428911612 | epot = -15.0382119838248 | etot = -14.6175140347373 762000 ekin = 0.167326299029169 | erot = 0.231768292967749 | epot = -15.016608626734 | etot = -14.6175140347371 763000 ekin = 0.154185685901938 | erot = 0.226297425416151 | epot = -14.997997146055 | etot = -14.6175140347369 764000 ekin = 0.14106063274887 | erot = 0.22385200334861 | epot = -14.9824266708324 | etot = -14.6175140347349 765000 ekin = 0.128292252296672 | erot = 0.224161332818099 | epot = -14.9699676198448 | etot = -14.6175140347301 766000 ekin = 0.116280064488082 | erot = 0.226936813023217 | epot = -14.9607309122327 | etot = -14.6175140347214 767000 ekin = 0.105476340626952 | erot = 0.231887507270348 | epot = -14.9548778826068 | etot = -14.6175140347095 768000 ekin = 0.0963728909459186 | erot = 0.238733641345068 | epot = -14.9526205669854 | etot = -14.6175140346944 769000 ekin = 0.0894802427431469 | erot = 0.247218655408997 | epot = -14.9542129328296 | etot = -14.6175140346774 770000 ekin = 0.0852997361092876 | erot = 0.257120353608144 | epot = -14.9599341243774 | etot = -14.61751403466 771000 ekin = 0.0842896183570361 | erot = 0.268261228608818 | epot = -14.9700648816097 | etot = -14.6175140346439 772000 ekin = 0.0868267987477087 | erot = 0.280517313419977 | epot = -14.984858146799 | etot = -14.6175140346314 773000 ekin = 0.0931666172479923 | erot = 0.29382416266008 | epot = -15.004504814533 | etot = -14.6175140346249 774000 ekin = 0.103403843826641 | erot = 0.308178073397097 | epot = -15.0290959518507 | etot = -14.6175140346269 775000 ekin = 0.117439110045724 | erot = 0.323630675217774 | epot = -15.0585838199035 | etot = -14.61751403464 776000 ekin = 0.134955835365939 | erot = 0.340275613675428 | epot = -15.0927454837075 | etot = -14.6175140346662 777000 ekin = 0.155413263635942 | erot = 0.358227842745886 | epot = -15.1311551410881 | etot = -14.6175140347063 778000 ekin = 0.178060391221854 | erot = 0.377596905889472 | epot = -15.1731713318715 | etot = -14.6175140347601 779000 ekin = 0.201973803865606 | erot = 0.398457850158034 | epot = -15.217945688849 | etot = -14.6175140348253 780000 ekin = 0.226119091214232 | erot = 0.420824480238242 | epot = -15.2644576063504 | etot = -14.6175140348979 781000 ekin = 0.24943115662658 | erot = 0.444629585314812 | epot = -15.311574776914 | etot = -14.6175140349726 782000 ekin = 0.270904470269597 | erot = 0.469715692367534 | epot = -15.3581341976802 | etot = -14.617514035043 783000 ekin = 0.28968127378351 | erot = 0.495837747641239 | epot = -15.4030330565279 | etot = -14.6175140351032 784000 ekin = 0.305125009986887 | erot = 0.522676532161855 | epot = -15.4453155772971 | etot = -14.6175140351484 785000 ekin = 0.316868262923396 | erot = 0.54985935370727 | epot = -15.4842416518065 | etot = -14.6175140351758 786000 ekin = 0.324828845889219 | erot = 0.576983310022926 | epot = -15.5193261910972 | etot = -14.6175140351851 787000 ekin = 0.329193233879357 | erot = 0.603636505801434 | epot = -15.550343774859 | etot = -14.6175140351782 788000 ekin = 0.330371864852122 | erot = 0.629413875563613 | epot = -15.5772997755747 | etot = -14.617514035159 789000 ekin = 0.328934711355469 | erot = 0.653926193132238 | epot = -15.6003749396201 | etot = -14.6175140351324 790000 ekin = 0.325537319473758 | erot = 0.676802790006183 | epot = -15.6198541445837 | etot = -14.6175140351038 791000 ekin = 0.32084726793344 | erot = 0.69768994321138 | epot = -15.6360512462227 | etot = -14.6175140350779 792000 ekin = 0.315479253539376 | erot = 0.716247584423856 | epot = -15.6492408730215 | etot = -14.6175140350583 793000 ekin = 0.309944490982093 | erot = 0.732146955921931 | epot = -15.6596054819516 | etot = -14.6175140350476 794000 ekin = 0.304617480925228 | erot = 0.745071299199299 | epot = -15.6672028151708 | etot = -14.6175140350463 795000 ekin = 0.299720880976412 | erot = 0.754720862084488 | epot = -15.6719557781149 | etot = -14.617514035054 796000 ekin = 0.29532739618015 | erot = 0.760822658787176 | epot = -15.6736640900359 | etot = -14.6175140350686 797000 ekin = 0.291376296851662 | erot = 0.763144639344813 | epot = -15.6720349712838 | etot = -14.6175140350874 798000 ekin = 0.287701294703692 | erot = 0.761513269131305 | epot = -15.6667285989415 | etot = -14.6175140351065 799000 ekin = 0.284065979572203 | erot = 0.755832991336525 | epot = -15.6574130060308 | etot = -14.617514035122 800000 ekin = 0.280202790631629 | erot = 0.746105645863904 | epot = -15.643822471626 | etot = -14.6175140351305 801000 ekin = 0.275851560112625 | erot = 0.732447665813198 | epot = -15.6258132610544 | etot = -14.6175140351285 802000 ekin = 0.27079403443356 | erot = 0.715102809072512 | epot = -15.6034108786199 | etot = -14.6175140351138 803000 ekin = 0.264881442636428 | erot = 0.694448356025774 | epot = -15.5768438337476 | etot = -14.6175140350854 804000 ekin = 0.258053167891064 | erot = 0.670993199746582 | epot = -15.5465604026809 | etot = -14.6175140350432 805000 ekin = 0.250345604728439 | erot = 0.64536694143664 | epot = -15.5132265811537 | etot = -14.6175140349886 806000 ekin = 0.241890533712057 | erot = 0.618299214644394 | epot = -15.4777037832804 | etot = -14.6175140349239 807000 ekin = 0.232905655207338 | erot = 0.590591287736413 | epot = -15.4410109777962 | etot = -14.6175140348525 808000 ekin = 0.223678061733332 | erot = 0.563080896688416 | epot = -15.4042729931999 | etot = -14.6175140347781 809000 ekin = 0.214543035230941 | erot = 0.536602758842007 | epot = -15.3686598287782 | etot = -14.6175140347053 810000 ekin = 0.20586048831352 | erot = 0.511947500023869 | epot = -15.3353220229752 | etot = -14.6175140346378 811000 ekin = 0.197991117805961 | erot = 0.489821758278059 | epot = -15.3053269106636 | etot = -14.6175140345796 812000 ekin = 0.191273941671482 | erot = 0.470812030934247 | epot = -15.2796000071394 | etot = -14.6175140345337 813000 ekin = 0.186006404369946 | erot = 0.455354451062637 | epot = -15.2588748899354 | etot = -14.6175140345029 814000 ekin = 0.182427753712325 | erot = 0.443712201374086 | epot = -15.243653989575 | etot = -14.6175140344886 815000 ekin = 0.18070598633538 | erot = 0.435961774091637 | epot = -15.2341817949191 | etot = -14.617514034492 816000 ekin = 0.180928373605466 | erot = 0.43198881411332 | epot = -15.2304312222318 | etot = -14.617514034513 817000 ekin = 0.183095431234163 | erot = 0.431493858263641 | epot = -15.2321033240487 | etot = -14.6175140345509 818000 ekin = 0.187118173911448 | erot = 0.434007895069537 | epot = -15.2386401035849 | etot = -14.617514034604 819000 ekin = 0.19281856805337 | erot = 0.438917286806818 | epot = -15.24924988953 | etot = -14.6175140346698 820000 ekin = 0.199933211814762 | erot = 0.445497181488378 | epot = -15.2629444280487 | etot = -14.6175140347455 821000 ekin = 0.208120374081947 | erot = 0.45295206948383 | epot = -15.2785864783932 | etot = -14.6175140348274 822000 ekin = 0.216970558498262 | erot = 0.460461605795687 | epot = -15.2949461992055 | etot = -14.6175140349115 823000 ekin = 0.226020685629107 | erot = 0.467229260922838 | epot = -15.3107639815453 | etot = -14.6175140349933 824000 ekin = 0.234771793851542 | erot = 0.472530858216688 | epot = -15.324816687137 | etot = -14.6175140350687 825000 ekin = 0.242709867661977 | erot = 0.475759712130444 | epot = -15.3359836149261 | etot = -14.6175140351336 826000 ekin = 0.24932906085789 | erot = 0.476465014357235 | epot = -15.3433081103995 | etot = -14.6175140351844 827000 ekin = 0.254156259485729 | erot = 0.474380409602746 | epot = -15.3460507043068 | etot = -14.6175140352183 828000 ekin = 0.256775693170751 | erot = 0.469440383344517 | epot = -15.3437301117489 | etot = -14.6175140352337 829000 ekin = 0.256852201216646 | erot = 0.461783092102062 | epot = -15.3361493285486 | etot = -14.6175140352299 830000 ekin = 0.254151805816703 | erot = 0.45173946704119 | epot = -15.3234053080652 | etot = -14.6175140352073 831000 ekin = 0.248558416433715 | erot = 0.439809632306566 | epot = -15.3058820839078 | etot = -14.6175140351675 832000 ekin = 0.240085737091028 | erot = 0.426628719076058 | epot = -15.2842284912798 | etot = -14.6175140351127 833000 ekin = 0.228883712687663 | erot = 0.412924890624256 | epot = -15.2593226383578 | etot = -14.6175140350459 834000 ekin = 0.215239082681816 | erot = 0.399472764056069 | epot = -15.2322258817084 | etot = -14.6175140349706 835000 ekin = 0.199569787294636 | erot = 0.38704544051957 | epot = -15.2041292627046 | etot = -14.6175140348904 836000 ekin = 0.182413100763742 | erot = 0.376368114580784 | epot = -15.176295250154 | etot = -14.6175140348094 837000 ekin = 0.164407483062677 | erot = 0.368075825931377 | epot = -15.1499973437255 | etot = -14.6175140347315 838000 ekin = 0.146268295773427 | erot = 0.362677435797702 | epot = -15.1264597662312 | etot = -14.6175140346601 839000 ekin = 0.128757768426377 | erot = 0.360527421580394 | epot = -15.1067992246057 | etot = -14.6175140345989 840000 ekin = 0.112649960717962 | erot = 0.361806618656276 | epot = -15.0919706139251 | etot = -14.6175140345508 841000 ekin = 0.0986919456676882 | erot = 0.366512603929065 | epot = -15.0827185841154 | etot = -14.6175140345186 842000 ekin = 0.0875630029234267 | erot = 0.374460003555766 | epot = -15.0795370409834 | etot = -14.6175140345042 843000 ekin = 0.0798341847686289 | erot = 0.385290606532755 | epot = -15.08263882581 | etot = -14.6175140345086 844000 ekin = 0.0759310929907371 | erot = 0.398492769729592 | epot = -15.0919378972526 | etot = -14.6175140345323 845000 ekin = 0.0761029610203549 | erot = 0.413429207168603 | epot = -15.1070462027631 | etot = -14.6175140345741 846000 ekin = 0.0804010613290312 | erot = 0.429371869322519 | epot = -15.1272869652842 | etot = -14.6175140346326 847000 ekin = 0.0886689809240991 | erot = 0.445542241998012 | epot = -15.1517252576266 | etot = -14.6175140347045 848000 ekin = 0.10054642145979 | erot = 0.461155038711596 | epot = -15.1792154949571 | etot = -14.6175140347857 849000 ekin = 0.115486960010843 | erot = 0.475462945351667 | epot = -15.2084639402341 | etot = -14.6175140348716 850000 ekin = 0.132788806695687 | erot = 0.487799837752767 | epot = -15.2381026794056 | etot = -14.6175140349572 851000 ekin = 0.151636227786327 | erot = 0.497619785576575 | epot = -15.2667700484 | etot = -14.6175140350371 852000 ekin = 0.171148194576108 | erot = 0.504529242627505 | epot = -15.2931914723103 | etot = -14.6175140351066 853000 ekin = 0.19043015939565 | erot = 0.508310157461236 | epot = -15.3162543520186 | etot = -14.6175140351617 854000 ekin = 0.208624756899518 | erot = 0.508932337650936 | epot = -15.3350711297498 | etot = -14.6175140351993 855000 ekin = 0.224957674812131 | erot = 0.506554231539352 | epot = -15.3490259415693 | etot = -14.6175140352178 856000 ekin = 0.238775816538927 | erot = 0.501512259960049 | epot = -15.3578021117157 | etot = -14.6175140352167 857000 ekin = 0.249575992233873 | erot = 0.494299801981698 | epot = -15.3613898294123 | etot = -14.6175140351968 858000 ekin = 0.257023502073655 | erot = 0.485537766821928 | epot = -15.3600753040554 | etot = -14.6175140351598 859000 ekin = 0.260960921285528 | erot = 0.475939247615908 | epot = -15.3544142040099 | etot = -14.6175140351085 860000 ekin = 0.261408037072217 | erot = 0.46627098460475 | epot = -15.3451930567228 | etot = -14.6175140350458 861000 ekin = 0.258554187538184 | erot = 0.457314264403307 | epot = -15.3333824869164 | etot = -14.6175140349749 862000 ekin = 0.252744258032984 | erot = 0.449827506886398 | epot = -15.3200857998187 | etot = -14.6175140348993 863000 ekin = 0.244459417796508 | erot = 0.44451214183432 | epot = -15.3064855944533 | etot = -14.6175140348225 864000 ekin = 0.234293368840137 | erot = 0.441983030939926 | epot = -15.2937904345275 | etot = -14.6175140347475 865000 ekin = 0.222924696623973 | erot = 0.442744308395109 | epot = -15.2831830396966 | etot = -14.6175140346776 866000 ekin = 0.211086026109098 | erot = 0.447169652381157 | epot = -15.275769713106 | etot = -14.6175140346158 867000 ekin = 0.199530465892687 | erot = 0.455487658924226 | epot = -15.2725321593816 | etot = -14.6175140345647 868000 ekin = 0.188996288427053 | erot = 0.467771811643752 | epot = -15.2742821345979 | etot = -14.6175140345271 869000 ekin = 0.180171161859058 | erot = 0.4839348556269 | epot = -15.2816200519912 | etot = -14.6175140345052 870000 ekin = 0.173657413868177 | erot = 0.503727420429686 | epot = -15.2948988687985 | etot = -14.6175140345006 871000 ekin = 0.169940429081807 | erot = 0.526741193132036 | epot = -15.3141956567285 | etot = -14.6175140345146 872000 ekin = 0.16936227417812 | erot = 0.552417088945945 | epot = -15.3392933976716 | etot = -14.6175140345475 873000 ekin = 0.172102391201256 | erot = 0.580058846014348 | epot = -15.3696752718142 | etot = -14.6175140345986 874000 ekin = 0.178167002901486 | erot = 0.608852557307869 | epot = -15.4045335948759 | etot = -14.6175140346666 875000 ekin = 0.187388233890387 | erot = 0.637892396630056 | epot = -15.4427946652691 | etot = -14.6175140347487 876000 ekin = 0.199433181367003 | erot = 0.666212376945488 | epot = -15.4831595931541 | etot = -14.6175140348416 877000 ekin = 0.213822249050295 | erot = 0.69282332523819 | epot = -15.5241596092293 | etot = -14.6175140349408 878000 ekin = 0.229955728385689 | erot = 0.716754212645022 | epot = -15.5642239760723 | etot = -14.6175140350416 879000 ekin = 0.247146104644683 | erot = 0.737095186135023 | epot = -15.6017553259188 | etot = -14.6175140351391 880000 ekin = 0.264653797001979 | erot = 0.753040153406023 | epot = -15.6352079856363 | etot = -14.6175140352283 881000 ekin = 0.281723784261018 | erot = 0.76392624159128 | epot = -15.6631640611574 | etot = -14.6175140353051 882000 ekin = 0.29762064160649 | erot = 0.769267373447792 | epot = -15.68440205042 | etot = -14.6175140353658 883000 ekin = 0.311659967165901 | erot = 0.768779581882543 | epot = -15.6979535844562 | etot = -14.6175140354077 884000 ekin = 0.323234773767649 | erot = 0.762396270684338 | epot = -15.7031450798815 | etot = -14.6175140354295 885000 ekin = 0.331836099624964 | erot = 0.750272396067583 | epot = -15.6996225311231 | etot = -14.6175140354306 886000 ekin = 0.337067751563746 | erot = 0.732777385265791 | epot = -15.6873591722412 | etot = -14.6175140354117 887000 ekin = 0.338655649766074 | erot = 0.710477420750299 | epot = -15.6666471058906 | etot = -14.6175140353742 888000 ekin = 0.336452632420706 | erot = 0.684108417156166 | epot = -15.6380750848972 | etot = -14.6175140353204 889000 ekin = 0.330439768515544 | erot = 0.654541548240117 | epot = -15.6024953520084 | etot = -14.6175140352528 890000 ekin = 0.320725208484752 | erot = 0.622743520027164 | epot = -15.5609827636863 | etot = -14.6175140351744 891000 ekin = 0.307541386208986 | erot = 0.589733936087572 | epot = -15.5147893573846 | etot = -14.6175140350881 892000 ekin = 0.2912409981298 | erot = 0.556542080398037 | epot = -15.4652971135247 | etot = -14.6175140349969 893000 ekin = 0.272291667891316 | erot = 0.524165278720867 | epot = -15.413970981516 | etot = -14.6175140349038 894000 ekin = 0.251268620703445 | erot = 0.493530718297755 | epot = -15.3623133738123 | etot = -14.6175140348111 895000 ekin = 0.228844131843626 | erot = 0.465462234286617 | epot = -15.3118204008516 | etot = -14.6175140347214 896000 ekin = 0.205772103521913 | erot = 0.440653137307236 | epot = -15.2639392754666 | etot = -14.6175140346375 897000 ekin = 0.182866017803022 | erot = 0.419645693758353 | epot = -15.2200257461231 | etot = -14.6175140345618 898000 ekin = 0.16096887000853 | erot = 0.402817425242944 | epot = -15.1813003297485 | etot = -14.617514034497 899000 ekin = 0.1409146251284 | erot = 0.39037402416295 | epot = -15.1488026837377 | etot = -14.6175140344464 900000 ekin = 0.123482269337589 | erot = 0.38234845168916 | epot = -15.1233447554394 | etot = -14.6175140344126 901000 ekin = 0.109345484385139 | erot = 0.37860573755432 | epot = -15.1054652563377 | etot = -14.6175140343982 902000 ekin = 0.0990229789068497 | erot = 0.378853140166106 | epot = -15.0953901534782 | etot = -14.6175140344052 903000 ekin = 0.0928360184564096 | erot = 0.382655585825617 | epot = -15.0930056387162 | etot = -14.6175140344341 904000 ekin = 0.090880112387998 | erot = 0.389456554773451 | epot = -15.0978507016453 | etot = -14.6175140344838 905000 ekin = 0.0930167096525896 | erot = 0.39860464884997 | epot = -15.1091353930541 | etot = -14.6175140345515 906000 ekin = 0.0988880708462436 | erot = 0.409385812369162 | epot = -15.1257879178478 | etot = -14.6175140346324 907000 ekin = 0.107954659147334 | erot = 0.421060528764045 | epot = -15.1465292226318 | etot = -14.6175140347204 908000 ekin = 0.119550305154274 | erot = 0.432904367174429 | epot = -15.1699687071372 | etot = -14.6175140348085 909000 ekin = 0.132947118364179 | erot = 0.444249232158146 | epot = -15.1947103854125 | etot = -14.6175140348901 910000 ekin = 0.147420543333259 | erot = 0.454521879656393 | epot = -15.2194564579492 | etot = -14.6175140349596 911000 ekin = 0.162305506309105 | erot = 0.463275978359197 | epot = -15.243095519681 | etot = -14.6175140350127 912000 ekin = 0.177037050912772 | erot = 0.470214361754794 | epot = -15.2647654477151 | etot = -14.6175140350475 913000 ekin = 0.191172462463139 | erot = 0.47519909256644 | epot = -15.2838855900937 | etot = -14.6175140350642 914000 ekin = 0.204395616840708 | erot = 0.478248345048065 | epot = -15.300157996953 | etot = -14.6175140350642 915000 ekin = 0.21650723869536 | erot = 0.479520616572313 | epot = -15.3135418903184 | etot = -14.6175140350508 916000 ekin = 0.227406352399341 | erot = 0.479288139236201 | epot = -15.3242085266631 | etot = -14.6175140350275 917000 ekin = 0.237068358848407 | erot = 0.477902392723181 | epot = -15.33248478657 | etot = -14.6175140349984 918000 ekin = 0.245524170399248 | erot = 0.475755244752233 | epot = -15.3387934501184 | etot = -14.6175140349669 919000 ekin = 0.252843202023962 | erot = 0.473239468155714 | epot = -15.3435967051161 | etot = -14.6175140349364 920000 ekin = 0.259121284815245 | erot = 0.470712244290019 | epot = -15.3473475640143 | etot = -14.6175140349091 921000 ekin = 0.264473144076567 | erot = 0.468464808092164 | epot = -15.3504519870555 | etot = -14.6175140348867 922000 ekin = 0.269028180853978 | erot = 0.466700668341743 | epot = -15.3532428840659 | etot = -14.6175140348702 923000 ekin = 0.272927944745733 | erot = 0.465523908452111 | epot = -15.3559658880574 | etot = -14.6175140348595 924000 ekin = 0.276323793829006 | erot = 0.464938026324776 | epot = -15.3587758550082 | etot = -14.6175140348544 925000 ekin = 0.279373649323261 | erot = 0.464854721380715 | epot = -15.361742405558 | etot = -14.617514034854 926000 ekin = 0.282237300897746 | erot = 0.465111106681012 | epot = -15.3648624424358 | etot = -14.617514034857 927000 ekin = 0.285070250341514 | erot = 0.465493135293291 | epot = -15.368077420497 | etot = -14.6175140348622 928000 ekin = 0.288016501944524 | erot = 0.465762600718085 | epot = -15.3712931375312 | etot = -14.6175140348686 929000 ekin = 0.291201026098177 | erot = 0.465684740678902 | epot = -15.3743998016517 | etot = -14.6175140348746 930000 ekin = 0.294722459178862 | erot = 0.465054261989064 | epot = -15.3772907560474 | etot = -14.6175140348795 931000 ekin = 0.298646764015084 | erot = 0.463717248452556 | epot = -15.37987804735 | etot = -14.6175140348824 932000 ekin = 0.303002304639533 | erot = 0.461587311532279 | epot = -15.3821036510548 | etot = -14.617514034883 933000 ekin = 0.307776651094719 | erot = 0.45865494559038 | epot = -15.3839456315665 | etot = -14.6175140348814 934000 ekin = 0.312915338271965 | erot = 0.454989722654165 | epot = -15.3854190958038 | etot = -14.6175140348777 935000 ekin = 0.318322768321313 | erot = 0.450735625549507 | epot = -15.3865724287433 | etot = -14.6175140348725 936000 ekin = 0.323865441581091 | erot = 0.446100385693733 | epot = -15.3874798621412 | etot = -14.6175140348664 937000 ekin = 0.329377658420717 | erot = 0.441340069469407 | epot = -15.3882317627502 | etot = -14.6175140348601 938000 ekin = 0.334669609401427 | erot = 0.436740154637041 | epot = -15.3889237988926 | etot = -14.6175140348541 939000 ekin = 0.339538182698642 | erot = 0.432595723626032 | epot = -15.3896479411737 | etot = -14.617514034849 940000 ekin = 0.343779460435288 | erot = 0.429190561371735 | epot = -15.3904840566522 | etot = -14.6175140348451 941000 ekin = 0.347202304174036 | erot = 0.42677706535814 | epot = -15.391493404375 | etot = -14.6175140348428 942000 ekin = 0.349642062607919 | erot = 0.425558062624862 | epot = -15.3927141600748 | etot = -14.617514034842 943000 ekin = 0.350973206935886 | erot = 0.425671371650738 | epot = -15.3941586134297 | etot = -14.6175140348431 944000 ekin = 0.351119786154907 | erot = 0.427178062459248 | epot = -15.3958118834598 | etot = -14.6175140348457 945000 ekin = 0.35006281650887 | erot = 0.430055404933682 | epot = -15.3976322562924 | etot = -14.6175140348499 946000 ekin = 0.347844068536815 | erot = 0.434195447789962 | epot = -15.3995535511821 | etot = -14.6175140348553 947000 ekin = 0.344566017441613 | erot = 0.439410327984511 | epot = -15.4014903802876 | etot = -14.6175140348614 948000 ekin = 0.340388212507457 | erot = 0.445444378277369 | epot = -15.4033466256523 | etot = -14.6175140348675 949000 ekin = 0.335520427168566 | erot = 0.451992965714887 | epot = -15.405027427756 | etot = -14.6175140348726 950000 ekin = 0.330213181196298 | erot = 0.458727107975925 | epot = -15.4064543240478 | etot = -14.6175140348755 951000 ekin = 0.324745816556508 | erot = 0.465321341197559 | epot = -15.4075811926297 | etot = -14.6175140348756 952000 ekin = 0.319412679962217 | erot = 0.471482169177577 | epot = -15.4084088840117 | etot = -14.6175140348719 953000 ekin = 0.314508037100193 | erot = 0.476974139327336 | epot = -15.4089962112918 | etot = -14.6175140348643 954000 ekin = 0.310309685024347 | erot = 0.48163943141791 | epot = -15.4094631512954 | etot = -14.6175140348532 955000 ekin = 0.307061947765186 | erot = 0.485408201613806 | epot = -15.4099841842186 | etot = -14.6175140348396 956000 ekin = 0.304958921288862 | erot = 0.488297803841355 | epot = -15.4107707599557 | etot = -14.6175140348255 957000 ekin = 0.304129209168565 | erot = 0.490400499132381 | epot = -15.412043743114 | etot = -14.6175140348131 958000 ekin = 0.304623714619813 | erot = 0.491860923621326 | epot = -15.4139986730459 | etot = -14.6175140348048 959000 ekin = 0.306408207891363 | erot = 0.492846142548816 | epot = -15.416768385243 | etot = -14.6175140348028 960000 ekin = 0.309362278813016 | erot = 0.493512316198131 | epot = -15.4203886298201 | etot = -14.617514034809 961000 ekin = 0.313285873784613 | erot = 0.493972653387225 | epot = -15.4247725619958 | etot = -14.6175140348239 962000 ekin = 0.317913924784037 | erot = 0.49427132476265 | epot = -15.4296992843941 | etot = -14.6175140348474 963000 ekin = 0.322938673952701 | erot = 0.494367337737219 | epot = -15.4348200465675 | etot = -14.6175140348776 964000 ekin = 0.328038281530663 | erot = 0.494131108238372 | epot = -15.4396834246808 | etot = -14.6175140349117 965000 ekin = 0.332909295682717 | erot = 0.49335475067624 | epot = -15.4437780813052 | etot = -14.6175140349462 966000 ekin = 0.337299689762522 | erot = 0.491775167781797 | epot = -15.4465888925212 | etot = -14.6175140349769 967000 ekin = 0.34103857432651 | erot = 0.489107134739221 | epot = -15.4476597440656 | etot = -14.6175140349998 968000 ekin = 0.344058508086205 | erot = 0.485082040988229 | epot = -15.4466545840861 | etot = -14.6175140350116 969000 ekin = 0.346406687226285 | erot = 0.479487053292109 | epot = -15.4434077755287 | etot = -14.6175140350103 970000 ekin = 0.34824225995059 | erot = 0.472199376075301 | epot = -15.4379556710211 | etot = -14.6175140349952 971000 ekin = 0.349818577908303 | erot = 0.463211040207767 | epot = -15.4305436530838 | etot = -14.6175140349677 972000 ekin = 0.351451221504232 | erot = 0.452641107454375 | epot = -15.4216063638894 | etot = -14.6175140349308 973000 ekin = 0.353474851841729 | erot = 0.440734047140837 | epot = -15.4117229338711 | etot = -14.6175140348885 974000 ekin = 0.356193968986766 | erot = 0.427844962323539 | epot = -15.4015529661561 | etot = -14.6175140348458 975000 ekin = 0.359834072253365 | erot = 0.414413971021917 | epot = -15.3917620780827 | etot = -14.6175140348075 976000 ekin = 0.364500158165173 | erot = 0.400933139115753 | epot = -15.3829473320587 | etot = -14.6175140347778 977000 ekin = 0.370148756532453 | erot = 0.387909813696966 | epot = -15.3755726049891 | etot = -14.6175140347597 978000 ekin = 0.376577842833186 | erot = 0.375830059082977 | epot = -15.3699219366708 | etot = -14.6175140347546 979000 ekin = 0.383436289100162 | erot = 0.365125297246737 | epot = -15.3660756211092 | etot = -14.6175140347623 980000 ekin = 0.390251542223268 | erot = 0.356144397459458 | epot = -15.3639099744644 | etot = -14.6175140347817 981000 ekin = 0.396471539317057 | erot = 0.349132547197909 | epot = -15.3631181213249 | etot = -14.61751403481 982000 ekin = 0.401514997592997 | erot = 0.34421743579967 | epot = -15.3632464682369 | etot = -14.6175140348443 983000 ekin = 0.404823458771299 | erot = 0.341402706416171 | epot = -15.363740200069 | etot = -14.6175140348815 984000 ekin = 0.40590886668649 | erot = 0.340568324597754 | epot = -15.363991226203 | etot = -14.6175140349188 985000 ekin = 0.404391803061251 | erot = 0.341477444720376 | epot = -15.3633832827353 | etot = -14.6175140349537 986000 ekin = 0.400027422801557 | erot = 0.343789434461309 | epot = -15.3613308922472 | etot = -14.6175140349843 987000 ekin = 0.39271818074518 | erot = 0.347078806738243 | epot = -15.3573110224926 | etot = -14.6175140350092 988000 ekin = 0.382514239214593 | erot = 0.350859769146629 | epot = -15.3508880433885 | etot = -14.6175140350273 989000 ekin = 0.369603726654222 | erot = 0.35461583718875 | epot = -15.3417335988805 | etot = -14.6175140350376 990000 ekin = 0.354295674461627 | erot = 0.357833454087969 | epot = -15.3296431635889 | etot = -14.6175140350393 991000 ekin = 0.336998529351739 | erot = 0.360037895318097 | epot = -15.3145504597016 | etot = -14.6175140350318 992000 ekin = 0.318196763890777 | erot = 0.36082906519084 | epot = -15.2965398640959 | etot = -14.6175140350143 993000 ekin = 0.298427479538935 | erot = 0.35991430308946 | epot = -15.2758558176151 | etot = -14.6175140349867 994000 ekin = 0.278258203580379 | erot = 0.357135170965394 | epot = -15.2529074094949 | etot = -14.6175140349491 995000 ekin = 0.258266471895333 | erot = 0.3524854802127 | epot = -15.2282659870102 | etot = -14.6175140349022 996000 ekin = 0.239021351636219 | erot = 0.346118523027928 | epot = -15.2026539095113 | etot = -14.6175140348472 997000 ekin = 0.221066818081282 | erot = 0.338342492442889 | epot = -15.1769233453103 | etot = -14.6175140347861 998000 ekin = 0.204906835818327 | erot = 0.329604233509051 | epot = -15.1520251040489 | etot = -14.6175140347215 999000 ekin = 0.190992053959175 | erot = 0.320462575794979 | epot = -15.1289686644105 | etot = -14.6175140346564 1000000 ekin = 0.179708146665515 | erot = 0.311553394429263 | epot = -15.1087755756886 | etot = -14.6175140345938 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -0.00013590491 Loop time of 22.0853 on 1 procs for 1000000 steps with 10 atoms Performance: 39120.988 tau/day, 45278.921 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.818 | 17.818 | 17.818 | 0.0 | 80.68 Bond | 0.67599 | 0.67599 | 0.67599 | 0.0 | 3.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29087 | 0.29087 | 0.29087 | 0.0 | 1.32 Output | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.00 Modify | 2.8906 | 2.8906 | 2.8906 | 0.0 | 13.09 Other | | 0.41 | | | 1.86 Nlocal: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45 Ave neighs/atom = 4.5 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* Total wall time: 0:00:22 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 index aff8fe9bb..6ee77cb00 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.24Mar17.duplex1.g++.4 @@ -1,1167 +1,1167 @@ LAMMPS (24 Mar 2017) variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex1 orthogonal box = (-20 -20 -20) to (20 20 20) 1 by 2 by 2 MPI processor grid reading atoms ... 10 atoms reading velocities ... 10 velocities 10 ellipsoids scanning bonds ... 2 = max bonds/atom reading bonds ... 8 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 2 = max # of 1-4 neighbors 4 = max # of special neighbors set atom * mass 3.1575 10 settings made for mass group all type 1 4 10 atoms in group all # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 # NVE ensemble fix 1 all nve/dot #fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.6274 ghost atom cutoff = 2.6274 binsize = 1.3137, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna2/stk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna2/hbond, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna2/xstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna2/coaxstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (6) pair oxdna2/dh, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 3000 ekin = 0.0099503525964896 | erot = 0.0381961780846439 | epot = -14.6656605650904 | etot = -14.6175140344093 4000 ekin = 0.0173418024861991 | erot = 0.0669935184860482 | epot = -14.7018493554381 | etot = -14.6175140344659 5000 ekin = 0.0264109356285965 | erot = 0.102878288094483 | epot = -14.7468032582586 | etot = -14.6175140345355 6000 ekin = 0.0368533113591267 | erot = 0.14504542056981 | epot = -14.7994127665446 | etot = -14.6175140346157 7000 ekin = 0.0483200640564583 | erot = 0.192565862515414 | epot = -14.8583999612755 | etot = -14.6175140347036 8000 ekin = 0.0604312317605635 | erot = 0.244417870131371 | epot = -14.9223631366881 | etot = -14.6175140347962 9000 ekin = 0.072790711967127 | erot = 0.299521949931656 | epot = -14.9898266967887 | etot = -14.6175140348899 10000 ekin = 0.0850022498874609 | erot = 0.356777997217668 | epot = -15.0592942820866 | etot = -14.6175140349815 11000 ekin = 0.0966857134040954 | erot = 0.415102860829322 | epot = -15.1293026093009 | etot = -14.6175140350675 12000 ekin = 0.107492790688356 | erot = 0.473466334177699 | epot = -15.1984731600111 | etot = -14.617514035145 13000 ekin = 0.117121180381612 | erot = 0.530923485009329 | epot = -15.2655587006024 | etot = -14.6175140352115 14000 ekin = 0.125326348459051 | erot = 0.586641324447251 | epot = -15.3294817081714 | etot = -14.6175140352651 15000 ekin = 0.131930017119328 | erot = 0.63991810423422 | epot = -15.3893621566583 | etot = -14.6175140353048 16000 ekin = 0.136824741331405 | erot = 0.690194029500566 | epot = -15.4445328061626 | etot = -14.6175140353306 17000 ekin = 0.139974218116171 | erot = 0.737052866147306 | epot = -15.4945411196066 | etot = -14.6175140353432 18000 ekin = 0.141409342139797 | erot = 0.780214750583043 | epot = -15.5391381280668 | etot = -14.617514035344 19000 ekin = 0.141220424903361 | erot = 0.819521373491177 | epot = -15.5782558337298 | etot = -14.6175140353352 20000 ekin = 0.139546371890511 | erot = 0.854915474127585 | epot = -15.6119758813374 | etot = -14.6175140353193 21000 ekin = 0.136561897558541 | erot = 0.886417110947522 | epot = -15.6404930438047 | etot = -14.6175140352986 22000 ekin = 0.132464002543684 | erot = 0.914099368829796 | epot = -15.6640774066492 | etot = -14.6175140352758 23000 ekin = 0.127458921012898 | erot = 0.938065991541741 | epot = -15.6830389478072 | etot = -14.6175140352525 24000 ekin = 0.121750582423396 | erot = 0.958432936326346 | epot = -15.6976975539803 | etot = -14.6175140352306 25000 ekin = 0.115531361419039 | erot = 0.975315142931434 | epot = -15.7083605395612 | etot = -14.6175140352107 26000 ekin = 0.108975565586195 | erot = 0.988819027952452 | epot = -15.715308628732 | etot = -14.6175140351934 27000 ekin = 0.102235785319183 | erot = 0.999040485514706 | epot = -15.7187903060122 | etot = -14.6175140351783 28000 ekin = 0.0954419434320554 | erot = 1.00606759141037 | epot = -15.7190235700075 | etot = -14.6175140351651 29000 ekin = 0.0887026587346012 | erot = 1.00998681843686 | epot = -15.7162035123244 | etot = -14.6175140351529 30000 ekin = 0.0821083868016836 | erot = 1.01089138149989 | epot = -15.7105138034423 | etot = -14.6175140351407 31000 ekin = 0.0757357206090521 | erot = 1.00889031641421 | epot = -15.702140072151 | etot = -14.6175140351278 32000 ekin = 0.0696522149391935 | erot = 1.00411701390103 | epot = -15.6912832639534 | etot = -14.6175140351132 33000 ekin = 0.0639211300031737 | erot = 0.996736133736263 | epot = -15.6781712988358 | etot = -14.6175140350964 34000 ekin = 0.0586055597942697 | erot = 0.986948071944207 | epot = -15.6630676668155 | etot = -14.617514035077 35000 ekin = 0.0537715085522448 | erot = 0.974990414618501 | epot = -15.6462759582258 | etot = -14.617514035055 36000 ekin = 0.0494895953267295 | erot = 0.961136064968264 | epot = -15.6281396953257 | etot = -14.6175140350307 37000 ekin = 0.0458351949408502 | erot = 0.945687966087874 | epot = -15.6090371960337 | etot = -14.617514035005 38000 ekin = 0.0428869588018996 | erot = 0.928970560853581 | epot = -15.5893715546342 | etot = -14.6175140349787 39000 ekin = 0.0407237982125063 | erot = 0.911318339680438 | epot = -15.5695561728459 | etot = -14.617514034953 40000 ekin = 0.0394205547756063 | erot = 0.893062038098217 | epot = -15.5499966278032 | etot = -14.6175140349294 41000 ekin = 0.0390427256108178 | erot = 0.874513269991183 | epot = -15.5310700305113 | etot = -14.6175140349092 42000 ekin = 0.0396407506458889 | erot = 0.855948622306388 | epot = -15.5131034078463 | etot = -14.617514034894 43000 ekin = 0.0412444930542012 | erot = 0.837594480923648 | epot = -15.4963530088627 | etot = -14.6175140348848 44000 ekin = 0.0438586280729573 | erot = 0.819614069272763 | epot = -15.4809867322283 | etot = -14.6175140348826 45000 ekin = 0.0474596621514809 | erot = 0.802098297010425 | epot = -15.4670719940496 | etot = -14.6175140348876 46000 ekin = 0.0519951857190001 | erot = 0.785061947877089 | epot = -15.4545711684958 | etot = -14.6175140348997 47000 ekin = 0.0573856747188828 | erot = 0.768446392385995 | epot = -15.4433461020223 | etot = -14.6175140349174 48000 ekin = 0.0635286843628562 | erot = 0.752129335015535 | epot = -15.433172054318 | etot = -14.6175140349396 49000 ekin = 0.0703046735384702 | erot = 0.735941123250163 | epot = -15.4237598317528 | etot = -14.6175140349642 50000 ekin = 0.0775831019852491 | erot = 0.719686007780774 | epot = -15.4147831447551 | etot = -14.6175140349891 51000 ekin = 0.0852270843840623 | erot = 0.703165726694424 | epot = -15.4059068460916 | etot = -14.6175140350132 52000 ekin = 0.0930950223446157 | erot = 0.686202231165621 | epot = -15.3968112885448 | etot = -14.6175140350346 53000 ekin = 0.101038429252411 | erot = 0.668656546988554 | epot = -15.3872090112944 | etot = -14.6175140350534 54000 ekin = 0.108896540979999 | erot = 0.65044172617409 | epot = -15.3768523022237 | etot = -14.6175140350696 55000 ekin = 0.116489881625605 | erot = 0.631529329347953 | epot = -15.3655332460571 | etot = -14.6175140350836 56000 ekin = 0.12361610349128 | erot = 0.611950383382754 | epot = -15.3530805219694 | etot = -14.6175140350954 57000 ekin = 0.130051530400511 | erot = 0.591792721317636 | epot = -15.3393582868229 | etot = -14.6175140351047 58000 ekin = 0.135560625192868 | erot = 0.571196690673809 | epot = -15.3242713509772 | etot = -14.6175140351105 59000 ekin = 0.13991335082652 | erot = 0.550350463180971 | epot = -15.307777849119 | etot = -14.6175140351115 60000 ekin = 0.142907875045205 | erot = 0.529485019663366 | epot = -15.2899069298149 | etot = -14.6175140351063 61000 ekin = 0.144394224776987 | erot = 0.508867904999859 | epot = -15.2707761648709 | etot = -14.6175140350941 62000 ekin = 0.14429400378525 | erot = 0.488794507593493 | epot = -15.2506025464535 | etot = -14.6175140350748 63000 ekin = 0.142612256997681 | erot = 0.469576039422599 | epot = -15.2297023314693 | etot = -14.617514035049 64000 ekin = 0.139439544726489 | erot = 0.451524344955609 | epot = -15.2084779247008 | etot = -14.6175140350187 65000 ekin = 0.134944526553205 | erot = 0.434934714914789 | epot = -15.1873932764541 | etot = -14.6175140349861 66000 ekin = 0.129359146357915 | erot = 0.42006860776795 | epot = -15.1669417890793 | etot = -14.6175140349534 67000 ekin = 0.122959458763979 | erot = 0.407138362060406 | epot = -15.1476118557473 | etot = -14.6175140349229 68000 ekin = 0.116045210525348 | erot = 0.396295631876791 | epot = -15.1298548772989 | etot = -14.6175140348967 69000 ekin = 0.108920722072196 | erot = 0.387624589972286 | epot = -15.1140593469203 | etot = -14.6175140348758 70000 ekin = 0.10187874072944 | erot = 0.381140173640969 | epot = -15.1005329492312 | etot = -14.6175140348608 71000 ekin = 0.0951880561483024 | erot = 0.376791007701474 | epot = -15.0894930987017 | etot = -14.6175140348519 72000 ekin = 0.0890849677261225 | erot = 0.374466237250124 | epot = -15.0810652398251 | etot = -14.6175140348489 73000 ekin = 0.0837682427021172 | erot = 0.37400534759948 | epot = -15.0752876251526 | etot = -14.617514034851 74000 ekin = 0.0793969849743902 | erot = 0.375210076750066 | epot = -15.0721210965819 | etot = -14.6175140348574 75000 ekin = 0.0760907865069309 | erot = 0.377857644571635 | epot = -15.0714624659456 | etot = -14.617514034867 76000 ekin = 0.073931583490861 | erot = 0.381714646754472 | epot = -15.073160265124 | etot = -14.6175140348787 77000 ekin = 0.0729667273608691 | erot = 0.386551032955436 | epot = -15.0770317952076 | etot = -14.6175140348913 78000 ekin = 0.0732128655080132 | erot = 0.392153586682573 | epot = -15.0828804870945 | etot = -14.6175140349039 79000 ekin = 0.0746602878351816 | erot = 0.398338263928879 | epot = -15.0905125866795 | etot = -14.6175140349154 80000 ekin = 0.0772774298946258 | erot = 0.404960669862598 | epot = -15.0997521346822 | etot = -14.617514034925 81000 ekin = 0.0810152396747851 | erot = 0.411923913358685 | epot = -15.1104531879654 | etot = -14.617514034932 82000 ekin = 0.0858111278281503 | erot = 0.419183131304765 | epot = -15.122508294069 | etot = -14.6175140349361 83000 ekin = 0.0915922459207823 | erot = 0.426746154030485 | epot = -15.1358524348888 | etot = -14.6175140349375 84000 ekin = 0.0982778862655832 | erot = 0.434670094582864 | epot = -15.1504620157849 | etot = -14.6175140349364 85000 ekin = 0.105780875252437 | erot = 0.443054055542249 | epot = -15.1663489657283 | etot = -14.6175140349336 86000 ekin = 0.114007936320836 | erot = 0.452028591870875 | epot = -15.1835505631216 | etot = -14.6175140349299 87000 ekin = 0.122859117093393 | erot = 0.461742961599463 | epot = -15.2021161136192 | etot = -14.6175140349264 88000 ekin = 0.132226490250757 | erot = 0.472351454261397 | epot = -15.2220919794359 | etot = -14.6175140349237 89000 ekin = 0.141992430435586 | erot = 0.48400015022936 | epot = -15.243506615588 | etot = -14.6175140349231 90000 ekin = 0.152027823849156 | erot = 0.496815313840275 | epot = -15.2663571726144 | etot = -14.617514034925 91000 ekin = 0.162190574344531 | erot = 0.510894287760946 | epot = -15.2905988970356 | etot = -14.6175140349301 92000 ekin = 0.172324730223634 | erot = 0.526299304076921 | epot = -15.3161380692392 | etot = -14.6175140349387 93000 ekin = 0.182260479602882 | erot = 0.543054150884053 | epot = -15.3428286654374 | etot = -14.6175140349505 94000 ekin = 0.19181516642483 | erot = 0.561143224560411 | epot = -15.3704724259507 | etot = -14.6175140349654 95000 ekin = 0.200795384590157 | erot = 0.580512230413436 | epot = -15.398821649987 | etot = -14.6175140349834 96000 ekin = 0.209000133284529 | erot = 0.601069706845066 | epot = -15.4275838751334 | etot = -14.6175140350038 97000 ekin = 0.216224974983237 | erot = 0.62268863993255 | epot = -15.4564276499423 | etot = -14.6175140350265 98000 ekin = 0.222267131485539 | erot = 0.6452076702458 | epot = -15.4849888367823 | etot = -14.617514035051 99000 ekin = 0.226931474008825 | erot = 0.668431711039527 | epot = -15.5128772201251 | etot = -14.6175140350767 100000 ekin = 0.230037392185109 | erot = 0.692132125756159 | epot = -15.5396835530446 | etot = -14.6175140351033 101000 ekin = 0.231426538774162 | erot = 0.716046886548711 | epot = -15.5649874604531 | etot = -14.6175140351302 102000 ekin = 0.230971416185847 | erot = 0.739881303910146 | epot = -15.5883667552525 | etot = -14.6175140351565 103000 ekin = 0.228584676860608 | erot = 0.763309953364731 | epot = -15.6094086654068 | etot = -14.6175140351814 104000 ekin = 0.224228843046253 | erot = 0.78598032692129 | epot = -15.6277232051714 | etot = -14.6175140352039 105000 ekin = 0.217925953180068 | erot = 0.807518535459536 | epot = -15.6429585238624 | etot = -14.6175140352228 106000 ekin = 0.209766205881383 | erot = 0.827537066837229 | epot = -15.6548173079557 | etot = -14.6175140352371 107000 ekin = 0.199914663118832 | erot = 0.845644346598305 | epot = -15.6630730449629 | etot = -14.6175140352458 108000 ekin = 0.188614735690438 | erot = 0.86145556230374 | epot = -15.6675843332424 | etot = -14.6175140352482 109000 ekin = 0.176187061060969 | erot = 0.874603999194657 | epot = -15.6683050954996 | etot = -14.617514035244 110000 ekin = 0.163022626611269 | erot = 0.884752084634178 | epot = -15.6652887464788 | etot = -14.6175140352334 111000 ekin = 0.149569382110055 | erot = 0.891601400936344 | epot = -15.6586848182636 | etot = -14.6175140352172 112000 ekin = 0.136312261124298 | erot = 0.894901120601569 | epot = -15.6487274169225 | etot = -14.6175140351967 113000 ekin = 0.123747404857111 | erot = 0.894454602034433 | epot = -15.635716042065 | etot = -14.6175140351735 114000 ekin = 0.112352324429236 | erot = 0.89012419645392 | epot = -15.6199905560327 | etot = -14.6175140351496 115000 ekin = 0.102554569787019 | erot = 0.881834585428133 | epot = -15.601903190342 | etot = -14.6175140351268 116000 ekin = 0.094702004709198 | erot = 0.869575126615747 | epot = -15.5817911664316 | etot = -14.6175140351067 117000 ekin = 0.0890378681933156 | erot = 0.853401690495617 | epot = -15.5599535937792 | etot = -14.6175140350902 118000 ekin = 0.0856833736304911 | erot = 0.833438318820653 | epot = -15.536635727529 | etot = -14.6175140350778 119000 ekin = 0.0846297171115028 | erot = 0.809878764033866 | epot = -15.5120225162146 | etot = -14.6175140350693 120000 ekin = 0.0857402026933537 | erot = 0.782987649503194 | epot = -15.4862418872603 | etot = -14.6175140350638 121000 ekin = 0.0887619781646647 | erot = 0.753100709617513 | epot = -15.4593767228421 | etot = -14.61751403506 122000 ekin = 0.0933458418333701 | erot = 0.720623403983765 | epot = -15.4314832808735 | etot = -14.6175140350564 123000 ekin = 0.0990718975136712 | erot = 0.686027198351099 | epot = -15.4026131309163 | etot = -14.6175140350515 124000 ekin = 0.10547856753477 | erot = 0.649842971568616 | epot = -15.3728355741476 | etot = -14.6175140350442 125000 ekin = 0.112092583657157 | erot = 0.612651306911466 | epot = -15.3422579256018 | etot = -14.6175140350331 126000 ekin = 0.118457948669929 | erot = 0.575069793126885 | epot = -15.3110417768148 | etot = -14.6175140350179 127000 ekin = 0.12416235209736 | erot = 0.537737821904032 | epot = -15.2794142089994 | etot = -14.617514034998 128000 ekin = 0.12886000047466 | erot = 0.50129966007338 | epot = -15.2476736955216 | etot = -14.6175140349735 129000 ekin = 0.132290197680968 | erot = 0.466386755141928 | epot = -15.2161909877676 | etot = -14.6175140349447 130000 ekin = 0.134291248322799 | erot = 0.433600287194598 | epot = -15.1854055704295 | etot = -14.6175140349121 131000 ekin = 0.134809368078731 | erot = 0.403494917850824 | epot = -15.1558183208059 | etot = -14.6175140348763 132000 ekin = 0.133902311412609 | erot = 0.376564532721137 | epot = -15.1279808789722 | etot = -14.6175140348384 133000 ekin = 0.131737425949523 | erot = 0.35323055944927 | epot = -15.102482020198 | etot = -14.6175140347992 134000 ekin = 0.128583872249503 | erot = 0.333833200744645 | epot = -15.0799311077543 | etot = -14.6175140347601 135000 ekin = 0.124798858318881 | erot = 0.318625678761018 | epot = -15.0609385718023 | etot = -14.6175140347224 136000 ekin = 0.120807966950657 | erot = 0.307771366705204 | epot = -15.0460933683435 | etot = -14.6175140346876 137000 ekin = 0.117080018573046 | erot = 0.301343503849178 | epot = -15.0359375570798 | etot = -14.6175140346576 138000 ekin = 0.11409740445119 | erot = 0.299327064918184 | epot = -15.0309385040035 | etot = -14.6175140346342 139000 ekin = 0.112323403877017 | erot = 0.30162229304682 | epot = -15.0314597315429 | etot = -14.6175140346191 140000 ekin = 0.112168587316825 | erot = 0.308049410073269 | epot = -15.0377320320041 | etot = -14.617514034614 141000 ekin = 0.113958896787242 | erot = 0.318354084563179 | epot = -15.0498270159708 | etot = -14.6175140346204 142000 ekin = 0.117908250109871 | erot = 0.332213334114279 | epot = -15.0676356188632 | etot = -14.6175140346391 143000 ekin = 0.124098500240005 | erot = 0.349241744869171 | epot = -15.0908542797795 | etot = -14.6175140346704 144000 ekin = 0.132469049162189 | erot = 0.368998042344344 | epot = -15.1189811262203 | etot = -14.6175140347138 145000 ekin = 0.142817534773286 | erot = 0.390992018433719 | epot = -15.1513235879751 | etot = -14.6175140347681 146000 ekin = 0.154812002594074 | erot = 0.414692148539669 | epot = -15.1870181859652 | etot = -14.6175140348314 147000 ekin = 0.168013608208222 | erot = 0.439534147564146 | epot = -15.2250617906734 | etot = -14.617514034901 148000 ekin = 0.181907755044263 | erot = 0.464930715993231 | epot = -15.2643525060114 | etot = -14.617514034974 149000 ekin = 0.195940689918476 | erot = 0.490282644231627 | epot = -15.303737369197 | etot = -14.6175140350469 150000 ekin = 0.209558115498224 | erot = 0.514991307803342 | epot = -15.3420634584183 | etot = -14.6175140351167 151000 ekin = 0.222242375358764 | erot = 0.538472447670959 | epot = -15.37822885821 | etot = -14.6175140351803 152000 ekin = 0.233545181100908 | erot = 0.560170967505261 | epot = -15.4112301838413 | etot = -14.6175140352351 153000 ekin = 0.243113638171877 | erot = 0.579575715964384 | epot = -15.4402033894153 | etot = -14.6175140352791 154000 ekin = 0.250708030719506 | erot = 0.596234520730852 | epot = -15.4644565867613 | etot = -14.617514035311 155000 ekin = 0.256210874594867 | erot = 0.60976818504912 | epot = -15.4834930949737 | etot = -14.6175140353297 156000 ekin = 0.259627463842678 | erot = 0.619882772314523 | epot = -15.4970242714926 | etot = -14.6175140353354 157000 ekin = 0.261078756733762 | erot = 0.626379517381851 | epot = -15.5049723094439 | etot = -14.6175140353283 158000 ekin = 0.260787877594799 | erot = 0.629161788909728 | epot = -15.5074637018138 | etot = -14.6175140353093 159000 ekin = 0.259061752299363 | erot = 0.628238692725143 | epot = -15.5048144803044 | etot = -14.6175140352799 160000 ekin = 0.256269476947947 | erot = 0.623725097357694 | epot = -15.4975086095473 | etot = -14.6175140352416 161000 ekin = 0.252818974262676 | erot = 0.615838055764808 | epot = -15.486171065224 | etot = -14.6175140351965 162000 ekin = 0.249133354780831 | erot = 0.604889772113657 | epot = -15.471537162041 | etot = -14.6175140351465 163000 ekin = 0.245628201594069 | erot = 0.591277407065719 | epot = -15.4544196437535 | etot = -14.6175140350937 164000 ekin = 0.242690765770497 | erot = 0.575470125399849 | epot = -15.4356749262106 | etot = -14.6175140350402 165000 ekin = 0.240661818237638 | erot = 0.557993868663582 | epot = -15.4161697218892 | etot = -14.617514034988 166000 ekin = 0.239820672159809 | erot = 0.53941438884916 | epot = -15.3967490959478 | etot = -14.6175140349388 167000 ekin = 0.240373682616981 | erot = 0.520319112884548 | epot = -15.3782068303959 | etot = -14.6175140348944 168000 ekin = 0.24244635767337 | erot = 0.501298426047094 | epot = -15.3612588185766 | etot = -14.6175140348562 169000 ekin = 0.246079081489486 | erot = 0.482926967022081 | epot = -15.3465200833369 | etot = -14.6175140348253 170000 ekin = 0.251226355670601 | erot = 0.465745518941346 | epot = -15.3344859094148 | etot = -14.6175140348028 171000 ekin = 0.257759407502439 | erot = 0.450244072412675 | epot = -15.3255175147044 | etot = -14.6175140347893 172000 ekin = 0.265471962314995 | erot = 0.43684655757276 | epot = -15.3198325546728 | etot = -14.617514034785 173000 ekin = 0.274088992052566 | erot = 0.425897760802307 | epot = -15.317500787645 | etot = -14.6175140347901 174000 ekin = 0.283278228107989 | erot = 0.417652965987653 | epot = -15.3184452288998 | etot = -14.6175140348041 175000 ekin = 0.292664164217049 | erot = 0.41227065206718 | epot = -15.3224488511106 | etot = -14.6175140348264 176000 ekin = 0.301844276743974 | erot = 0.409808663993543 | epot = -15.3291669755933 | etot = -14.6175140348558 177000 ekin = 0.310407103277722 | erot = 0.410224178773613 | epot = -15.338145316942 | etot = -14.6175140348907 178000 ekin = 0.317951707448459 | erot = 0.413377690533319 | epot = -15.3488434329112 | etot = -14.6175140349295 179000 ekin = 0.324107901131331 | erot = 0.419041092199345 | epot = -15.3606630283007 | etot = -14.61751403497 180000 ekin = 0.328556397748226 | erot = 0.426909726007329 | epot = -15.3729801587658 | etot = -14.6175140350103 181000 ekin = 0.331047834153872 | erot = 0.436618006902467 | epot = -15.3851798761041 | etot = -14.6175140350478 182000 ekin = 0.331419420114469 | erot = 0.447757936314679 | epot = -15.3966913915095 | etot = -14.6175140350803 183000 ekin = 0.32960779233749 | erot = 0.459899520065503 | epot = -15.4070213475091 | etot = -14.6175140351061 184000 ekin = 0.325656516855028 | erot = 0.472611792133139 | epot = -15.4157823441118 | etot = -14.6175140351236 185000 ekin = 0.319716934487211 | erot = 0.485483030927449 | epot = -15.4227140005469 | etot = -14.6175140351322 186000 ekin = 0.312041347782212 | erot = 0.498138700398001 | epot = -15.4276940833121 | etot = -14.6175140351319 187000 ekin = 0.302968200961153 | erot = 0.510255791848845 | epot = -15.4307380279334 | etot = -14.6175140351234 188000 ekin = 0.292899787356355 | erot = 0.5215725520513 | epot = -15.4319863745157 | etot = -14.6175140351081 189000 ekin = 0.282274048055605 | erot = 0.531893031493143 | epot = -15.4316811146372 | etot = -14.6175140350884 190000 ekin = 0.271533034588949 | erot = 0.541086413296656 | epot = -15.4301334829521 | etot = -14.6175140350665 191000 ekin = 0.261091384545176 | erot = 0.549081610185661 | epot = -15.4276870297757 | etot = -14.6175140350448 192000 ekin = 0.251308489707993 | erot = 0.555858063434326 | epot = -15.4246805881679 | etot = -14.6175140350256 193000 ekin = 0.242467771119499 | erot = 0.561433978654792 | epot = -15.4214157847846 | etot = -14.6175140350103 194000 ekin = 0.234765581624083 | erot = 0.565853352187983 | epot = -15.4181329688119 | etot = -14.6175140349998 195000 ekin = 0.228310848060933 | erot = 0.569173077812972 | epot = -15.414997960868 | etot = -14.6175140349941 196000 ekin = 0.223134890549791 | erot = 0.571451208607789 | epot = -15.4121001341501 | etot = -14.6175140349925 197000 ekin = 0.219209242155479 | erot = 0.572737138234515 | epot = -15.4094604153842 | etot = -14.6175140349942 198000 ekin = 0.216468062808567 | erot = 0.573064123809139 | epot = -15.4070462216157 | etot = -14.6175140349979 199000 ekin = 0.214831137522102 | erot = 0.572444258405115 | epot = -15.4047894309295 | etot = -14.6175140350023 200000 ekin = 0.214223573901692 | erot = 0.570865760664587 | epot = -15.402603369573 | etot = -14.6175140350067 201000 ekin = 0.214589119166338 | erot = 0.568292309388425 | epot = -15.4003954635655 | etot = -14.6175140350107 202000 ekin = 0.215895325601886 | erot = 0.564664121435213 | epot = -15.3980734820515 | etot = -14.6175140350144 203000 ekin = 0.218130347569574 | erot = 0.559900543320399 | epot = -15.3955449259083 | etot = -14.6175140350184 204000 ekin = 0.221292667473328 | erot = 0.553904074219809 | epot = -15.3927107767163 | etot = -14.6175140350232 205000 ekin = 0.225376258610291 | erot = 0.546565915590086 | epot = -15.3894562092301 | etot = -14.6175140350297 206000 ekin = 0.230354397528691 | erot = 0.537773288685104 | epot = -15.3856417212522 | etot = -14.6175140350384 207000 ekin = 0.236165428414371 | erot = 0.527418806931578 | epot = -15.381098270395 | etot = -14.617514035049 208000 ekin = 0.242703261860097 | erot = 0.515412077176742 | epot = -15.3756293740978 | etot = -14.617514035061 209000 ekin = 0.249814382549771 | erot = 0.501693407692904 | epot = -15.3690218253158 | etot = -14.6175140350732 210000 ekin = 0.257301864855487 | erot = 0.486249049966601 | epot = -15.3610649499058 | etot = -14.6175140350838 211000 ekin = 0.264935635394205 | erot = 0.469126912721255 | epot = -15.3515765832064 | etot = -14.6175140350909 212000 ekin = 0.272467183646432 | erot = 0.450451153648385 | epot = -15.3404323723875 | etot = -14.6175140350927 213000 ekin = 0.279646306736913 | erot = 0.43043370267778 | epot = -15.3275940445023 | etot = -14.6175140350876 214000 ekin = 0.2862376112769 | erot = 0.409381288017335 | epot = -15.3131329343688 | etot = -14.6175140350746 215000 ekin = 0.292034643872931 | erot = 0.387696263733716 | epot = -15.29724494266 | etot = -14.6175140350534 216000 ekin = 0.296870258153004 | erot = 0.365870567410597 | epot = -15.2802548605881 | etot = -14.6175140350245 217000 ekin = 0.300622666325324 | erot = 0.344472695101548 | epot = -15.2626093964159 | etot = -14.617514034989 218000 ekin = 0.303217269541565 | erot = 0.324128407396833 | epot = -15.2448597118871 | etot = -14.6175140349487 219000 ekin = 0.30462484391226 | erot = 0.305496496150472 | epot = -15.2276353749682 | etot = -14.6175140349055 220000 ekin = 0.304856982074418 | erot = 0.28924122167423 | epot = -15.2116122386105 | etot = -14.6175140348619 221000 ekin = 0.303959749544728 | erot = 0.276003133760621 | epot = -15.1974769181254 | etot = -14.61751403482 222000 ekin = 0.302006434071344 | erot = 0.266369862263784 | epot = -15.1858903311172 | etot = -14.6175140347821 223000 ekin = 0.299090105491097 | erot = 0.260848208952983 | epot = -15.1774523491944 | etot = -14.6175140347503 224000 ekin = 0.295316503745814 | erot = 0.259838588555869 | epot = -15.172669127028 | etot = -14.6175140347263 225000 ekin = 0.290797600318129 | erot = 0.263612591734552 | epot = -15.1719242267643 | etot = -14.6175140347116 226000 ekin = 0.285646103233329 | erot = 0.272294318079252 | epot = -15.1754544560199 | etot = -14.6175140347073 227000 ekin = 0.27997101868972 | erot = 0.285846075010759 | epot = -15.1833311284149 | etot = -14.6175140347144 228000 ekin = 0.273874374728189 | erot = 0.30405906911905 | epot = -15.1954474785805 | etot = -14.6175140347332 229000 ekin = 0.267449174160499 | erot = 0.326549807965651 | epot = -15.2115130168897 | etot = -14.6175140347636 230000 ekin = 0.260778614119454 | erot = 0.352763004039823 | epot = -15.2310556529641 | etot = -14.6175140348048 231000 ekin = 0.253936564977397 | erot = 0.381981763344756 | epot = -15.2534323631777 | etot = -14.6175140348555 232000 ekin = 0.246989230842658 | erot = 0.413345683736729 | epot = -15.2778489494936 | etot = -14.6175140349142 233000 ekin = 0.239997814735999 | erot = 0.445877135783826 | epot = -15.3033889854983 | etot = -14.6175140349785 234000 ekin = 0.233021891669954 | erot = 0.478515439398985 | epot = -15.3290513661143 | etot = -14.6175140350454 235000 ekin = 0.226123071286447 | erot = 0.510157919201476 | epot = -15.3537950255997 | etot = -14.6175140351118 236000 ekin = 0.219368436952772 | erot = 0.539706010633882 | epot = -15.3765884827611 | etot = -14.6175140351745 237000 ekin = 0.212833212708605 | erot = 0.566113832023257 | epot = -15.3964610799619 | etot = -14.61751403523 238000 ekin = 0.206602165162868 | erot = 0.588436180449293 | epot = -15.4125523808878 | etot = -14.6175140352756 239000 ekin = 0.200769360307751 | erot = 0.605872583258375 | epot = -15.4241559788754 | etot = -14.6175140353093 240000 ekin = 0.195436190928629 | erot = 0.617803458377821 | epot = -15.4307536846357 | etot = -14.6175140353292 241000 ekin = 0.190707920284747 | erot = 0.623817360380854 | epot = -15.4320393160006 | etot = -14.617514035335 242000 ekin = 0.186689132524139 | erot = 0.623726737659663 | epot = -15.4279299055104 | etot = -14.6175140353266 243000 ekin = 0.183478880874974 | erot = 0.617571857376276 | epot = -15.4185647735561 | etot = -14.6175140353049 244000 ekin = 0.18116616676021 | erot = 0.605612923712308 | epot = -15.4042931257437 | etot = -14.6175140352712 245000 ekin = 0.179826690516149 | erot = 0.588311983397651 | epot = -15.3856527091413 | etot = -14.6175140352275 246000 ekin = 0.17952147334509 | erot = 0.566306329739293 | epot = -15.3633418382601 | etot = -14.6175140351757 247000 ekin = 0.180297726609518 | erot = 0.540375528723556 | epot = -15.3381872904514 | etot = -14.6175140351183 248000 ekin = 0.182192022181396 | erot = 0.511404282991674 | epot = -15.3111103402302 | etot = -14.6175140350572 249000 ekin = 0.185235475059317 | erot = 0.480343275337862 | epot = -15.2830927853916 | etot = -14.6175140349945 250000 ekin = 0.189460324578836 | erot = 0.448169956262068 | epot = -15.255144315773 | etot = -14.6175140349321 251000 ekin = 0.194907020012373 | erot = 0.415851007132876 | epot = -15.228272062017 | etot = -14.6175140348717 252000 ekin = 0.201630699423839 | erot = 0.384307951122292 | epot = -15.2034526853611 | etot = -14.617514034815 253000 ekin = 0.20970581525618 | erot = 0.354387113740114 | epot = -15.1816069637594 | etot = -14.6175140347631 254000 ekin = 0.219227629547435 | erot = 0.326834860919777 | epot = -15.1635765251848 | etot = -14.6175140347176 255000 ekin = 0.230309407957435 | erot = 0.302278768995732 | epot = -15.1501022116327 | etot = -14.6175140346795 256000 ekin = 0.243074422922269 | erot = 0.281215109558699 | epot = -15.141803567131 | etot = -14.61751403465 257000 ekin = 0.257642364630155 | erot = 0.264002762946071 | epot = -15.1391591622066 | etot = -14.6175140346303 258000 ekin = 0.27411046110411 | erot = 0.250863404057696 | epot = -15.1424878997833 | etot = -14.6175140346215 259000 ekin = 0.292530483429778 | erot = 0.241887528333028 | epot = -15.1519320463872 | etot = -14.6175140346244 260000 ekin = 0.312883750215132 | erot = 0.23704560099139 | epot = -15.1674433858462 | etot = -14.6175140346397 261000 ekin = 0.335057071666337 | erot = 0.236203324625287 | epot = -15.1887744309592 | etot = -14.6175140346676 262000 ekin = 0.358823075933478 | erot = 0.239139750884219 | epot = -15.2154768615253 | etot = -14.6175140347076 263000 ekin = 0.383828346059002 | erot = 0.245566753569579 | epot = -15.2469091343872 | etot = -14.6175140347586 264000 ekin = 0.409592161639953 | erot = 0.255148290958821 | epot = -15.2822544874178 | etot = -14.617514034819 265000 ekin = 0.435517425640971 | erot = 0.267517972446788 | epot = -15.3205494329742 | etot = -14.6175140348864 266000 ekin = 0.460913759434669 | erot = 0.282293742227945 | epot = -15.3607215366204 | etot = -14.6175140349578 267000 ekin = 0.485031075313803 | erot = 0.299088986461064 | epot = -15.4016340968052 | etot = -14.6175140350303 268000 ekin = 0.50710051747369 | erot = 0.317519986656959 | epot = -15.4421345392314 | etot = -14.6175140351007 269000 ekin = 0.526378761163567 | erot = 0.337210258003277 | epot = -15.481103054333 | etot = -14.6175140351661 270000 ekin = 0.542191399557179 | erot = 0.357792786170331 | epot = -15.5174982209515 | etot = -14.617514035224 271000 ekin = 0.55397150127531 | erot = 0.37891139471306 | epot = -15.5503969312606 | etot = -14.6175140352722 272000 ekin = 0.561290243476898 | erot = 0.40022238743361 | epot = -15.5790266662199 | etot = -14.6175140353094 273000 ekin = 0.563877614617904 | erot = 0.42139725004376 | epot = -15.6027888999963 | etot = -14.6175140353346 274000 ekin = 0.561632338447624 | erot = 0.44212667165534 | epot = -15.6212730454506 | etot = -14.6175140353476 275000 ekin = 0.554621238224451 | erot = 0.462125606775406 | epot = -15.6342608803486 | etot = -14.6175140353487 276000 ekin = 0.543069132887202 | erot = 0.481138682331976 | epot = -15.6417218505579 | etot = -14.6175140353387 277000 ekin = 0.527340979965708 | erot = 0.498945052082867 | epot = -15.6438000673675 | etot = -14.6175140353189 278000 ekin = 0.50791833721729 | erot = 0.515361832413215 | epot = -15.6407942049214 | etot = -14.6175140352909 279000 ekin = 0.485372319601928 | erot = 0.530245473601801 | epot = -15.6331318284601 | etot = -14.6175140352564 280000 ekin = 0.460335116506523 | erot = 0.543490744711177 | epot = -15.6213398964351 | etot = -14.6175140352174 281000 ekin = 0.433471859960465 | erot = 0.555027349456908 | epot = -15.6060132445935 | etot = -14.6175140351761 282000 ekin = 0.405454262480516 | erot = 0.56481448000714 | epot = -15.5877827776223 | etot = -14.6175140351346 283000 ekin = 0.376937038993425 | erot = 0.572833827993367 | epot = -15.5672849020813 | etot = -14.6175140350945 284000 ekin = 0.34853774796245 | erot = 0.57908171193117 | epot = -15.5451334949501 | etot = -14.6175140350565 285000 ekin = 0.320820372083186 | erot = 0.583561068647179 | epot = -15.5218954757531 | etot = -14.6175140350227 286000 ekin = 0.294282726921471 | erot = 0.586274110946644 | epot = -15.4980708728619 | etot = -14.6175140349938 287000 ekin = 0.269347634013377 | erot = 0.587216475910743 | epot = -15.4740781448946 | etot = -14.6175140349705 288000 ekin = 0.24635770446757 | erot = 0.586373659773426 | epot = -15.450245399194 | etot = -14.6175140349531 289000 ekin = 0.22557352214574 | erot = 0.583720426232605 | epot = -15.4268079833199 | etot = -14.6175140349415 290000 ekin = 0.2071749628185 | erot = 0.579223657449731 | epot = -15.4039126552032 | etot = -14.6175140349349 291000 ekin = 0.191265313940318 | erot = 0.572848780864004 | epot = -15.3816281297367 | etot = -14.6175140349324 292000 ekin = 0.177877757396561 | erot = 0.564569470033125 | epot = -15.3599612623625 | etot = -14.6175140349328 293000 ekin = 0.166983649288562 | erot = 0.554379837682064 | epot = -15.3388775219052 | etot = -14.6175140349346 294000 ekin = 0.158501898150816 | erot = 0.542307895558441 | epot = -15.3183238286455 | etot = -14.6175140349363 295000 ekin = 0.152308641379775 | erot = 0.528428741575586 | epot = -15.2982514178919 | etot = -14.6175140349366 296000 ekin = 0.148246390134261 | erot = 0.512875830575391 | epot = -15.278636255644 | etot = -14.6175140349344 297000 ekin = 0.146131889948849 | erot = 0.495848833633677 | epot = -15.2594947585116 | etot = -14.6175140349291 298000 ekin = 0.145762142540935 | erot = 0.477616979343651 | epot = -15.2408931568052 | etot = -14.6175140349206 299000 ekin = 0.146918339842694 | erot = 0.45851732797416 | epot = -15.2229497027261 | etot = -14.6175140349092 300000 ekin = 0.149367830718072 | erot = 0.438948042711665 | epot = -15.2058299083253 | etot = -14.6175140348956 301000 ekin = 0.152864610234037 | erot = 0.419357266833116 | epot = -15.1897359119478 | etot = -14.6175140348806 302000 ekin = 0.157149122640173 | erot = 0.400228590597456 | epot = -15.1748917481032 | etot = -14.6175140348656 303000 ekin = 0.161948347719037 | erot = 0.382064246006854 | epot = -15.1615266285773 | etot = -14.6175140348514 304000 ekin = 0.166977167327442 | erot = 0.365367110078576 | epot = -15.1498583122451 | etot = -14.617514034839 305000 ekin = 0.171941885875878 | erot = 0.350622387001197 | epot = -15.1400783077066 | etot = -14.6175140348295 306000 ekin = 0.17654652269687 | erot = 0.338279561363739 | epot = -15.1323401188837 | etot = -14.6175140348231 307000 ekin = 0.180502080572199 | erot = 0.328734935091342 | epot = -15.126751050484 | etot = -14.6175140348204 308000 ekin = 0.183539117579255 | erot = 0.322315068517902 | epot = -15.1233682209184 | etot = -14.6175140348212 309000 ekin = 0.185422589168818 | erot = 0.319261135180292 | epot = -15.1221977591747 | etot = -14.6175140348256 310000 ekin = 0.185968382525486 | erot = 0.319714556777639 | epot = -15.1231969741363 | etot = -14.6175140348331 311000 ekin = 0.185060444471757 | erot = 0.323704474532877 | epot = -15.1262789538481 | etot = -14.6175140348434 312000 ekin = 0.182667055699906 | erot = 0.331137883754682 | epot = -15.1313189743106 | etot = -14.617514034856 313000 ekin = 0.178854671448125 | erot = 0.341793554574352 | epot = -15.1381622608927 | etot = -14.6175140348702 314000 ekin = 0.173797674113312 | erot = 0.355321045101953 | epot = -15.1466327541008 | etot = -14.6175140348856 315000 ekin = 0.167782440685997 | erot = 0.371246117950235 | epot = -15.1565425935375 | etot = -14.6175140349012 316000 ekin = 0.161204347699341 | erot = 0.388983636698412 | epot = -15.1677020193143 | etot = -14.6175140349165 317000 ekin = 0.154556738723005 | erot = 0.407858516721223 | epot = -15.179929290375 | etot = -14.6175140349308 318000 ekin = 0.148411457828021 | erot = 0.427134549771537 | epot = -15.1930600425428 | etot = -14.6175140349433 319000 ekin = 0.143391260343281 | erot = 0.446049980956607 | epot = -15.2069552762534 | etot = -14.6175140349535 320000 ekin = 0.140135163879396 | erot = 0.463857713006752 | epot = -15.2215069118476 | etot = -14.6175140349615 321000 ekin = 0.139258496830827 | erot = 0.479867117343613 | epot = -15.2366396491415 | etot = -14.6175140349671 322000 ekin = 0.141309963686793 | erot = 0.493483840953768 | epot = -15.2523078396114 | etot = -14.6175140349709 323000 ekin = 0.146728465402056 | erot = 0.504243890594794 | epot = -15.2684863909708 | etot = -14.6175140349739 324000 ekin = 0.155802740978481 | erot = 0.511838753068078 | epot = -15.285155529024 | etot = -14.6175140349775 325000 ekin = 0.168637192339767 | erot = 0.516129344219425 | epot = -15.3022805715425 | etot = -14.6175140349833 326000 ekin = 0.185127492740946 | erot = 0.517147991936385 | epot = -15.3197895196698 | etot = -14.6175140349924 327000 ekin = 0.204949583925484 | erot = 0.51508915511157 | epot = -15.3375527740431 | etot = -14.6175140350061 328000 ekin = 0.227565145376643 | erot = 0.510290835144336 | epot = -15.3553700155452 | etot = -14.6175140350242 329000 ekin = 0.252245305622049 | erot = 0.503209396460757 | epot = -15.372968737129 | etot = -14.6175140350462 330000 ekin = 0.278112223739094 | erot = 0.494390678507019 | epot = -15.3900169373162 | etot = -14.6175140350701 331000 ekin = 0.304195517645128 | erot = 0.48443992761456 | epot = -15.4061494803532 | etot = -14.6175140350935 332000 ekin = 0.329497983392816 | erot = 0.473992405219049 | epot = -15.4210044237254 | etot = -14.6175140351136 333000 ekin = 0.353063353198652 | erot = 0.463685785195841 | epot = -15.4342631735224 | etot = -14.6175140351279 334000 ekin = 0.374038491016672 | erot = 0.454134842083235 | epot = -15.4456873682343 | etot = -14.6175140351344 335000 ekin = 0.391723520500374 | erot = 0.445908562625435 | epot = -15.4551461182583 | etot = -14.6175140351325 336000 ekin = 0.405605581598632 | erot = 0.439509690040463 | epot = -15.4626293067615 | etot = -14.6175140351224 337000 ekin = 0.415374601838237 | erot = 0.435356764652333 | epot = -15.4682454015957 | etot = -14.6175140351051 338000 ekin = 0.420921997010151 | erot = 0.433768862195292 | epot = -15.4722048942882 | etot = -14.6175140350828 339000 ekin = 0.422325110447546 | erot = 0.43495337621205 | epot = -15.4747925217174 | etot = -14.6175140350578 340000 ekin = 0.419821259880477 | erot = 0.438997304560058 | epot = -15.4763325994731 | etot = -14.6175140350326 341000 ekin = 0.413775534581175 | erot = 0.44586257358568 | epot = -15.4771521431765 | etot = -14.6175140350096 342000 ekin = 0.404646174020876 | erot = 0.455385967573906 | epot = -15.4775461765857 | etot = -14.6175140349909 343000 ekin = 0.392950705832838 | erot = 0.467284215126923 | epot = -15.4777489559374 | etot = -14.6175140349776 344000 ekin = 0.379235231728912 | erot = 0.481164689425971 | epot = -15.4779139561254 | etot = -14.6175140349705 345000 ekin = 0.364048459933183 | erot = 0.496541967294209 | epot = -15.4781044621969 | etot = -14.6175140349695 346000 ekin = 0.347921358320347 | erot = 0.512860132815035 | epot = -15.478295526109 | etot = -14.6175140349736 347000 ekin = 0.331352665808157 | erot = 0.529520204053152 | epot = -15.4783869048429 | etot = -14.6175140349816 348000 ekin = 0.314799955036598 | erot = 0.545911447469195 | epot = -15.4782254374972 | etot = -14.6175140349914 349000 ekin = 0.298675493175313 | erot = 0.561444708834118 | epot = -15.4776342370104 | etot = -14.617514035001 350000 ekin = 0.283345815520902 | erot = 0.575585348316022 | epot = -15.4764451988451 | etot = -14.6175140350082 351000 ekin = 0.269133730327555 | erot = 0.587883045339148 | epot = -15.474530810678 | etot = -14.6175140350113 352000 ekin = 0.256321431305235 | erot = 0.597995738138075 | epot = -15.4718312044524 | etot = -14.6175140350091 353000 ekin = 0.245153509654402 | erot = 0.605705335206248 | epot = -15.4683728798615 | etot = -14.6175140350009 354000 ekin = 0.235838910986199 | erot = 0.610923562934513 | epot = -15.4642765089078 | etot = -14.6175140349871 355000 ekin = 0.228551231300299 | erot = 0.613687305425488 | epot = -15.4597525716945 | etot = -14.6175140349687 356000 ekin = 0.223427131306872 | erot = 0.614143902824619 | epot = -15.4550850690789 | etot = -14.6175140349474 357000 ekin = 0.220563006917723 | erot = 0.612527933401769 | epot = -15.4506049752447 | etot = -14.6175140349252 358000 ekin = 0.220010333197538 | erot = 0.60913185554413 | epot = -15.4466562236462 | etot = -14.6175140349045 359000 ekin = 0.221770268739923 | erot = 0.604273418957614 | epot = -15.4435577225855 | etot = -14.6175140348879 360000 ekin = 0.225788163653265 | erot = 0.59826292557133 | epot = -15.4415651241022 | etot = -14.6175140348776 361000 ekin = 0.231948578437353 | erot = 0.591373251984939 | epot = -15.4408358652976 | etot = -14.6175140348753 362000 ekin = 0.240071331018014 | erot = 0.583815109039721 | epot = -15.4414004749402 | etot = -14.6175140348825 363000 ekin = 0.249908988057748 | erot = 0.575719406612921 | epot = -15.4431424295704 | etot = -14.6175140348997 364000 ekin = 0.261146140581928 | erot = 0.567127906486825 | epot = -15.4457880819959 | etot = -14.6175140349271 365000 ekin = 0.273400773645737 | erot = 0.557992653605887 | epot = -15.4489074622157 | etot = -14.6175140349641 366000 ekin = 0.286228056503698 | erot = 0.548184015759201 | epot = -15.451926107272 | etot = -14.6175140350091 367000 ekin = 0.299126926925929 | erot = 0.537506547612545 | epot = -15.4541475095989 | etot = -14.6175140350605 368000 ekin = 0.311549892638321 | erot = 0.525721330953661 | epot = -15.4547852587075 | etot = -14.6175140351155 369000 ekin = 0.322916493342089 | erot = 0.512572942756051 | epot = -15.4530034712696 | etot = -14.6175140351714 370000 ekin = 0.332630833323947 | erot = 0.497818805483414 | epot = -15.4479636740324 | etot = -14.617514035225 371000 ekin = 0.340103492446085 | erot = 0.481258447418289 | epot = -15.4388759751373 | etot = -14.6175140352729 372000 ekin = 0.344777943663694 | erot = 0.462760223985889 | epot = -15.4250522029613 | etot = -14.6175140353117 373000 ekin = 0.346161332161625 | erot = 0.442283380419747 | epot = -15.4059587479197 | etot = -14.6175140353383 374000 ekin = 0.34385906298025 | erot = 0.419893962768399 | epot = -15.3812670610983 | etot = -14.6175140353497 375000 ekin = 0.337612023151115 | erot = 0.395773904237539 | epot = -15.3508999627315 | etot = -14.6175140353429 376000 ekin = 0.327334336193325 | erot = 0.370223433837622 | epot = -15.3150718053467 | etot = -14.6175140353157 377000 ekin = 0.313148263712678 | erot = 0.343657545338106 | epot = -15.2743198443178 | etot = -14.617514035267 378000 ekin = 0.295411338277493 | erot = 0.31659745453892 | epot = -15.2295228280126 | etot = -14.6175140351962 379000 ekin = 0.274729408510339 | erot = 0.289657740940279 | epot = -15.1819011845556 | etot = -14.617514035105 380000 ekin = 0.251948675267282 | erot = 0.26352941405552 | epot = -15.132992124319 | etot = -14.6175140349962 381000 ekin = 0.228120837035132 | erot = 0.238958749468289 | epot = -15.0845936213795 | etot = -14.617514034876 382000 ekin = 0.204438854506735 | erot = 0.216721270519236 | epot = -15.0386741597777 | etot = -14.6175140347517 383000 ekin = 0.18214626375543 | erot = 0.197591880984119 | epot = -14.9972521793718 | etot = -14.6175140346322 384000 ekin = 0.162429780679613 | erot = 0.182311896923878 | epot = -14.9622557121303 | etot = -14.6175140345268 385000 ekin = 0.14631062212394 | erot = 0.171555128910918 | epot = -14.9353797854786 | etot = -14.6175140344437 386000 ekin = 0.134552389652524 | erot = 0.165895597224088 | epot = -14.9179620212651 | etot = -14.6175140343885 387000 ekin = 0.127600986328493 | erot = 0.165779213533709 | epot = -14.910894234226 | etot = -14.6175140343638 388000 ekin = 0.125565151523076 | erot = 0.171500950984482 | epot = -14.9145801368766 | etot = -14.617514034369 389000 ekin = 0.128237001096944 | erot = 0.183188026636168 | epot = -14.9289390621344 | etot = -14.6175140344012 390000 ekin = 0.135143637923039 | erot = 0.200788930663258 | epot = -14.9534466030429 | etot = -14.6175140344566 391000 ekin = 0.145616156499708 | erot = 0.224068074688681 | epot = -14.9871982657188 | etot = -14.6175140345305 392000 ekin = 0.158862235246441 | erot = 0.252606362172211 | epot = -15.0289826320369 | etot = -14.6175140346182 393000 ekin = 0.174032087603203 | erot = 0.285808726840186 | epot = -15.0773548491587 | etot = -14.6175140347154 394000 ekin = 0.190272707003301 | erot = 0.322920107513567 | epot = -15.1307068493349 | etot = -14.617514034818 395000 ekin = 0.206769905101704 | erot = 0.363051013229015 | epot = -15.1873349532528 | etot = -14.617514034922 396000 ekin = 0.222780272469859 | erot = 0.405212687948395 | epot = -15.2455069954415 | etot = -14.6175140350232 397000 ekin = 0.237655698718688 | erot = 0.448360183483404 | epot = -15.30352991732 | etot = -14.6175140351179 398000 ekin = 0.250862154069842 | erot = 0.491439914330344 | epot = -15.3598161036022 | etot = -14.617514035202 399000 ekin = 0.26199305595339 | erot = 0.533437059171214 | epot = -15.4129441503972 | etot = -14.6175140352726 400000 ekin = 0.270776550506873 | erot = 0.573417887950088 | epot = -15.4617084737844 | etot = -14.6175140353274 401000 ekin = 0.277075831015576 | erot = 0.610562842824445 | epot = -15.505152709206 | etot = -14.6175140353659 402000 ekin = 0.280882158891411 | erot = 0.644187798759867 | epot = -15.5425839930396 | etot = -14.6175140353883 403000 ekin = 0.282301228578692 | erot = 0.673752968642393 | epot = -15.5735682326171 | etot = -14.6175140353961 404000 ekin = 0.281534519811875 | erot = 0.698860907482472 | epot = -15.5979094626856 | etot = -14.6175140353912 405000 ekin = 0.278857975736601 | erot = 0.719246574878549 | epot = -15.6156185859913 | etot = -14.6175140353761 406000 ekin = 0.274600555759064 | erot = 0.734763157397056 | epot = -15.6268777485091 | etot = -14.617514035353 407000 ekin = 0.269124923358215 | erot = 0.745367259285198 | epot = -15.632006217967 | etot = -14.6175140353236 408000 ekin = 0.262811853165536 | erot = 0.751106276665246 | epot = -15.6314321651198 | etot = -14.617514035289 409000 ekin = 0.256049112192036 | erot = 0.752109968276093 | epot = -15.6256731157183 | etot = -14.6175140352501 410000 ekin = 0.249224269809745 | erot = 0.748584332259483 | epot = -15.6153226372765 | etot = -14.6175140352073 411000 ekin = 0.242720888553536 | erot = 0.740809103918216 | epot = -15.6010440276323 | etot = -14.6175140351606 412000 ekin = 0.236916379506269 | erot = 0.729136085380601 | epot = -15.5835664999972 | etot = -14.6175140351103 413000 ekin = 0.232179735243895 | erot = 0.713985498456758 | epot = -15.5636792687577 | etot = -14.6175140350571 414000 ekin = 0.228867632642548 | erot = 0.69583865258568 | epot = -15.5422203202302 | etot = -14.617514035002 415000 ekin = 0.227317772308217 | erot = 0.675225695396091 | epot = -15.5200575026511 | etot = -14.6175140349468 416000 ekin = 0.227838940778023 | erot = 0.652708261105137 | epot = -15.4980612367767 | etot = -14.6175140348936 417000 ekin = 0.230697970867357 | erot = 0.628857925336153 | epot = -15.4770699310484 | etot = -14.6175140348449 418000 ekin = 0.236104416121193 | erot = 0.604232291330004 | epot = -15.4578507422545 | etot = -14.6175140348033 419000 ekin = 0.244194252200952 | erot = 0.579351108945525 | epot = -15.4410593959175 | etot = -14.617514034771 420000 ekin = 0.255014214169041 | erot = 0.554674986841728 | epot = -15.4272032357609 | etot = -14.6175140347501 421000 ekin = 0.268508458340882 | erot = 0.530589008737048 | epot = -15.4166115018197 | etot = -14.6175140347417 422000 ekin = 0.284509119561071 | erot = 0.507392982381401 | epot = -15.4094161366887 | etot = -14.6175140347463 423000 ekin = 0.302732060427469 | erot = 0.485299248119889 | epot = -15.4055453433107 | etot = -14.6175140347633 424000 ekin = 0.322778728051863 | erot = 0.464438075671437 | epot = -15.404730838515 | etot = -14.6175140347917 425000 ekin = 0.344144594922996 | erot = 0.444869796713076 | epot = -15.4065284264653 | etot = -14.6175140348292 426000 ekin = 0.366234204300256 | erot = 0.426602052984605 | epot = -15.4103502921583 | etot = -14.6175140348734 427000 ekin = 0.38838239833986 | erot = 0.409609962240836 | epot = -15.415506395502 | etot = -14.6175140349213 428000 ekin = 0.40988090004737 | erot = 0.393856678092568 | epot = -15.4212516131098 | etot = -14.6175140349698 429000 ekin = 0.430009061106105 | erot = 0.3793117883821 | epot = -15.4268348845041 | etot = -14.6175140350159 430000 ekin = 0.448067283635965 | erot = 0.365965282400821 | epot = -15.4315466010937 | etot = -14.6175140350569 431000 ekin = 0.463411378722737 | erot = 0.353835411175292 | epot = -15.4347608249886 | etot = -14.6175140350906 432000 ekin = 0.47548594153418 | erot = 0.342969616703626 | epot = -15.4359695933533 | etot = -14.6175140351155 433000 ekin = 0.483854704020027 | erot = 0.333438714396081 | epot = -15.4348074535467 | etot = -14.6175140351306 434000 ekin = 0.488225698518024 | erot = 0.325325491782049 | epot = -15.4310652254357 | etot = -14.6175140351357 435000 ekin = 0.488469615217025 | erot = 0.318709988965525 | epot = -15.4246936393136 | etot = -14.617514035131 436000 ekin = 0.484629100796627 | erot = 0.313653867974387 | epot = -15.4157970038885 | etot = -14.6175140351175 437000 ekin = 0.476917712283352 | erot = 0.31018665419048 | epot = -15.4046184015704 | etot = -14.6175140350966 438000 ekin = 0.465707830234562 | erot = 0.308296241622574 | epot = -15.3915181069269 | etot = -14.6175140350697 439000 ekin = 0.451507536799618 | erot = 0.307925153770233 | epot = -15.3769467256089 | etot = -14.617514035039 440000 ekin = 0.434927659012361 | erot = 0.308973010492508 | epot = -15.3614147045112 | etot = -14.6175140350063 441000 ekin = 0.416641657348261 | erot = 0.311304747383359 | epot = -15.3454604397054 | etot = -14.6175140349738 442000 ekin = 0.397341542600016 | erot = 0.314762618736227 | epot = -15.3296181962794 | etot = -14.6175140349432 443000 ekin = 0.377694362714129 | erot = 0.319179725729442 | epot = -15.3143881233595 | etot = -14.617514034916 444000 ekin = 0.358304425135544 | erot = 0.324393298190371 | epot = -15.3002117582192 | etot = -14.6175140348933 445000 ekin = 0.339684383334022 | erot = 0.330254911560055 | epot = -15.2874533297701 | etot = -14.617514034876 446000 ekin = 0.322237701350815 | erot = 0.336636009508868 | epot = -15.2763877457239 | etot = -14.6175140348642 447000 ekin = 0.306253086582814 | erot = 0.343428242758809 | epot = -15.2671953641995 | etot = -14.6175140348578 448000 ekin = 0.291909091343174 | erot = 0.350538602021399 | epot = -15.2599617282213 | etot = -14.6175140348568 449000 ekin = 0.279285717663651 | erot = 0.357880263089595 | epot = -15.254680015614 | etot = -14.6175140348607 450000 ekin = 0.268379332693091 | erot = 0.365360767817947 | epot = -15.2512541353806 | etot = -14.6175140348695 451000 ekin = 0.259117719162419 | erot = 0.37286967756099 | epot = -15.2495014316066 | etot = -14.6175140348832 452000 ekin = 0.251373384973268 | erot = 0.380268095671416 | epot = -15.2491555155463 | etot = -14.6175140349016 453000 ekin = 0.244974824127447 | erot = 0.38738240236518 | epot = -15.2498712614169 | etot = -14.6175140349242 454000 ekin = 0.239716691076118 | erot = 0.394004131861865 | epot = -15.2512348578881 | etot = -14.6175140349501 455000 ekin = 0.235370413814089 | erot = 0.39989714564245 | epot = -15.2527815944341 | etot = -14.6175140349775 456000 ekin = 0.231696513790491 | erot = 0.404812188424975 | epot = -15.25402273722 | etot = -14.6175140350045 457000 ekin = 0.228459014432025 | erot = 0.408507709515261 | epot = -15.2544807589758 | etot = -14.6175140350285 458000 ekin = 0.225441196082393 | erot = 0.410774705624056 | epot = -15.2537299367532 | etot = -14.6175140350468 459000 ekin = 0.222461018940579 | erot = 0.411462514811907 | epot = -15.2514375688096 | etot = -14.6175140350571 460000 ekin = 0.219384094438575 | erot = 0.410502136529012 | epot = -15.2474002660254 | etot = -14.6175140350578 461000 ekin = 0.216132245240139 | erot = 0.407923844132457 | epot = -15.2415701244206 | etot = -14.6175140350481 462000 ekin = 0.212686361973351 | erot = 0.403866554423602 | epot = -15.2340669514251 | etot = -14.6175140350282 463000 ekin = 0.209083218482862 | erot = 0.39857748648972 | epot = -15.2251747399718 | etot = -14.6175140349992 464000 ekin = 0.205406888263765 | erot = 0.392401883856923 | epot = -15.2153228070839 | etot = -14.6175140349632 465000 ekin = 0.201776197881114 | erot = 0.385763783462 | epot = -15.205054016266 | etot = -14.6175140349229 466000 ekin = 0.19833013096122 | erot = 0.379139817336891 | epot = -15.1949839831792 | etot = -14.6175140348811 467000 ekin = 0.19521322401714 | erot = 0.373028711257264 | epot = -15.1857559701149 | etot = -14.6175140348405 468000 ekin = 0.192562810062132 | erot = 0.367919448414635 | epot = -15.1779962932805 | etot = -14.6175140348037 469000 ekin = 0.190499545154684 | erot = 0.364261004085321 | epot = -15.1722745840127 | etot = -14.6175140347727 470000 ekin = 0.189122086032584 | erot = 0.36243618058674 | epot = -15.169072301368 | etot = -14.6175140347487 471000 ekin = 0.188506156938628 | erot = 0.36274145620712 | epot = -15.1687616478782 | etot = -14.6175140347324 472000 ekin = 0.188707621222064 | erot = 0.365373993438309 | epot = -15.1715956493842 | etot = -14.6175140347238 473000 ekin = 0.189768618621859 | erot = 0.370426120543988 | epot = -15.177708773888 | etot = -14.6175140347222 474000 ekin = 0.19172539734126 | erot = 0.377886798112904 | epot = -15.1871262301805 | etot = -14.6175140347263 475000 ekin = 0.194616213070776 | erot = 0.387648901412899 | epot = -15.1997791492191 | etot = -14.6175140347354 476000 ekin = 0.198487636160664 | erot = 0.399520678156148 | epot = -15.215522349065 | etot = -14.6175140347482 477000 ekin = 0.203397790429852 | erot = 0.413239540255191 | epot = -15.234151365449 | etot = -14.617514034764 478000 ekin = 0.209415519783228 | erot = 0.428486466927386 | epot = -15.2554160214929 | etot = -14.6175140347822 479000 ekin = 0.216615156594694 | erot = 0.444899686772485 | epot = -15.2790288781698 | etot = -14.6175140348026 480000 ekin = 0.225067223157684 | erot = 0.462086880018517 | epot = -15.3046681380016 | etot = -14.6175140348254 481000 ekin = 0.234826185147705 | erot = 0.479635803739747 | epot = -15.3319760237383 | etot = -14.6175140348509 482000 ekin = 0.245916939355105 | erot = 0.497123799838217 | epot = -15.3605547740725 | etot = -14.6175140348792 483000 ekin = 0.258322039580641 | erot = 0.514126984881453 | epot = -15.3899630593724 | etot = -14.6175140349103 484000 ekin = 0.271971667054619 | erot = 0.530229960568958 | epot = -15.4197156625675 | etot = -14.617514034944 485000 ekin = 0.286738030809382 | erot = 0.545036619609882 | epot = -15.4492886853986 | etot = -14.6175140349794 486000 ekin = 0.302435294441725 | erot = 0.558182125190716 | epot = -15.4781314546478 | etot = -14.6175140350153 487000 ekin = 0.318825369857728 | erot = 0.569345540302787 | epot = -15.5056849452108 | etot = -14.6175140350503 488000 ekin = 0.335629120855656 | erot = 0.578262027782619 | epot = -15.531405183721 | etot = -14.6175140350827 489000 ekin = 0.352541803824741 | erot = 0.584733173542245 | epot = -15.5547890124777 | etot = -14.6175140351107 490000 ekin = 0.369251041132792 | erot = 0.588633902375989 | epot = -15.5753989786419 | etot = -14.6175140351332 491000 ekin = 0.385455339942983 | erot = 0.589914693969693 | epot = -15.5928840690617 | etot = -14.6175140351491 492000 ekin = 0.400881156477967 | erot = 0.588598334680247 | epot = -15.6069935263163 | etot = -14.6175140351581 493000 ekin = 0.415296746376553 | erot = 0.584771169137042 | epot = -15.6175819506742 | etot = -14.6175140351606 494000 ekin = 0.428521503101982 | erot = 0.578569614095138 | epot = -15.6246051523544 | etot = -14.6175140351573 495000 ekin = 0.440430011857908 | erot = 0.570163426567876 | epot = -15.6281074735752 | etot = -14.6175140351495 496000 ekin = 0.450950706315982 | erot = 0.559737766476903 | epot = -15.6282025079315 | etot = -14.6175140351386 497000 ekin = 0.460059581797582 | erot = 0.547476355485087 | epot = -15.625049972409 | etot = -14.6175140351264 498000 ekin = 0.467769906491875 | erot = 0.533547985554663 | epot = -15.6188319271606 | etot = -14.617514035114 499000 ekin = 0.474119221072824 | erot = 0.518098277332154 | epot = -15.6097315335076 | etot = -14.6175140351027 500000 ekin = 0.479155106635124 | erot = 0.501247978937035 | epot = -15.5979171206651 | etot = -14.6175140350929 501000 ekin = 0.482921233339119 | erot = 0.483098304082253 | epot = -15.5835335725061 | etot = -14.6175140350847 502000 ekin = 0.485445093649443 | erot = 0.463742920559215 | epot = -15.5667020492863 | etot = -14.6175140350777 503000 ekin = 0.486728599210195 | erot = 0.443285305605345 | epot = -15.5475279398864 | etot = -14.6175140350709 504000 ekin = 0.486742408088644 | erot = 0.421859374631577 | epot = -15.5261158177833 | etot = -14.6175140350631 505000 ekin = 0.485424480828556 | erot = 0.399650657767951 | epot = -15.5025891736495 | etot = -14.617514035053 506000 ekin = 0.482682973412845 | erot = 0.376914939267146 | epot = -15.4771119477192 | etot = -14.6175140350392 507000 ekin = 0.478403198155664 | erot = 0.353991273961026 | epot = -15.4499085071374 | etot = -14.6175140350207 508000 ekin = 0.472458052936533 | erot = 0.331306710133979 | epot = -15.4212787980677 | etot = -14.6175140349972 509000 ekin = 0.464721062856486 | erot = 0.309370883447877 | epot = -15.391605981273 | etot = -14.6175140349687 510000 ekin = 0.455081004105158 | erot = 0.288759823578934 | epot = -15.3613548626199 | etot = -14.6175140349358 511000 ekin = 0.443456979181397 | erot = 0.270089690707654 | epot = -15.3310607047886 | etot = -14.6175140348996 512000 ekin = 0.42981284822047 | erot = 0.253982534898966 | epot = -15.3013094179813 | etot = -14.6175140348619 513000 ekin = 0.414169942619758 | erot = 0.241027258547605 | epot = -15.2727112359918 | etot = -14.6175140348245 514000 ekin = 0.396617122320082 | erot = 0.231739657368568 | epot = -15.2458708144779 | etot = -14.6175140347892 515000 ekin = 0.377317407139249 | erot = 0.226525548757382 | epot = -15.2213569906545 | etot = -14.6175140347578 516000 ekin = 0.35651062953391 | erot = 0.225650587239776 | epot = -15.1996752515054 | etot = -14.6175140347317 517000 ekin = 0.334511811731694 | erot = 0.229219509886453 | epot = -15.1812453563299 | etot = -14.6175140347118 518000 ekin = 0.31170524916001 | erot = 0.237166415926557 | epot = -15.1663856997852 | etot = -14.6175140346986 519000 ekin = 0.288534562405369 | erot = 0.249256456193465 | epot = -15.1553050532911 | etot = -14.6175140346923 520000 ekin = 0.265489234982165 | erot = 0.26509816545072 | epot = -15.1481014351253 | etot = -14.6175140346925 521000 ekin = 0.243088358087426 | erot = 0.28416474515941 | epot = -15.1447671379453 | etot = -14.6175140346985 522000 ekin = 0.221862437060459 | erot = 0.305821970139614 | epot = -15.1451984419099 | etot = -14.6175140347098 523000 ekin = 0.202334169775895 | erot = 0.329360070796339 | epot = -15.1492082752977 | etot = -14.6175140347254 524000 ekin = 0.184999091075918 | erot = 0.354026911469998 | epot = -15.1565400372904 | etot = -14.6175140347445 525000 ekin = 0.170306912739171 | erot = 0.379059948770565 | epot = -15.1668808962761 | etot = -14.6175140347663 526000 ekin = 0.158644243148381 | erot = 0.403715126924508 | epot = -15.1798734048633 | etot = -14.6175140347904 527000 ekin = 0.150319367666692 | erot = 0.427291025811637 | epot = -15.1951244282948 | etot = -14.6175140348165 528000 ekin = 0.145549592055572 | erot = 0.449147424932832 | epot = -15.2122110518325 | etot = -14.6175140348441 529000 ekin = 0.144451603985253 | erot = 0.468718121850102 | epot = -15.2306837607087 | etot = -14.6175140348733 530000 ekin = 0.147035267138977 | erot = 0.485518371010921 | epot = -15.2500676730541 | etot = -14.6175140349042 531000 ekin = 0.153201203685106 | erot = 0.499147835496811 | epot = -15.2698630741185 | etot = -14.6175140349365 532000 ekin = 0.162742448480708 | erot = 0.509290301682427 | epot = -15.2895467851333 | etot = -14.6175140349702 533000 ekin = 0.175350354883068 | erot = 0.515711587206655 | epot = -15.3085759770944 | etot = -14.6175140350047 534000 ekin = 0.190624856014803 | erot = 0.518257146630764 | epot = -15.3263960376848 | etot = -14.6175140350392 535000 ekin = 0.20808849353821 | erot = 0.516850140105114 | epot = -15.3424526687159 | etot = -14.6175140350726 536000 ekin = 0.227204325844138 | erot = 0.511491240066273 | epot = -15.3562096010139 | etot = -14.6175140351035 537000 ekin = 0.247396768814454 | erot = 0.502260311074903 | epot = -15.3671711150195 | etot = -14.6175140351301 538000 ekin = 0.268074342414838 | erot = 0.48931960096235 | epot = -15.3749079785279 | etot = -14.6175140351507 539000 ekin = 0.288653182934825 | erot = 0.472917679673195 | epot = -15.3790848977717 | etot = -14.6175140351636 540000 ekin = 0.308579985827042 | erot = 0.453392904740686 | epot = -15.3794869257352 | etot = -14.6175140351675 541000 ekin = 0.327353008192347 | erot = 0.431174973012141 | epot = -15.3760420163655 | etot = -14.617514035161 542000 ekin = 0.34453985350787 | erot = 0.406783142890255 | epot = -15.3688370315419 | etot = -14.6175140351438 543000 ekin = 0.359790986514668 | erot = 0.380819988065056 | epot = -15.3581250096958 | etot = -14.6175140351161 544000 ekin = 0.372848263091271 | erot = 0.353960030673709 | epot = -15.3443223288436 | etot = -14.6175140350786 545000 ekin = 0.383548167009962 | erot = 0.326933212483004 | epot = -15.3279954145261 | etot = -14.6175140350331 546000 ekin = 0.391819867385613 | erot = 0.300503784239149 | epot = -15.3098376866062 | etot = -14.6175140349815 547000 ekin = 0.397678590181979 | erot = 0.275445713888173 | epot = -15.2906383389964 | etot = -14.6175140349262 548000 ekin = 0.401215088504143 | erot = 0.252516050366992 | epot = -15.271245173741 | etot = -14.6175140348699 549000 ekin = 0.402582175511846 | erot = 0.2324277947685 | epot = -15.2525240050957 | etot = -14.6175140348154 550000 ekin = 0.401979352686794 | erot = 0.215823740833745 | epot = -15.2353171282857 | etot = -14.6175140347651 551000 ekin = 0.399636550192623 | erot = 0.203252510910342 | epot = -15.2204030958242 | etot = -14.6175140347212 552000 ekin = 0.395797934839361 | erot = 0.195147714574245 | epot = -15.2084596840995 | etot = -14.6175140346859 553000 ekin = 0.390706676474544 | erot = 0.191810879117663 | epot = -15.2000315902532 | etot = -14.617514034661 554000 ekin = 0.384591526956369 | erot = 0.193398609454551 | epot = -15.1955041710585 | etot = -14.6175140346476 555000 ekin = 0.377656068330916 | erot = 0.19991436289405 | epot = -15.1950844658716 | etot = -14.6175140346467 556000 ekin = 0.370071512613931 | erot = 0.211205266307017 | epot = -15.1987908135787 | etot = -14.6175140346577 557000 ekin = 0.36197393927111 | erot = 0.226964515102746 | epot = -15.2064524890542 | etot = -14.6175140346804 558000 ekin = 0.353466765019197 | erot = 0.246739996101858 | epot = -15.2177207958342 | etot = -14.6175140347131 559000 ekin = 0.344628961763717 | erot = 0.269949765670202 | epot = -15.2320927621874 | etot = -14.6175140347535 560000 ekin = 0.335528980566697 | erot = 0.295904778795752 | epot = -15.248947794161 | etot = -14.6175140347986 561000 ekin = 0.326243446080483 | erot = 0.323838714908449 | epot = -15.2675961958333 | etot = -14.6175140348444 562000 ekin = 0.316878486812668 | erot = 0.352943857552838 | epot = -15.2873363792524 | etot = -14.6175140348869 563000 ekin = 0.307590234581136 | erot = 0.382410843957192 | epot = -15.307515113461 | etot = -14.6175140349227 564000 ekin = 0.298599911427049 | erot = 0.411468934029058 | epot = -15.3275828804048 | etot = -14.6175140349487 565000 ekin = 0.29019852150112 | erot = 0.439422606477175 | epot = -15.3471351629423 | etot = -14.617514034964 566000 ekin = 0.282736992095597 | erot = 0.465680158919343 | epot = -15.365931185984 | etot = -14.617514034969 567000 ekin = 0.276599956454081 | erot = 0.489770841522359 | epot = -15.3838848329429 | etot = -14.6175140349664 568000 ekin = 0.27216505279084 | erot = 0.511348887820148 | epot = -15.4010279755711 | etot = -14.6175140349601 569000 ekin = 0.269753809413471 | erot = 0.530185258476735 | epot = -15.4174531028449 | etot = -14.6175140349547 570000 ekin = 0.269583567607588 | erot = 0.546150320474201 | epot = -15.4332479230357 | etot = -14.6175140349539 571000 ekin = 0.271731068578172 | erot = 0.559192265325177 | epot = -15.4484373688639 | etot = -14.6175140349605 572000 ekin = 0.276116495687432 | erot = 0.569316321633614 | epot = -15.4629468522957 | etot = -14.6175140349746 573000 ekin = 0.282512256444886 | erot = 0.576569321997795 | epot = -15.4765956134373 | etot = -14.6175140349946 574000 ekin = 0.290574483947776 | erot = 0.581030490761164 | epot = -15.4891190097261 | etot = -14.6175140350172 575000 ekin = 0.29989011332688 | erot = 0.582808418137279 | epot = -15.5002125665027 | etot = -14.6175140350386 576000 ekin = 0.310029076131083 | erot = 0.58204167895457 | epot = -15.5095847901411 | etot = -14.6175140350554 577000 ekin = 0.32059114413582 | erot = 0.578899817193175 | epot = -15.5170049963945 | etot = -14.6175140350655 578000 ekin = 0.331239680817797 | erot = 0.57358190432124 | epot = -15.5223356202071 | etot = -14.617514035068 579000 ekin = 0.341718767395696 | erot = 0.56631121381473 | epot = -15.525544016274 | etot = -14.6175140350636 580000 ekin = 0.351854361646102 | erot = 0.557326170820742 | epot = -15.5266945675208 | etot = -14.6175140350539 581000 ekin = 0.361543170719809 | erot = 0.546869043111593 | epot = -15.5259262488726 | etot = -14.6175140350412 582000 ekin = 0.370734291431534 | erot = 0.535174473618308 | epot = -15.5234228000773 | etot = -14.6175140350275 583000 ekin = 0.379408545146128 | erot = 0.522459863754616 | epot = -15.5193824439152 | etot = -14.6175140350144 584000 ekin = 0.387559338331809 | erot = 0.508918999940124 | epot = -15.5139923732754 | etot = -14.6175140350035 585000 ekin = 0.395177418309166 | erot = 0.494719483695415 | epot = -15.5074109369997 | etot = -14.6175140349952 586000 ekin = 0.40224053351631 | erot = 0.480003760425538 | epot = -15.4997583289313 | etot = -14.6175140349895 587000 ekin = 0.408707997144967 | erot = 0.46489301429509 | epot = -15.4911150464262 | etot = -14.6175140349862 588000 ekin = 0.41451954577264 | erot = 0.449492951761598 | epot = -15.4815265325189 | etot = -14.6175140349847 589000 ekin = 0.419597612555005 | erot = 0.433900487906577 | epot = -15.4710121354457 | etot = -14.6175140349841 590000 ekin = 0.423852083806215 | erot = 0.418210489544372 | epot = -15.4595766083342 | etot = -14.6175140349836 591000 ekin = 0.427186671517101 | erot = 0.402521929659454 | epot = -15.4472226361592 | etot = -14.6175140349826 592000 ekin = 0.429506137373277 | erot = 0.386943005730419 | epot = -15.4339631780839 | etot = -14.6175140349802 593000 ekin = 0.430723706116176 | erot = 0.371594936610879 | epot = -15.4198326777029 | etot = -14.6175140349759 594000 ekin = 0.430768094953374 | erot = 0.356614269838323 | epot = -15.4048963997609 | etot = -14.6175140349692 595000 ekin = 0.429589664829875 | erot = 0.342153609171697 | epot = -15.3892573089615 | etot = -14.61751403496 596000 ekin = 0.427165296133174 | erot = 0.328380718542556 | epot = -15.3730600496239 | etot = -14.6175140349482 597000 ekin = 0.423501658499685 | erot = 0.315475989403645 | epot = -15.3564916828373 | etot = -14.617514034934 598000 ekin = 0.418636501255329 | erot = 0.303628359581922 | epot = -15.339778895755 | etot = -14.6175140349178 599000 ekin = 0.412638207582293 | erot = 0.293029673723861 | epot = -15.3231819162063 | etot = -14.6175140349001 600000 ekin = 0.405603414753543 | erot = 0.283867637226416 | epot = -15.3069850868619 | etot = -14.6175140348819 601000 ekin = 0.397652939448511 | erot = 0.276317573361135 | epot = -15.2914845476735 | etot = -14.6175140348639 602000 ekin = 0.388926339151605 | erot = 0.270533300128888 | epot = -15.2769736741277 | etot = -14.6175140348472 603000 ekin = 0.379575547710993 | erot = 0.266637582798826 | epot = -15.2637271653425 | etot = -14.6175140348327 604000 ekin = 0.369758112224389 | erot = 0.264712769809609 | epot = -15.2519849168554 | etot = -14.6175140348214 605000 ekin = 0.359630614964524 | erot = 0.264792359550254 | epot = -15.2419370093288 | etot = -14.617514034814 606000 ekin = 0.349342882571262 | erot = 0.266854337886864 | epot = -15.2337112552692 | etot = -14.617514034811 607000 ekin = 0.339033558751527 | erot = 0.270817131627439 | epot = -15.2273647251917 | etot = -14.6175140348127 608000 ekin = 0.328827538259385 | erot = 0.276538908097079 | epot = -15.2228804811754 | etot = -14.6175140348189 609000 ekin = 0.318835621087638 | erot = 0.283820700144191 | epot = -15.2201703560608 | etot = -14.6175140348289 610000 ekin = 0.309156542568334 | erot = 0.292413461055663 | epot = -15.2190840384659 | etot = -14.6175140348419 611000 ekin = 0.299881272108232 | erot = 0.302028697869809 | epot = -15.2194240048346 | etot = -14.6175140348565 612000 ekin = 0.291099167856286 | erot = 0.312351863789578 | epot = -15.2209650665173 | etot = -14.6175140348714 613000 ekin = 0.282905257831661 | erot = 0.323057294042041 | epot = -15.2234765867588 | etot = -14.6175140348851 614000 ekin = 0.275407632339961 | erot = 0.333823223652894 | epot = -15.2267448908891 | etot = -14.6175140348962 615000 ekin = 0.26873372556729 | erot = 0.344345386320852 | epot = -15.2305931467921 | etot = -14.617514034904 616000 ekin = 0.263034181136622 | erot = 0.354347879927032 | epot = -15.2348960959715 | etot = -14.6175140349079 617000 ekin = 0.258483071857947 | erot = 0.363590372787281 | epot = -15.2395874795531 | etot = -14.6175140349079 618000 ekin = 0.255273496413766 | erot = 0.371871254538862 | epot = -15.2446587858573 | etot = -14.6175140349047 619000 ekin = 0.253608004174891 | erot = 0.37902692128738 | epot = -15.2501489603617 | etot = -14.6175140348994 620000 ekin = 0.253683881422316 | erot = 0.384927934514025 | epot = -15.2561258508301 | etot = -14.6175140348938 621000 ekin = 0.255674023710186 | erot = 0.38947322607256 | epot = -15.2626612846723 | etot = -14.6175140348895 622000 ekin = 0.259704853368001 | erot = 0.392583779640456 | epot = -15.2698026678969 | etot = -14.6175140348885 623000 ekin = 0.265833429999869 | erot = 0.394197274406528 | epot = -15.2775447392986 | etot = -14.6175140348922 624000 ekin = 0.274026439188712 | erot = 0.39426503162541 | epot = -15.2858055057159 | etot = -14.6175140349018 625000 ekin = 0.28414401573886 | erot = 0.392752285177006 | epot = -15.2944103358335 | etot = -14.6175140349177 626000 ekin = 0.295931256226584 | erot = 0.389642344381237 | epot = -15.3030876355469 | etot = -14.6175140349391 627000 ekin = 0.309019727830048 | erot = 0.38494467650503 | epot = -15.3114784392999 | etot = -14.6175140349648 628000 ekin = 0.322940275279362 | erot = 0.378706350960167 | epot = -15.3191606612317 | etot = -14.6175140349922 629000 ekin = 0.33714704369846 | erot = 0.371025698974889 | epot = -15.3256867776917 | etot = -14.6175140350184 630000 ekin = 0.351051052995026 | erot = 0.362066500827023 | epot = -15.3306315888619 | etot = -14.6175140350398 631000 ekin = 0.364060148818982 | erot = 0.352070586246042 | epot = -15.3336447701184 | etot = -14.6175140350534 632000 ekin = 0.375621025661451 | erot = 0.341366514681197 | epot = -15.3345015753989 | etot = -14.6175140350562 633000 ekin = 0.385258541224348 | erot = 0.330372092305628 | epot = -15.3331446685766 | etot = -14.6175140350467 634000 ekin = 0.392607865616114 | erot = 0.319588956493675 | epot = -15.3297108571339 | etot = -14.6175140350242 635000 ekin = 0.397436097277863 | erot = 0.309588318033291 | epot = -15.3245384503008 | etot = -14.6175140349896 636000 ekin = 0.399651602684384 | erot = 0.300988094378239 | epot = -15.3181537320078 | etot = -14.6175140349452 637000 ekin = 0.399301141332031 | erot = 0.294422893568743 | epot = -15.3112380697947 | etot = -14.6175140348939 638000 ekin = 0.396556439146212 | erot = 0.290509369489303 | epot = -15.3045798434751 | etot = -14.6175140348396 639000 ekin = 0.391692975512742 | erot = 0.289810143796987 | epot = -15.2990171540957 | etot = -14.617514034786 640000 ekin = 0.385064212932884 | erot = 0.292799653113167 | epot = -15.2953779007829 | etot = -14.6175140347368 641000 ekin = 0.377074355550043 | erot = 0.299834934662484 | epot = -15.2944233249075 | etot = -14.617514034695 642000 ekin = 0.36815213396031 | erot = 0.311133625025692 | epot = -15.296799793649 | etot = -14.617514034663 643000 ekin = 0.358727298273998 | erot = 0.326760494743229 | epot = -15.3030018276596 | etot = -14.6175140346424 644000 ekin = 0.34921067024251 | erot = 0.346622862553685 | epot = -15.31334756743 | etot = -14.6175140346338 645000 ekin = 0.339977915474048 | erot = 0.37047437627955 | epot = -15.3279663263911 | etot = -14.6175140346375 646000 ekin = 0.331356734048622 | erot = 0.397926004728971 | epot = -15.3467967734305 | etot = -14.6175140346529 647000 ekin = 0.323616951061544 | erot = 0.428462692621732 | epot = -15.3695936783625 | etot = -14.6175140346793 648000 ekin = 0.316962984679468 | erot = 0.461463981263932 | epot = -15.395941000659 | etot = -14.6175140347156 649000 ekin = 0.311528303721688 | erot = 0.496226945506027 | epot = -15.4252692839881 | etot = -14.6175140347604 650000 ekin = 0.307371814502165 | erot = 0.531990113311448 | epot = -15.4568759626262 | etot = -14.6175140348126 651000 ekin = 0.304476169211829 | erot = 0.567957247023059 | epot = -15.4899474511054 | etot = -14.6175140348705 652000 ekin = 0.302748327843535 | erot = 0.60332035253876 | epot = -15.5235827153148 | etot = -14.6175140349325 653000 ekin = 0.302022769690184 | erot = 0.637281675063402 | epot = -15.5568184797505 | etot = -14.6175140349969 654000 ekin = 0.302067723594906 | erot = 0.669074745115681 | epot = -15.5886565037724 | etot = -14.6175140350619 655000 ekin = 0.302594671775626 | erot = 0.697984728109799 | epot = -15.6180934350106 | etot = -14.6175140351251 656000 ekin = 0.303271161274583 | erot = 0.723368330431512 | epot = -15.6441535268905 | etot = -14.6175140351844 657000 ekin = 0.303736663271753 | erot = 0.744673311811916 | epot = -15.665924010321 | etot = -14.6175140352373 658000 ekin = 0.303620889263351 | erot = 0.761457272709908 | epot = -15.6825921972546 | etot = -14.6175140352814 659000 ekin = 0.302563666908925 | erot = 0.773404945480632 | epot = -15.6934826477037 | etot = -14.6175140353142 660000 ekin = 0.300235395695972 | erot = 0.780343280385513 | epot = -15.6980927114155 | etot = -14.617514035334 661000 ekin = 0.296355710532695 | erot = 0.782250083092907 | epot = -15.6961198289653 | etot = -14.6175140353397 662000 ekin = 0.290710478297866 | erot = 0.779257959177568 | epot = -15.6874824728056 | etot = -14.6175140353302 663000 ekin = 0.283165147464187 | erot = 0.771650651991695 | epot = -15.6723298347619 | etot = -14.6175140353061 664000 ekin = 0.27367342717685 | erot = 0.759850562456021 | epot = -15.6510380249011 | etot = -14.6175140352683 665000 ekin = 0.262280913452634 | erot = 0.744397727319339 | epot = -15.6241926759908 | etot = -14.6175140352189 666000 ekin = 0.249123647022579 | erot = 0.725921231745118 | epot = -15.5925589139283 | etot = -14.6175140351606 667000 ekin = 0.234422061210101 | erot = 0.705104954965606 | epot = -15.5570410512721 | etot = -14.6175140350964 668000 ekin = 0.21847115836915 | erot = 0.682650243125486 | epot = -15.5186354365242 | etot = -14.6175140350295 669000 ekin = 0.201627981911564 | erot = 0.659238455807376 | epot = -15.4783804726821 | etot = -14.6175140349631 670000 ekin = 0.184297501938707 | erot = 0.635496303881828 | epot = -15.4373078407206 | etot = -14.6175140349 671000 ekin = 0.166917915804601 | erot = 0.611966525749056 | epot = -15.3963984763962 | etot = -14.6175140348426 672000 ekin = 0.14994612067378 | erot = 0.589085832362602 | epot = -15.3565459878289 | etot = -14.6175140347925 673000 ekin = 0.133843801904186 | erot = 0.567171306813788 | epot = -15.3185291434687 | etot = -14.6175140347508 674000 ekin = 0.11906426267423 | erot = 0.546415679822096 | epot = -15.2829939772144 | etot = -14.6175140347181 675000 ekin = 0.106039855016816 | erot = 0.526891195483755 | epot = -15.250445085195 | etot = -14.6175140346944 676000 ekin = 0.0951697078772152 | erot = 0.50856117567973 | epot = -15.2212449182362 | etot = -14.6175140346792 677000 ekin = 0.0868074519861288 | erot = 0.491297978911212 | epot = -15.1956194655695 | etot = -14.6175140346721 678000 ekin = 0.0812485969713333 | erot = 0.474905301100386 | epot = -15.1736679327439 | etot = -14.6175140346722 679000 ekin = 0.0787177619801802 | erot = 0.459143233465912 | epot = -15.1553750301247 | etot = -14.6175140346786 680000 ekin = 0.0793562024651087 | erot = 0.443753980650389 | epot = -15.1406242178062 | etot = -14.6175140346907 681000 ekin = 0.0832104900793269 | erot = 0.428486254342735 | epot = -15.1292107791297 | etot = -14.6175140347077 682000 ekin = 0.0902236865228919 | erot = 0.413116880934118 | epot = -15.1208546021858 | etot = -14.6175140347288 683000 ekin = 0.100230543462796 | erot = 0.397468585265044 | epot = -15.115213163481 | etot = -14.6175140347532 684000 ekin = 0.112958164259237 | erot = 0.381423459019101 | epot = -15.1118956580582 | etot = -14.6175140347798 685000 ekin = 0.128033094046463 | erot = 0.364932120277628 | epot = -15.1104792491316 | etot = -14.6175140348076 686000 ekin = 0.144995008361833 | erot = 0.348018922992772 | epot = -15.1105279661896 | etot = -14.617514034835 687000 ekin = 0.163316207854889 | erot = 0.330783730220943 | epot = -15.1116139729365 | etot = -14.6175140348607 688000 ekin = 0.182425234215544 | erot = 0.313400732953569 | epot = -15.1133400020522 | etot = -14.617514034883 689000 ekin = 0.201732335852432 | erot = 0.296114640200949 | epot = -15.1153610109544 | etot = -14.617514034901 690000 ekin = 0.220654383890869 | erot = 0.279234374239734 | epot = -15.1174027930442 | etot = -14.6175140349136 691000 ekin = 0.238637189924115 | erot = 0.263124260135964 | epot = -15.1192754849805 | etot = -14.6175140349204 692000 ekin = 0.255173895595901 | erot = 0.248192653896393 | epot = -15.1208805844139 | etot = -14.6175140349216 693000 ekin = 0.269818995117429 | erot = 0.234878024007872 | epot = -15.1222110540427 | etot = -14.6175140349174 694000 ekin = 0.282198402188447 | erot = 0.223632668705063 | epot = -15.1233451058023 | etot = -14.6175140349088 695000 ekin = 0.292016609392549 | erot = 0.214904477347542 | epot = -15.1244351216368 | etot = -14.6175140348967 696000 ekin = 0.299062308190453 | erot = 0.20911738294645 | epot = -15.1256937260189 | etot = -14.617514034882 697000 ekin = 0.303213809971544 | erot = 0.206651361566997 | epot = -15.1273792064042 | etot = -14.6175140348657 698000 ekin = 0.304445256191692 | erot = 0.207822979228434 | epot = -15.1297822702684 | etot = -14.6175140348483 699000 ekin = 0.302833983904582 | erot = 0.212867544423939 | epot = -15.1332155631589 | etot = -14.6175140348303 700000 ekin = 0.298568596343111 | erot = 0.221923881122147 | epot = -15.1380065122769 | etot = -14.6175140348117 701000 ekin = 0.291956369738205 | erot = 0.235022588975841 | epot = -15.1444929935063 | etot = -14.6175140347923 702000 ekin = 0.283427734153978 | erot = 0.252078414120717 | epot = -15.1530201830472 | etot = -14.6175140347725 703000 ekin = 0.273534855577064 | erot = 0.272887068860867 | epot = -15.1639359591906 | etot = -14.6175140347527 704000 ekin = 0.262941046164713 | erot = 0.297126498876207 | epot = -15.1775815797745 | etot = -14.6175140347336 705000 ekin = 0.252398060444981 | erot = 0.324362359960446 | epot = -15.1942744551226 | etot = -14.6175140347171 706000 ekin = 0.242709489752792 | erot = 0.354057349893809 | epot = -15.2142808743523 | etot = -14.6175140347057 707000 ekin = 0.23468046525942 | erot = 0.385584073394808 | epot = -15.2377785733565 | etot = -14.6175140347022 708000 ekin = 0.229056562326963 | erot = 0.418241319395649 | epot = -15.2648119164325 | etot = -14.6175140347099 709000 ekin = 0.226457657534039 | erot = 0.451273895784603 | epot = -15.2952455880501 | etot = -14.6175140347315 710000 ekin = 0.227314828596025 | erot = 0.483896330832019 | epot = -15.3287251941967 | etot = -14.6175140347686 711000 ekin = 0.231819479497738 | erot = 0.515320742172354 | epot = -15.3646542564915 | etot = -14.6175140348214 712000 ekin = 0.239893150549438 | erot = 0.544788749313879 | epot = -15.4021959347513 | etot = -14.617514034888 713000 ekin = 0.251183758823603 | erot = 0.571606341189959 | epot = -15.4403041349781 | etot = -14.6175140349645 714000 ekin = 0.265090036185668 | erot = 0.595179886373849 | epot = -15.4777839576047 | etot = -14.6175140350452 715000 ekin = 0.28081130696852 | erot = 0.615050345045233 | epot = -15.5133756871375 | etot = -14.6175140351237 716000 ekin = 0.297415784950189 | erot = 0.630922165704455 | epot = -15.5458519858483 | etot = -14.6175140351937 717000 ekin = 0.313918116237523 | erot = 0.642683345317396 | epot = -15.5741154968043 | etot = -14.6175140352494 718000 ekin = 0.329356373326552 | erot = 0.650413757300739 | epot = -15.5972841659139 | etot = -14.6175140352866 719000 ekin = 0.342860093483745 | erot = 0.654380316354885 | epot = -15.6147544451418 | etot = -14.6175140353032 720000 ekin = 0.353703497402202 | erot = 0.655019233384843 | epot = -15.6262367660857 | etot = -14.6175140352986 721000 ekin = 0.361340844904886 | erot = 0.65290643149649 | epot = -15.6317613116759 | etot = -14.6175140352745 722000 ekin = 0.365423978940517 | erot = 0.648719378781022 | epot = -15.6316573929551 | etot = -14.6175140352336 723000 ekin = 0.365803989071178 | erot = 0.643193727890515 | epot = -15.6265117521415 | etot = -14.6175140351798 724000 ekin = 0.362520178744139 | erot = 0.637078359573047 | epot = -15.6171125734343 | etot = -14.6175140351171 725000 ekin = 0.355779938479173 | erot = 0.631092082280536 | epot = -15.6043860558098 | etot = -14.6175140350501 726000 ekin = 0.345932952940639 | erot = 0.625884613514309 | epot = -15.5893316014374 | etot = -14.6175140349825 727000 ekin = 0.333442641404524 | erot = 0.622003743386552 | epot = -15.5729604197091 | etot = -14.617514034918 728000 ekin = 0.318857050496168 | erot = 0.619869891938089 | epot = -15.5562409772939 | etot = -14.6175140348596 729000 ekin = 0.302780724956394 | erot = 0.619758691690499 | epot = -15.5400534514564 | etot = -14.6175140348095 730000 ekin = 0.285848455040455 | erot = 0.621791770571174 | epot = -15.5251542603809 | etot = -14.6175140347692 731000 ekin = 0.26870127220445 | erot = 0.625935552812111 | epot = -15.5121508597563 | etot = -14.6175140347397 732000 ekin = 0.251964649663605 | erot = 0.632007594592718 | epot = -15.5014862789777 | etot = -14.6175140347214 733000 ekin = 0.23622856949642 | erot = 0.639689689353724 | epot = -15.4934322935641 | etot = -14.617514034714 734000 ekin = 0.22202896074664 | erot = 0.648546698715862 | epot = -15.4880896941799 | etot = -14.6175140347174 735000 ekin = 0.209830023527923 | erot = 0.658049804518407 | epot = -15.4853938627768 | etot = -14.6175140347305 736000 ekin = 0.200007166761325 | erot = 0.667602683400252 | epot = -15.4851238849144 | etot = -14.6175140347528 737000 ekin = 0.192830719625369 | erot = 0.676569044421863 | epot = -15.4869137988308 | etot = -14.6175140347836 738000 ekin = 0.188451200585979 | erot = 0.684300102138454 | epot = -15.4902653375465 | etot = -14.617514034822 739000 ekin = 0.186887639937102 | erot = 0.690160900652221 | epot = -15.4945625754563 | etot = -14.617514034867 740000 ekin = 0.188021068410999 | erot = 0.693554915035455 | epot = -15.4990900183636 | etot = -14.6175140349171 741000 ekin = 0.191595568995565 | erot = 0.69394692273094 | epot = -15.5030565266968 | etot = -14.6175140349703 742000 ekin = 0.197228843628675 | erot = 0.690884208638915 | epot = -15.5056270872918 | etot = -14.6175140350242 743000 ekin = 0.204433503637947 | erot = 0.684016821527801 | epot = -15.5059643602412 | etot = -14.6175140350754 744000 ekin = 0.212648433381768 | erot = 0.673116668202712 | epot = -15.503279136705 | etot = -14.6175140351205 745000 ekin = 0.221277722248209 | erot = 0.658094727365056 | epot = -15.4968864847687 | etot = -14.6175140351555 746000 ekin = 0.229733012317386 | erot = 0.639014583780922 | epot = -15.4862616312757 | etot = -14.6175140351773 747000 ekin = 0.237474044144066 | erot = 0.616100096672262 | epot = -15.4710881760001 | etot = -14.6175140351838 748000 ekin = 0.24404226676242 | erot = 0.589734872786629 | epot = -15.451291174723 | etot = -14.617514035174 749000 ekin = 0.249083597952536 | erot = 0.56045151840253 | epot = -15.4270491515038 | etot = -14.6175140351487 750000 ekin = 0.252358330146342 | erot = 0.528910066810434 | epot = -15.3987824320668 | etot = -14.61751403511 751000 ekin = 0.253738423480739 | erot = 0.495866496253741 | epot = -15.3671189547961 | etot = -14.6175140350616 752000 ekin = 0.253194394014706 | erot = 0.462133785332398 | epot = -15.3328422143544 | etot = -14.6175140350073 753000 ekin = 0.250775308154742 | erot = 0.428539072349833 | epot = -15.2968284154563 | etot = -14.6175140349517 754000 ekin = 0.246585878545906 | erot = 0.39588096457829 | epot = -15.2599808780228 | etot = -14.6175140348986 755000 ekin = 0.240764398112206 | erot = 0.364890850085353 | epot = -15.2231692830488 | etot = -14.6175140348513 756000 ekin = 0.233464471042429 | erot = 0.336201330030534 | epot = -15.1871798358847 | etot = -14.6175140348117 757000 ekin = 0.224842467157488 | erot = 0.310323830730611 | epot = -15.1526803326693 | etot = -14.6175140347812 758000 ekin = 0.215051562420665 | erot = 0.28763629395336 | epot = -15.1202018911339 | etot = -14.6175140347598 759000 ekin = 0.204242275875669 | erot = 0.268380753510823 | epot = -15.0901370641329 | etot = -14.6175140347464 760000 ekin = 0.192568636065047 | erot = 0.252669695564096 | epot = -15.0627523663687 | etot = -14.6175140347396 761000 ekin = 0.180198520175642 | erot = 0.240499428913165 | epot = -15.0382119838259 | etot = -14.6175140347371 762000 ekin = 0.167326299029133 | erot = 0.231768292969525 | epot = -15.0166086267356 | etot = -14.6175140347369 763000 ekin = 0.154185685902082 | erot = 0.226297425418103 | epot = -14.9979971460569 | etot = -14.6175140347367 764000 ekin = 0.141060632749181 | erot = 0.223852003350681 | epot = -14.9824266708346 | etot = -14.6175140347347 765000 ekin = 0.12829225229713 | erot = 0.224161332820225 | epot = -14.9699676198472 | etot = -14.6175140347299 766000 ekin = 0.116280064488657 | erot = 0.226936813025332 | epot = -14.9607309122353 | etot = -14.6175140347213 767000 ekin = 0.105476340627603 | erot = 0.231887507272391 | epot = -14.9548778826093 | etot = -14.6175140347093 768000 ekin = 0.0963728909465996 | erot = 0.238733641346968 | epot = -14.9526205669878 | etot = -14.6175140346942 769000 ekin = 0.0894802427438036 | erot = 0.2472186554107 | epot = -14.9542129328318 | etot = -14.6175140346773 770000 ekin = 0.08529973610986 | erot = 0.2571203536096 | epot = -14.9599341243793 | etot = -14.6175140346598 771000 ekin = 0.0842896183574619 | erot = 0.268261228609979 | epot = -14.9700648816111 | etot = -14.6175140346437 772000 ekin = 0.0868267987479274 | erot = 0.280517313420821 | epot = -14.9848581468 | etot = -14.6175140346312 773000 ekin = 0.0931666172479489 | erot = 0.293824162660612 | epot = -15.0045048145333 | etot = -14.6175140346247 774000 ekin = 0.10340384382629 | erot = 0.308178073397322 | epot = -15.0290959518504 | etot = -14.6175140346268 775000 ekin = 0.117439110045037 | erot = 0.323630675217712 | epot = -15.0585838199026 | etot = -14.6175140346399 776000 ekin = 0.134955835364906 | erot = 0.340275613675123 | epot = -15.092745483706 | etot = -14.617514034666 777000 ekin = 0.155413263634573 | erot = 0.35822784274539 | epot = -15.1311551410861 | etot = -14.6175140347062 778000 ekin = 0.178060391220184 | erot = 0.377596905888857 | epot = -15.173171331869 | etot = -14.6175140347599 779000 ekin = 0.201973803863688 | erot = 0.398457850157365 | epot = -15.2179456888462 | etot = -14.6175140348252 780000 ekin = 0.226119091212137 | erot = 0.420824480237588 | epot = -15.2644576063475 | etot = -14.6175140348978 781000 ekin = 0.249431156624394 | erot = 0.44462958531423 | epot = -15.311574776911 | etot = -14.6175140349724 782000 ekin = 0.270904470267411 | erot = 0.469715692367093 | epot = -15.3581341976773 | etot = -14.6175140350428 783000 ekin = 0.28968127378142 | erot = 0.495837747640981 | epot = -15.4030330565254 | etot = -14.617514035103 784000 ekin = 0.305125009984979 | erot = 0.522676532161812 | epot = -15.4453155772949 | etot = -14.6175140351481 785000 ekin = 0.316868262921746 | erot = 0.549859353707455 | epot = -15.4842416518048 | etot = -14.6175140351756 786000 ekin = 0.324828845887884 | erot = 0.576983310023367 | epot = -15.5193261910961 | etot = -14.6175140351849 787000 ekin = 0.329193233878375 | erot = 0.603636505802115 | epot = -15.5503437748585 | etot = -14.617514035178 788000 ekin = 0.330371864851512 | erot = 0.62941387556452 | epot = -15.5772997755748 | etot = -14.6175140351588 789000 ekin = 0.328934711355232 | erot = 0.653926193133343 | epot = -15.6003749396208 | etot = -14.6175140351322 790000 ekin = 0.325537319473875 | erot = 0.676802790007464 | epot = -15.6198541445849 | etot = -14.6175140351035 791000 ekin = 0.32084726793388 | erot = 0.697689943212792 | epot = -15.6360512462243 | etot = -14.6175140350777 792000 ekin = 0.315479253540088 | erot = 0.716247584425374 | epot = -15.6492408730235 | etot = -14.6175140350581 793000 ekin = 0.309944490983019 | erot = 0.732146955923502 | epot = -15.6596054819539 | etot = -14.6175140350473 794000 ekin = 0.304617480926299 | erot = 0.745071299200878 | epot = -15.6672028151732 | etot = -14.617514035046 795000 ekin = 0.299720880977559 | erot = 0.754720862086029 | epot = -15.6719557781173 | etot = -14.6175140350537 796000 ekin = 0.295327396181303 | erot = 0.76082265878866 | epot = -15.6736640900384 | etot = -14.6175140350684 797000 ekin = 0.29137629685275 | erot = 0.763144639346192 | epot = -15.6720349712861 | etot = -14.6175140350872 798000 ekin = 0.287701294704656 | erot = 0.761513269132569 | epot = -15.6667285989435 | etot = -14.6175140351063 799000 ekin = 0.284065979572991 | erot = 0.755832991337627 | epot = -15.6574130060325 | etot = -14.6175140351218 800000 ekin = 0.2802027906322 | erot = 0.746105645864821 | epot = -15.6438224716273 | etot = -14.6175140351303 801000 ekin = 0.275851560112955 | erot = 0.732447665813925 | epot = -15.6258132610552 | etot = -14.6175140351283 802000 ekin = 0.270794034433638 | erot = 0.715102809073011 | epot = -15.6034108786203 | etot = -14.6175140351136 803000 ekin = 0.264881442636258 | erot = 0.694448356026044 | epot = -15.5768438337475 | etot = -14.6175140350852 804000 ekin = 0.258053167890663 | erot = 0.670993199746617 | epot = -15.5465604026803 | etot = -14.617514035043 805000 ekin = 0.250345604727835 | erot = 0.645366941436453 | epot = -15.5132265811527 | etot = -14.6175140349884 806000 ekin = 0.241890533711289 | erot = 0.618299214643985 | epot = -15.477703783279 | etot = -14.6175140349237 807000 ekin = 0.232905655206452 | erot = 0.590591287735814 | epot = -15.4410109777946 | etot = -14.6175140348523 808000 ekin = 0.223678061732375 | erot = 0.563080896687659 | epot = -15.404272993198 | etot = -14.617514034778 809000 ekin = 0.21454303522996 | erot = 0.536602758841135 | epot = -15.3686598287762 | etot = -14.6175140347051 810000 ekin = 0.205860488312556 | erot = 0.511947500022913 | epot = -15.3353220229731 | etot = -14.6175140346377 811000 ekin = 0.197991117805052 | erot = 0.489821758277054 | epot = -15.3053269106615 | etot = -14.6175140345794 812000 ekin = 0.191273941670663 | erot = 0.470812030933229 | epot = -15.2796000071375 | etot = -14.6175140345336 813000 ekin = 0.18600640436924 | erot = 0.45535445106164 | epot = -15.2588748899336 | etot = -14.6175140345027 814000 ekin = 0.182427753711751 | erot = 0.443712201373144 | epot = -15.2436539895734 | etot = -14.6175140344885 815000 ekin = 0.180705986334949 | erot = 0.435961774090769 | epot = -15.2341817949177 | etot = -14.6175140344919 816000 ekin = 0.180928373605182 | erot = 0.431988814112557 | epot = -15.2304312222307 | etot = -14.6175140345129 817000 ekin = 0.183095431234026 | erot = 0.431493858262996 | epot = -15.2321033240478 | etot = -14.6175140345508 818000 ekin = 0.187118173911453 | erot = 0.434007895069015 | epot = -15.2386401035843 | etot = -14.6175140346039 819000 ekin = 0.192818568053509 | erot = 0.438917286806428 | epot = -15.2492498895297 | etot = -14.6175140346697 820000 ekin = 0.199933211815025 | erot = 0.445497181488113 | epot = -15.2629444280486 | etot = -14.6175140347454 821000 ekin = 0.20812037408232 | erot = 0.452952069483673 | epot = -15.2785864783934 | etot = -14.6175140348274 822000 ekin = 0.216970558498732 | erot = 0.460461605795622 | epot = -15.2949461992058 | etot = -14.6175140349114 823000 ekin = 0.226020685629658 | erot = 0.467229260922841 | epot = -15.3107639815457 | etot = -14.6175140349932 824000 ekin = 0.234771793852156 | erot = 0.472530858216735 | epot = -15.3248166871376 | etot = -14.6175140350687 825000 ekin = 0.242709867662636 | erot = 0.475759712130497 | epot = -15.3359836149267 | etot = -14.6175140351335 826000 ekin = 0.249329060858576 | erot = 0.476465014357267 | epot = -15.3433081104001 | etot = -14.6175140351843 827000 ekin = 0.254156259486422 | erot = 0.474380409602728 | epot = -15.3460507043074 | etot = -14.6175140352182 828000 ekin = 0.256775693171427 | erot = 0.469440383344433 | epot = -15.3437301117495 | etot = -14.6175140352336 829000 ekin = 0.25685220121729 | erot = 0.46178309210189 | epot = -15.336149328549 | etot = -14.6175140352298 830000 ekin = 0.254151805817293 | erot = 0.45173946704091 | epot = -15.3234053080654 | etot = -14.6175140352072 831000 ekin = 0.248558416434232 | erot = 0.439809632306185 | epot = -15.3058820839078 | etot = -14.6175140351674 832000 ekin = 0.240085737091458 | erot = 0.426628719075598 | epot = -15.2842284912796 | etot = -14.6175140351126 833000 ekin = 0.228883712687993 | erot = 0.41292489062373 | epot = -15.2593226383575 | etot = -14.6175140350458 834000 ekin = 0.21523908268204 | erot = 0.399472764055511 | epot = -15.232225881708 | etot = -14.6175140349705 835000 ekin = 0.19956978729475 | erot = 0.38704544051902 | epot = -15.2041292627042 | etot = -14.6175140348904 836000 ekin = 0.182413100763752 | erot = 0.376368114580287 | epot = -15.1762952501534 | etot = -14.6175140348094 837000 ekin = 0.164407483062593 | erot = 0.368075825930974 | epot = -15.149997343725 | etot = -14.6175140347314 838000 ekin = 0.146268295773265 | erot = 0.362677435797434 | epot = -15.1264597662307 | etot = -14.61751403466 839000 ekin = 0.128757768426159 | erot = 0.360527421580297 | epot = -15.1067992246053 | etot = -14.6175140345988 840000 ekin = 0.112649960717713 | erot = 0.361806618656372 | epot = -15.0919706139248 | etot = -14.6175140345507 841000 ekin = 0.0986919456674347 | erot = 0.366512603929372 | epot = -15.0827185841153 | etot = -14.6175140345185 842000 ekin = 0.0875630029231966 | erot = 0.374460003556287 | epot = -15.0795370409836 | etot = -14.6175140345041 843000 ekin = 0.0798341847684494 | erot = 0.385290606533481 | epot = -15.0826388258105 | etot = -14.6175140345086 844000 ekin = 0.0759310929906315 | erot = 0.3984927697305 | epot = -15.0919378972533 | etot = -14.6175140345322 845000 ekin = 0.0761029610203411 | erot = 0.413429207169668 | epot = -15.1070462027641 | etot = -14.6175140345741 846000 ekin = 0.0804010613291213 | erot = 0.429371869323703 | epot = -15.1272869652854 | etot = -14.6175140346325 847000 ekin = 0.0886689809242991 | erot = 0.44554224199926 | epot = -15.151725257628 | etot = -14.6175140347044 848000 ekin = 0.100546421460098 | erot = 0.461155038712865 | epot = -15.1792154949586 | etot = -14.6175140347856 849000 ekin = 0.11548696001125 | erot = 0.4754629453529 | epot = -15.2084639402357 | etot = -14.6175140348715 850000 ekin = 0.132788806696176 | erot = 0.487799837753922 | epot = -15.2381026794072 | etot = -14.6175140349571 851000 ekin = 0.151636227786878 | erot = 0.497619785577613 | epot = -15.2667700484016 | etot = -14.6175140350371 852000 ekin = 0.171148194576695 | erot = 0.50452924262839 | epot = -15.2931914723117 | etot = -14.6175140351066 853000 ekin = 0.190430159396249 | erot = 0.50831015746194 | epot = -15.3162543520199 | etot = -14.6175140351617 854000 ekin = 0.208624756900102 | erot = 0.508932337651427 | epot = -15.3350711297508 | etot = -14.6175140351993 855000 ekin = 0.224957674812677 | erot = 0.506554231539623 | epot = -15.3490259415701 | etot = -14.6175140352178 856000 ekin = 0.238775816539417 | erot = 0.501512259960098 | epot = -15.3578021117162 | etot = -14.6175140352166 857000 ekin = 0.249575992234296 | erot = 0.494299801981519 | epot = -15.3613898294125 | etot = -14.6175140351967 858000 ekin = 0.25702350207401 | erot = 0.485537766821524 | epot = -15.3600753040553 | etot = -14.6175140351598 859000 ekin = 0.260960921285819 | erot = 0.475939247615288 | epot = -15.3544142040096 | etot = -14.6175140351085 860000 ekin = 0.261408037072455 | erot = 0.466270984603919 | epot = -15.3451930567221 | etot = -14.6175140350458 861000 ekin = 0.258554187538387 | erot = 0.457314264402285 | epot = -15.3333824869156 | etot = -14.6175140349749 862000 ekin = 0.252744258033177 | erot = 0.449827506885211 | epot = -15.3200857998177 | etot = -14.6175140348993 863000 ekin = 0.24445941779672 | erot = 0.444512141833 | epot = -15.3064855944522 | etot = -14.6175140348224 864000 ekin = 0.234293368840396 | erot = 0.441983030938497 | epot = -15.2937904345264 | etot = -14.6175140347475 865000 ekin = 0.222924696624307 | erot = 0.442744308393614 | epot = -15.2831830396955 | etot = -14.6175140346775 866000 ekin = 0.211086026109529 | erot = 0.447169652379615 | epot = -15.2757697131049 | etot = -14.6175140346158 867000 ekin = 0.199530465893234 | erot = 0.455487658922665 | epot = -15.2725321593806 | etot = -14.6175140345647 868000 ekin = 0.188996288427726 | erot = 0.467771811642194 | epot = -15.274282134597 | etot = -14.6175140345271 869000 ekin = 0.180171161859857 | erot = 0.483934855625369 | epot = -15.2816200519904 | etot = -14.6175140345052 870000 ekin = 0.173657413869096 | erot = 0.503727420428206 | epot = -15.2948988687979 | etot = -14.6175140345006 871000 ekin = 0.169940429082833 | erot = 0.526741193130623 | epot = -15.3141956567281 | etot = -14.6175140345146 872000 ekin = 0.169362274179232 | erot = 0.552417088944611 | epot = -15.3392933976713 | etot = -14.6175140345475 873000 ekin = 0.172102391202427 | erot = 0.580058846013093 | epot = -15.3696752718142 | etot = -14.6175140345987 874000 ekin = 0.178167002902688 | erot = 0.608852557306719 | epot = -15.404533594876 | etot = -14.6175140346666 875000 ekin = 0.187388233891592 | erot = 0.637892396629009 | epot = -15.4427946652693 | etot = -14.6175140347487 876000 ekin = 0.199433181368184 | erot = 0.666212376944545 | epot = -15.4831595931543 | etot = -14.6175140348416 877000 ekin = 0.213822249051427 | erot = 0.692823325237341 | epot = -15.5241596092295 | etot = -14.6175140349408 878000 ekin = 0.229955728386756 | erot = 0.716754212644264 | epot = -15.5642239760726 | etot = -14.6175140350416 879000 ekin = 0.24714610464567 | erot = 0.737095186134359 | epot = -15.601755325919 | etot = -14.617514035139 880000 ekin = 0.26465379700288 | erot = 0.753040153405439 | epot = -15.6352079856366 | etot = -14.6175140352283 881000 ekin = 0.281723784261826 | erot = 0.763926241590759 | epot = -15.6631640611576 | etot = -14.617514035305 882000 ekin = 0.297620641607206 | erot = 0.769267373447322 | epot = -15.6844020504202 | etot = -14.6175140353657 883000 ekin = 0.311659967166528 | erot = 0.768779581882121 | epot = -15.6979535844563 | etot = -14.6175140354077 884000 ekin = 0.323234773768187 | erot = 0.762396270683934 | epot = -15.7031450798816 | etot = -14.6175140354295 885000 ekin = 0.331836099625414 | erot = 0.750272396067172 | epot = -15.6996225311231 | etot = -14.6175140354306 886000 ekin = 0.33706775156411 | erot = 0.732777385265372 | epot = -15.6873591722412 | etot = -14.6175140354117 887000 ekin = 0.338655649766352 | erot = 0.710477420749861 | epot = -15.6666471058904 | etot = -14.6175140353742 888000 ekin = 0.336452632420901 | erot = 0.6841084171557 | epot = -15.6380750848969 | etot = -14.6175140353203 889000 ekin = 0.330439768515659 | erot = 0.654541548239618 | epot = -15.6024953520081 | etot = -14.6175140352528 890000 ekin = 0.320725208484789 | erot = 0.622743520026649 | epot = -15.5609827636858 | etot = -14.6175140351743 891000 ekin = 0.307541386208951 | erot = 0.589733936087058 | epot = -15.5147893573841 | etot = -14.6175140350881 892000 ekin = 0.291240998129697 | erot = 0.556542080397536 | epot = -15.4652971135242 | etot = -14.6175140349969 893000 ekin = 0.272291667891157 | erot = 0.524165278720401 | epot = -15.4139709815154 | etot = -14.6175140349038 894000 ekin = 0.251268620703245 | erot = 0.493530718297354 | epot = -15.3623133738117 | etot = -14.6175140348111 895000 ekin = 0.228844131843401 | erot = 0.465462234286291 | epot = -15.3118204008511 | etot = -14.6175140347214 896000 ekin = 0.205772103521686 | erot = 0.440653137307012 | epot = -15.2639392754662 | etot = -14.6175140346375 897000 ekin = 0.182866017802818 | erot = 0.41964569375824 | epot = -15.2200257461228 | etot = -14.6175140345617 898000 ekin = 0.160968870008375 | erot = 0.402817425242945 | epot = -15.1813003297484 | etot = -14.6175140344971 899000 ekin = 0.140914625128323 | erot = 0.390374024163074 | epot = -15.1488026837378 | etot = -14.6175140344464 900000 ekin = 0.123482269337613 | erot = 0.382348451689397 | epot = -15.1233447554396 | etot = -14.6175140344126 901000 ekin = 0.109345484385286 | erot = 0.378605737554656 | epot = -15.1054652563382 | etot = -14.6175140343982 902000 ekin = 0.0990229789071331 | erot = 0.378853140166514 | epot = -15.0953901534789 | etot = -14.6175140344052 903000 ekin = 0.0928360184568331 | erot = 0.382655585826067 | epot = -15.0930056387171 | etot = -14.6175140344342 904000 ekin = 0.090880112388556 | erot = 0.389456554773916 | epot = -15.0978507016463 | etot = -14.6175140344839 905000 ekin = 0.0930167096532645 | erot = 0.398604648850404 | epot = -15.1091353930552 | etot = -14.6175140345515 906000 ekin = 0.0988880708470082 | erot = 0.409385812369539 | epot = -15.125787917849 | etot = -14.6175140346324 907000 ekin = 0.107954659148151 | erot = 0.421060528764331 | epot = -15.1465292226329 | etot = -14.6175140347204 908000 ekin = 0.119550305155103 | erot = 0.432904367174592 | epot = -15.1699687071382 | etot = -14.6175140348085 909000 ekin = 0.132947118364974 | erot = 0.444249232158161 | epot = -15.1947103854133 | etot = -14.6175140348901 910000 ekin = 0.147420543333974 | erot = 0.454521879656246 | epot = -15.2194564579498 | etot = -14.6175140349596 911000 ekin = 0.1623055063097 | erot = 0.463275978358893 | epot = -15.2430955196813 | etot = -14.6175140350127 912000 ekin = 0.177037050913212 | erot = 0.470214361754332 | epot = -15.2647654477151 | etot = -14.6175140350476 913000 ekin = 0.191172462463397 | erot = 0.475199092565833 | epot = -15.2838855900934 | etot = -14.6175140350642 914000 ekin = 0.204395616840769 | erot = 0.478248345047336 | epot = -15.3001579969523 | etot = -14.6175140350642 915000 ekin = 0.216507238695221 | erot = 0.479520616571487 | epot = -15.3135418903175 | etot = -14.6175140350508 916000 ekin = 0.22740635239901 | erot = 0.479288139235317 | epot = -15.3242085266619 | etot = -14.6175140350275 917000 ekin = 0.237068358847904 | erot = 0.47790239272228 | epot = -15.3324847865685 | etot = -14.6175140349984 918000 ekin = 0.245524170398601 | erot = 0.475755244751353 | epot = -15.3387934501169 | etot = -14.6175140349669 919000 ekin = 0.252843202023208 | erot = 0.473239468154888 | epot = -15.3435967051145 | etot = -14.6175140349364 920000 ekin = 0.259121284814425 | erot = 0.470712244289296 | epot = -15.3473475640128 | etot = -14.6175140349091 921000 ekin = 0.264473144075726 | erot = 0.468464808091583 | epot = -15.350451987054 | etot = -14.6175140348867 922000 ekin = 0.269028180853159 | erot = 0.466700668341345 | epot = -15.3532428840647 | etot = -14.6175140348702 923000 ekin = 0.272927944744977 | erot = 0.465523908451933 | epot = -15.3559658880565 | etot = -14.6175140348596 924000 ekin = 0.27632379382835 | erot = 0.464938026324847 | epot = -15.3587758550076 | etot = -14.6175140348544 925000 ekin = 0.279373649322731 | erot = 0.464854721381053 | epot = -15.3617424055578 | etot = -14.617514034854 926000 ekin = 0.282237300897359 | erot = 0.465111106681621 | epot = -15.364862442436 | etot = -14.6175140348571 927000 ekin = 0.285070250341276 | erot = 0.465493135294172 | epot = -15.3680774204977 | etot = -14.6175140348622 928000 ekin = 0.288016501944431 | erot = 0.465762600719218 | epot = -15.3712931375322 | etot = -14.6175140348686 929000 ekin = 0.291201026098216 | erot = 0.465684740680258 | epot = -15.3743998016531 | etot = -14.6175140348746 930000 ekin = 0.294722459179011 | erot = 0.46505426199062 | epot = -15.3772907560491 | etot = -14.6175140348795 931000 ekin = 0.298646764015314 | erot = 0.46371724845426 | epot = -15.379878047352 | etot = -14.6175140348824 932000 ekin = 0.30300230463981 | erot = 0.461587311534084 | epot = -15.3821036510569 | etot = -14.617514034883 933000 ekin = 0.307776651095006 | erot = 0.458654945592231 | epot = -15.3839456315686 | etot = -14.6175140348814 934000 ekin = 0.312915338272225 | erot = 0.454989722656003 | epot = -15.3854190958059 | etot = -14.6175140348777 935000 ekin = 0.318322768321516 | erot = 0.450735625551274 | epot = -15.3865724287453 | etot = -14.6175140348725 936000 ekin = 0.323865441581208 | erot = 0.446100385695376 | epot = -15.387479862143 | etot = -14.6175140348664 937000 ekin = 0.329377658420725 | erot = 0.441340069470882 | epot = -15.3882317627517 | etot = -14.6175140348601 938000 ekin = 0.334669609401316 | erot = 0.436740154638295 | epot = -15.3889237988937 | etot = -14.6175140348541 939000 ekin = 0.339538182698404 | erot = 0.432595723627046 | epot = -15.3896479411745 | etot = -14.617514034849 940000 ekin = 0.343779460434926 | erot = 0.429190561372464 | epot = -15.3904840566525 | etot = -14.6175140348451 941000 ekin = 0.347202304173565 | erot = 0.426777065358581 | epot = -15.3914934043749 | etot = -14.6175140348428 942000 ekin = 0.349642062607354 | erot = 0.425558062625005 | epot = -15.3927141600744 | etot = -14.617514034842 943000 ekin = 0.350973206935252 | erot = 0.425671371650571 | epot = -15.3941586134289 | etot = -14.617514034843 944000 ekin = 0.351119786154226 | erot = 0.427178062458784 | epot = -15.3958118834587 | etot = -14.6175140348457 945000 ekin = 0.350062816508175 | erot = 0.430055404932934 | epot = -15.397632256291 | etot = -14.6175140348498 946000 ekin = 0.347844068536132 | erot = 0.434195447788954 | epot = -15.3995535511804 | etot = -14.6175140348553 947000 ekin = 0.344566017440973 | erot = 0.439410327983287 | epot = -15.4014903802857 | etot = -14.6175140348614 948000 ekin = 0.340388212506886 | erot = 0.445444378275965 | epot = -15.4033466256503 | etot = -14.6175140348675 949000 ekin = 0.335520427168089 | erot = 0.451992965713356 | epot = -15.405027427754 | etot = -14.6175140348726 950000 ekin = 0.330213181195942 | erot = 0.458727107974317 | epot = -15.4064543240458 | etot = -14.6175140348755 951000 ekin = 0.324745816556292 | erot = 0.465321341195928 | epot = -15.4075811926278 | etot = -14.6175140348756 952000 ekin = 0.319412679962154 | erot = 0.471482169175981 | epot = -15.40840888401 | etot = -14.6175140348719 953000 ekin = 0.314508037100295 | erot = 0.476974139325829 | epot = -15.4089962112904 | etot = -14.6175140348643 954000 ekin = 0.310309685024622 | erot = 0.481639431416537 | epot = -15.4094631512943 | etot = -14.6175140348532 955000 ekin = 0.307061947765635 | erot = 0.485408201612612 | epot = -15.4099841842179 | etot = -14.6175140348396 956000 ekin = 0.304958921289484 | erot = 0.488297803840366 | epot = -15.4107707599553 | etot = -14.6175140348255 957000 ekin = 0.304129209169354 | erot = 0.490400499131608 | epot = -15.4120437431141 | etot = -14.6175140348131 958000 ekin = 0.304623714620758 | erot = 0.491860923620771 | epot = -15.4139986730463 | etot = -14.6175140348048 959000 ekin = 0.306408207892448 | erot = 0.492846142548464 | epot = -15.4167683852437 | etot = -14.6175140348028 960000 ekin = 0.309362278814217 | erot = 0.493512316197957 | epot = -15.4203886298212 | etot = -14.617514034809 961000 ekin = 0.313285873785905 | erot = 0.493972653387197 | epot = -15.4247725619971 | etot = -14.617514034824 962000 ekin = 0.317913924785389 | erot = 0.494271324762711 | epot = -15.4296992843955 | etot = -14.6175140348474 963000 ekin = 0.322938673954078 | erot = 0.494367337737335 | epot = -15.434820046569 | etot = -14.6175140348776 964000 ekin = 0.328038281532033 | erot = 0.494131108238473 | epot = -15.4396834246822 | etot = -14.6175140349117 965000 ekin = 0.332909295684048 | erot = 0.493354750676282 | epot = -15.4437780813066 | etot = -14.6175140349462 966000 ekin = 0.337299689763782 | erot = 0.491775167781756 | epot = -15.4465888925225 | etot = -14.6175140349769 967000 ekin = 0.341038574327672 | erot = 0.489107134739068 | epot = -15.4476597440666 | etot = -14.6175140349999 968000 ekin = 0.344058508087241 | erot = 0.485082040987962 | epot = -15.4466545840869 | etot = -14.6175140350117 969000 ekin = 0.346406687227172 | erot = 0.479487053291733 | epot = -15.4434077755292 | etot = -14.6175140350103 970000 ekin = 0.348242259951303 | erot = 0.472199376074833 | epot = -15.4379556710214 | etot = -14.6175140349953 971000 ekin = 0.349818577908824 | erot = 0.46321104020724 | epot = -15.4305436530838 | etot = -14.6175140349678 972000 ekin = 0.351451221504542 | erot = 0.452641107453832 | epot = -15.4216063638892 | etot = -14.6175140349308 973000 ekin = 0.353474851841814 | erot = 0.440734047140308 | epot = -15.4117229338706 | etot = -14.6175140348885 974000 ekin = 0.356193968986615 | erot = 0.427844962323066 | epot = -15.4015529661555 | etot = -14.6175140348458 975000 ekin = 0.359834072252972 | erot = 0.41441397102154 | epot = -15.391762078082 | etot = -14.6175140348075 976000 ekin = 0.364500158164539 | erot = 0.400933139115516 | epot = -15.3829473320579 | etot = -14.6175140347778 977000 ekin = 0.370148756531585 | erot = 0.387909813696897 | epot = -15.3755726049882 | etot = -14.6175140347597 978000 ekin = 0.376577842832097 | erot = 0.375830059083101 | epot = -15.3699219366698 | etot = -14.6175140347546 979000 ekin = 0.383436289098875 | erot = 0.365125297247076 | epot = -15.3660756211083 | etot = -14.6175140347623 980000 ekin = 0.39025154222181 | erot = 0.356144397460029 | epot = -15.3639099744636 | etot = -14.6175140347817 981000 ekin = 0.396471539315466 | erot = 0.34913254719872 | epot = -15.3631181213242 | etot = -14.61751403481 982000 ekin = 0.401514997591316 | erot = 0.344217435800717 | epot = -15.3632464682363 | etot = -14.6175140348443 983000 ekin = 0.404823458769572 | erot = 0.341402706417443 | epot = -15.3637402000685 | etot = -14.6175140348815 984000 ekin = 0.405908866684762 | erot = 0.340568324599231 | epot = -15.3639912262028 | etot = -14.6175140349188 985000 ekin = 0.404391803059563 | erot = 0.341477444722043 | epot = -15.3633832827353 | etot = -14.6175140349537 986000 ekin = 0.400027422799949 | erot = 0.343789434463128 | epot = -15.3613308922474 | etot = -14.6175140349843 987000 ekin = 0.392718180743682 | erot = 0.347078806740175 | epot = -15.357311022493 | etot = -14.6175140350092 988000 ekin = 0.38251423921323 | erot = 0.350859769148633 | epot = -15.3508880433891 | etot = -14.6175140350273 989000 ekin = 0.36960372665301 | erot = 0.354615837190772 | epot = -15.3417335988814 | etot = -14.6175140350376 990000 ekin = 0.354295674460579 | erot = 0.357833454089954 | epot = -15.3296431635899 | etot = -14.6175140350393 991000 ekin = 0.336998529350858 | erot = 0.360037895319985 | epot = -15.3145504597026 | etot = -14.6175140350317 992000 ekin = 0.318196763890059 | erot = 0.360829065192577 | epot = -15.2965398640969 | etot = -14.6175140350143 993000 ekin = 0.298427479538372 | erot = 0.359914303090989 | epot = -15.2758558176161 | etot = -14.6175140349867 994000 ekin = 0.278258203579959 | erot = 0.35713517096667 | epot = -15.2529074094957 | etot = -14.6175140349491 995000 ekin = 0.25826647189504 | erot = 0.352485480213687 | epot = -15.2282659870109 | etot = -14.6175140349021 996000 ekin = 0.239021351636035 | erot = 0.346118523028601 | epot = -15.2026539095118 | etot = -14.6175140348471 997000 ekin = 0.221066818081189 | erot = 0.33834249244324 | epot = -15.1769233453105 | etot = -14.6175140347861 998000 ekin = 0.204906835818305 | erot = 0.32960423350908 | epot = -15.1520251040489 | etot = -14.6175140347215 999000 ekin = 0.190992053959206 | erot = 0.320462575794709 | epot = -15.1289686644102 | etot = -14.6175140346563 1000000 ekin = 0.179708146665582 | erot = 0.311553394428723 | epot = -15.1087755756881 | etot = -14.6175140345938 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -0.00013590491 Loop time of 20.562 on 4 procs for 1000000 steps with 10 atoms Performance: 42019.279 tau/day, 48633.425 timesteps/s 99.5% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64919 | 7.8156 | 14.197 | 201.2 | 38.01 Bond | 0.087187 | 0.29612 | 0.4961 | 30.3 | 1.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7094 | 2.016 | 2.3707 | 16.8 | 9.80 Output | 1.6928e-05 | 2.0683e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23071 | 0.97353 | 1.6748 | 60.0 | 4.73 Other | | 9.461 | | | 46.01 Nlocal: 2.5 ave 5 max 0 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 7.5 ave 10 max 5 min Histogram: 1 0 1 0 0 0 0 0 1 1 Neighs: 18.5 ave 35 max 0 min Histogram: 1 0 1 0 0 0 0 0 1 1 Total # of neighbors = 74 Ave neighs/atom = 7.4 Ave special neighs/atom = 3.6 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 index 1cb16c82c..451fe62e3 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/input.duplex2 @@ -1,78 +1,78 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex2 set atom * mass 3.1575 group all type 1 4 # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 # NVE ensemble #fix 1 all nve/dot fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 index f05e61a7a..386fbd757 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.1 @@ -1,1167 +1,1167 @@ LAMMPS (24 Mar 2017) variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex2 orthogonal box = (-20 -20 -20) to (20 20 20) 1 by 1 by 1 MPI processor grid reading atoms ... 16 atoms reading velocities ... 16 velocities 16 ellipsoids scanning bonds ... 2 = max bonds/atom reading bonds ... 13 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors set atom * mass 3.1575 16 settings made for mass group all type 1 4 16 atoms in group all # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 # NVE ensemble #fix 1 all nve/dot fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.6274 ghost atom cutoff = 2.6274 binsize = 1.3137, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna2/stk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna2/hbond, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna2/xstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna2/coaxstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (6) pair oxdna2/dh, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361 6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781 7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928 8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092 9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567 11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642 12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631 13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189 14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133 15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156 16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856 17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583 18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987 19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405 20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647 21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809 22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369 23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233 24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346 25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906 26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526 27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077 28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968 29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211 30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904 31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257 32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867 33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852 34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507 35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219 36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514 37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912 38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862 39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919 40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886 41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804 42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782 43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314 44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055 45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749 46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485 47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879 48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455 49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044 50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399 51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243 52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479 53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922 54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035 55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585 56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505 57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103 58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736 59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236 60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938 61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495 62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917 63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161 64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769 65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472 66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655 67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432 68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036 69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229 70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867 71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013 72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002 73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148 74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984 75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787 76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747 77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832 78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531 79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109 80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102 81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123 82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123 83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963 84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083 85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708 86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079 87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989 88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129 89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776 90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895 91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584 92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844 93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754 94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051 95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939 96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432 97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932 98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901 99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426 100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966 101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303 102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502 103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698 104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057 105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107 106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614 107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779 108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639 109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256 110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725 111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669 112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898 113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764 114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103 115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361 116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657 117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038 118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791 119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793 120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855 121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179 122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603 123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435 124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785 125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502 126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938 127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372 128000 ekin = 2.72073389273301 | erot = 1.81206134758344 | epot = -21.8246886433981 | etot = -17.2918934030816 129000 ekin = 2.76648233159587 | erot = 2.90133130407443 | epot = -21.9103698595755 | etot = -16.2425562239052 130000 ekin = 3.26919771496399 | erot = 2.56804213542044 | epot = -22.0468205769693 | etot = -16.2095807265849 131000 ekin = 2.65797021501453 | erot = 2.51912811588696 | epot = -22.1046945041584 | etot = -16.9275961732569 132000 ekin = 2.60615175826329 | erot = 3.39821871959342 | epot = -22.1393658191679 | etot = -16.1349953413112 133000 ekin = 2.01702653257964 | erot = 2.88164356754679 | epot = -22.1083395633022 | etot = -17.2096694631758 134000 ekin = 1.62732528940444 | erot = 1.66916296573806 | epot = -22.0617984863721 | etot = -18.7653102312296 135000 ekin = 2.44472224525446 | erot = 2.12100291286044 | epot = -22.0290071826116 | etot = -17.4632820244967 136000 ekin = 2.29361895961086 | erot = 3.04813516280966 | epot = -21.9240579822781 | etot = -16.5823038598575 137000 ekin = 2.71943103843212 | erot = 2.46250134466529 | epot = -21.759346222065 | etot = -16.5774138389676 138000 ekin = 3.29026615453928 | erot = 1.74005246857097 | epot = -21.7424803627639 | etot = -16.7121617396537 139000 ekin = 2.76078280183931 | erot = 1.72093988964439 | epot = -21.8915740702781 | etot = -17.4098513787944 140000 ekin = 2.72717929836212 | erot = 2.46093572161851 | epot = -21.9730696792527 | etot = -16.784954659272 141000 ekin = 2.79178566984556 | erot = 2.45152416051809 | epot = -21.9760531770405 | etot = -16.7327433466769 142000 ekin = 3.51808959230238 | erot = 3.47662361887462 | epot = -21.9144706671159 | etot = -14.9197574559389 143000 ekin = 2.56674276565954 | erot = 2.02320192154355 | epot = -21.887847774869 | etot = -17.2979030876659 144000 ekin = 3.71876753045239 | erot = 3.03518010984555 | epot = -21.8693810552709 | etot = -15.115433414973 145000 ekin = 3.61067898932004 | erot = 2.70461629179152 | epot = -21.7768865247848 | etot = -15.4615912436733 146000 ekin = 3.85672431702576 | erot = 2.48360222237068 | epot = -21.7383083831155 | etot = -15.3979818437191 147000 ekin = 3.26264642879795 | erot = 2.07790943830875 | epot = -21.612808589745 | etot = -16.2722527226383 148000 ekin = 2.49411629896921 | erot = 1.64570933977901 | epot = -21.3601881264357 | etot = -17.2203624876875 149000 ekin = 2.73353556199719 | erot = 2.27529903215971 | epot = -21.180923940444 | etot = -16.1720893462871 150000 ekin = 2.6282457385967 | erot = 2.90058901460194 | epot = -21.0864924194498 | etot = -15.5576576662512 151000 ekin = 2.07954165316093 | erot = 2.1164125590575 | epot = -20.9951076802445 | etot = -16.7991534680261 152000 ekin = 2.41868973763601 | erot = 2.60413735099777 | epot = -20.8520585412647 | etot = -15.8292314526309 153000 ekin = 2.12569822788918 | erot = 2.25674944787518 | epot = -20.8874716791535 | etot = -16.5050240033891 154000 ekin = 2.34486280100484 | erot = 2.61050919353092 | epot = -20.9924730886396 | etot = -16.0371010941038 155000 ekin = 2.06912274657395 | erot = 3.0299583491991 | epot = -21.0207700832301 | etot = -15.921688987457 156000 ekin = 2.03235057930374 | erot = 3.18386486882217 | epot = -20.8574059636368 | etot = -15.6411905155109 157000 ekin = 2.3579061324469 | erot = 1.91132393217369 | epot = -20.8256173876826 | etot = -16.556387323062 158000 ekin = 2.17332819176356 | erot = 2.47832446500284 | epot = -20.9206749462161 | etot = -16.2690222894497 159000 ekin = 2.87139796431922 | erot = 2.29125458595932 | epot = -21.0425793637301 | etot = -15.8799268134516 160000 ekin = 2.19495281512895 | erot = 2.37206762182712 | epot = -21.12868212155 | etot = -16.5616616845939 161000 ekin = 2.13209841436583 | erot = 2.44149028746738 | epot = -21.2267263358883 | etot = -16.6531376340551 162000 ekin = 1.75046056470489 | erot = 2.66847316377717 | epot = -21.2792984888785 | etot = -16.8603647603965 163000 ekin = 2.22203312194875 | erot = 2.03600602857084 | epot = -21.4244626156303 | etot = -17.1664234651107 164000 ekin = 2.74926161019501 | erot = 1.42936965542836 | epot = -21.5631783920293 | etot = -17.384547126406 165000 ekin = 2.66465183950737 | erot = 2.28908630196103 | epot = -21.572272285795 | etot = -16.6185341443266 166000 ekin = 3.29267065001881 | erot = 2.38564084157004 | epot = -21.5039232020267 | etot = -15.8256117104378 167000 ekin = 3.03664818915841 | erot = 2.03669674074452 | epot = -21.5747204885882 | etot = -16.5013755586853 168000 ekin = 3.16556842965113 | erot = 1.85206282714724 | epot = -21.6223493129218 | etot = -16.6047180561234 169000 ekin = 2.24511985727904 | erot = 2.66889068764969 | epot = -21.5368970033532 | etot = -16.6228864584245 170000 ekin = 2.43734116474603 | erot = 2.49716986363814 | epot = -21.3912465276853 | etot = -16.4567354993011 171000 ekin = 1.90620260936893 | erot = 2.39687883544744 | epot = -21.3008997539566 | etot = -16.9978183091402 172000 ekin = 2.87444998880216 | erot = 3.21713663160875 | epot = -21.2616188758685 | etot = -15.1700322554576 173000 ekin = 2.74942738368889 | erot = 2.14120450530294 | epot = -21.2850360200821 | etot = -16.3944041310903 174000 ekin = 2.4529377396394 | erot = 2.23261644076142 | epot = -21.3299047479428 | etot = -16.644350567542 175000 ekin = 2.84864650053625 | erot = 2.37733794803682 | epot = -21.2943230039461 | etot = -16.068338555373 176000 ekin = 2.13647755199109 | erot = 1.89602819204849 | epot = -21.3605335602015 | etot = -17.3280278161619 177000 ekin = 2.57740970525463 | erot = 2.74252419383388 | epot = -21.3306809364134 | etot = -16.0107470373249 178000 ekin = 1.83680522170069 | erot = 2.5856914127028 | epot = -21.2632846497336 | etot = -16.8407880153301 179000 ekin = 2.51484018139121 | erot = 2.38459479892641 | epot = -21.325303559771 | etot = -16.4258685794534 180000 ekin = 1.88523508330591 | erot = 2.46381998482447 | epot = -21.4811020579528 | etot = -17.1320469898224 181000 ekin = 1.75689043588625 | erot = 3.04324017089631 | epot = -21.474228259015 | etot = -16.6740976522324 182000 ekin = 1.56534231241504 | erot = 2.04864866727399 | epot = -21.4129540971941 | etot = -17.798963117505 183000 ekin = 2.00287899563344 | erot = 2.82515065812734 | epot = -21.49258719815 | etot = -16.6645575443892 184000 ekin = 2.68544625765532 | erot = 2.43626281495748 | epot = -21.6103862218356 | etot = -16.4886771492228 185000 ekin = 2.99891111533195 | erot = 3.19602779235331 | epot = -21.6822175762628 | etot = -15.4872786685775 186000 ekin = 3.18195376963592 | erot = 2.43765957688182 | epot = -21.7117512273523 | etot = -16.0921378808346 187000 ekin = 2.64722090162018 | erot = 3.43145857630564 | epot = -21.6694156065006 | etot = -15.5907361285748 188000 ekin = 2.8593721905413 | erot = 3.05764002667605 | epot = -21.6129263142805 | etot = -15.6959140970631 189000 ekin = 2.64258352431382 | erot = 1.81957536948003 | epot = -21.5503774009301 | etot = -17.0882185071363 190000 ekin = 2.2190608435254 | erot = 1.84740673329965 | epot = -21.5105703637082 | etot = -17.4441027868831 191000 ekin = 2.27442549063464 | erot = 2.06581774328105 | epot = -21.4485511972947 | etot = -17.108307963379 192000 ekin = 2.27419285809427 | erot = 3.10822480468651 | epot = -21.4844439428341 | etot = -16.1020262800533 193000 ekin = 1.95256612457884 | erot = 1.88944690058107 | epot = -21.4719648319093 | etot = -17.6299518067494 194000 ekin = 2.46290863552507 | erot = 2.02714246570739 | epot = -21.3483686370757 | etot = -16.8583175358433 195000 ekin = 3.12615833704228 | erot = 2.09882827884293 | epot = -21.2854694780647 | etot = -16.0604828621794 196000 ekin = 2.70126861243405 | erot = 2.51307250710585 | epot = -21.2052184052664 | etot = -15.9908772857265 197000 ekin = 2.55113347479427 | erot = 2.07490331769114 | epot = -21.0379488001649 | etot = -16.4119120076795 198000 ekin = 2.7091171175815 | erot = 1.79542986755821 | epot = -21.0311079948236 | etot = -16.5265610096839 199000 ekin = 2.57086088527333 | erot = 2.33194065149168 | epot = -21.0448935828999 | etot = -16.1420920461349 200000 ekin = 2.89149033048946 | erot = 1.42165157230865 | epot = -21.03770919399 | etot = -16.7245672911919 201000 ekin = 2.68304721320748 | erot = 1.55647352804279 | epot = -21.0368254418007 | etot = -16.7973047005504 202000 ekin = 2.2656487707054 | erot = 2.24246330836477 | epot = -20.9783437689148 | etot = -16.4702316898446 203000 ekin = 2.11263799464235 | erot = 2.0311722239375 | epot = -20.9045528293636 | etot = -16.7607426107837 204000 ekin = 2.10289033168206 | erot = 1.89431766090034 | epot = -20.917707897003 | etot = -16.9204999044206 205000 ekin = 1.32594040742044 | erot = 2.12787440210413 | epot = -20.9650467335179 | etot = -17.5112319239933 206000 ekin = 1.37942510627947 | erot = 2.255876437166 | epot = -20.9344799697865 | etot = -17.299178426341 207000 ekin = 1.89707208497052 | erot = 1.80792832329628 | epot = -21.0372131039119 | etot = -17.3322126956451 208000 ekin = 1.82394216235567 | erot = 3.24636401083921 | epot = -21.2905133091558 | etot = -16.2202071359609 209000 ekin = 2.80235035495642 | erot = 2.34817422826193 | epot = -21.4119988544966 | etot = -16.2614742712782 210000 ekin = 3.17268831077415 | erot = 3.11920168004874 | epot = -21.4880486169942 | etot = -15.1961586261713 211000 ekin = 2.46911290485391 | erot = 2.09583435351186 | epot = -21.6131156278285 | etot = -17.0481683694628 212000 ekin = 2.36983963899524 | erot = 1.93490727968814 | epot = -21.6916906588951 | etot = -17.3869437402117 213000 ekin = 1.90089387455099 | erot = 2.5187405361218 | epot = -21.7688631446424 | etot = -17.3492287339696 214000 ekin = 1.97453946438608 | erot = 2.49804990679736 | epot = -21.7968032544022 | etot = -17.3242138832188 215000 ekin = 1.97170537707849 | erot = 3.1720109210939 | epot = -21.7980499435109 | etot = -16.6543336453385 216000 ekin = 1.89064429395263 | erot = 1.88113651267029 | epot = -21.7625464985643 | etot = -17.9907656919414 217000 ekin = 2.0626433286583 | erot = 1.95286476791462 | epot = -21.8181895344454 | etot = -17.8026814378725 218000 ekin = 2.31967181974704 | erot = 1.6896622434335 | epot = -21.7699992955268 | etot = -17.7606652323462 219000 ekin = 2.46739391618502 | erot = 2.20775453602831 | epot = -21.776978875084 | etot = -17.1018304228706 220000 ekin = 1.73785505731585 | erot = 3.0372433480804 | epot = -21.7321393101048 | etot = -16.9570409047086 221000 ekin = 1.778697043089 | erot = 2.7846909329313 | epot = -21.7425830987872 | etot = -17.1791951227669 222000 ekin = 2.62634865011186 | erot = 2.86077326472522 | epot = -21.7007933593054 | etot = -16.2136714444683 223000 ekin = 3.04431297723215 | erot = 1.94008328047868 | epot = -21.7188465939138 | etot = -16.734450336203 224000 ekin = 2.71939424183677 | erot = 2.42480251627533 | epot = -21.6866518782312 | etot = -16.5424551201191 225000 ekin = 2.02593449761365 | erot = 3.37613250979673 | epot = -21.6919775986917 | etot = -16.2899105912813 226000 ekin = 2.36496088602628 | erot = 2.39060577783945 | epot = -21.7612411053054 | etot = -17.0056744414397 227000 ekin = 2.73527371921374 | erot = 2.63040468048003 | epot = -21.8235720454426 | etot = -16.4578936457488 228000 ekin = 2.09009153610323 | erot = 2.26861924367323 | epot = -21.8859446312141 | etot = -17.5272338514377 229000 ekin = 1.80131280326501 | erot = 1.7963110804324 | epot = -21.9677974652423 | etot = -18.3701735815449 230000 ekin = 2.77436270232913 | erot = 2.22792046726092 | epot = -21.9902739646399 | etot = -16.9879907950498 231000 ekin = 3.15789416871844 | erot = 2.77494856675301 | epot = -21.9771750398138 | etot = -16.0443323043424 232000 ekin = 1.86920525086143 | erot = 1.70617009970185 | epot = -22.0127465263534 | etot = -18.4373711757901 233000 ekin = 1.75915660001321 | erot = 1.56505378532405 | epot = -21.9936912811375 | etot = -18.6694808958002 234000 ekin = 2.33631680564953 | erot = 2.05523369254154 | epot = -21.9151391633044 | etot = -17.5235886651133 235000 ekin = 1.95729755108493 | erot = 2.52297007842176 | epot = -21.8622583087295 | etot = -17.3819906792228 236000 ekin = 2.26174488772854 | erot = 1.90926942275389 | epot = -21.8776848863915 | etot = -17.7066705759091 237000 ekin = 2.48859859508474 | erot = 2.6489237604941 | epot = -21.9479801146397 | etot = -16.8104577590608 238000 ekin = 2.21074117955686 | erot = 2.74245988956904 | epot = -22.0027094279364 | etot = -17.0495083588105 239000 ekin = 2.72897236706913 | erot = 2.49153579775713 | epot = -22.0211522435864 | etot = -16.8006440787602 240000 ekin = 3.10410575629688 | erot = 2.19185039149975 | epot = -21.9285399490843 | etot = -16.6325838012877 241000 ekin = 3.04659381738443 | erot = 2.65407823399251 | epot = -21.8553999209703 | etot = -16.1547278695933 242000 ekin = 2.22634814860329 | erot = 2.33710119371497 | epot = -21.778295180705 | etot = -17.2148458383868 243000 ekin = 1.53739989500925 | erot = 2.804422651144 | epot = -21.7210994015014 | etot = -17.3792768553481 244000 ekin = 1.91594160283678 | erot = 2.43897673315061 | epot = -21.6239948430905 | etot = -17.2690765071031 245000 ekin = 1.9573212108497 | erot = 2.60792757585164 | epot = -21.4969890421964 | etot = -16.931740255495 246000 ekin = 2.07155268659352 | erot = 2.40712847472271 | epot = -21.4555802858827 | etot = -16.9768991245664 247000 ekin = 1.55687592357629 | erot = 2.27937051296287 | epot = -21.415801560854 | etot = -17.5795551243148 248000 ekin = 1.83815644169539 | erot = 2.56757546633135 | epot = -21.4396063392852 | etot = -17.0338744312585 249000 ekin = 1.79880701831597 | erot = 2.0439839568354 | epot = -21.5116552123395 | etot = -17.6688642371882 250000 ekin = 1.6819474109243 | erot = 3.39458382990459 | epot = -21.5432862054069 | etot = -16.466754964578 251000 ekin = 2.13148829031636 | erot = 3.25959517865089 | epot = -21.5335137503413 | etot = -16.142430281374 252000 ekin = 2.05395839402013 | erot = 2.53819950912971 | epot = -21.5603119938518 | etot = -16.9681540907019 253000 ekin = 1.65837982841157 | erot = 3.21084156386521 | epot = -21.5856483774528 | etot = -16.716426985176 254000 ekin = 2.32607189562296 | erot = 3.10904441141191 | epot = -21.5835562113995 | etot = -16.1484399043647 255000 ekin = 2.50516183463011 | erot = 2.76806754476897 | epot = -21.5622650070292 | etot = -16.2890356276301 256000 ekin = 1.97348594928106 | erot = 2.62554900973971 | epot = -21.5549569513865 | etot = -16.9559219923657 257000 ekin = 2.23010268129159 | erot = 3.26394503338319 | epot = -21.5756937773404 | etot = -16.0816460626656 258000 ekin = 2.0447966409083 | erot = 1.84671550533958 | epot = -21.6926265414806 | etot = -17.8011143952327 259000 ekin = 2.87403716266236 | erot = 2.7890686554313 | epot = -21.799948240906 | etot = -16.1368424228124 260000 ekin = 2.90780294403218 | erot = 2.19263097772001 | epot = -21.8560884935551 | etot = -16.7556545718029 261000 ekin = 2.76828016335186 | erot = 2.34066383431491 | epot = -21.904753347489 | etot = -16.7958093498223 262000 ekin = 3.52268021990509 | erot = 1.77075610541266 | epot = -21.923252751046 | etot = -16.6298164257282 263000 ekin = 3.08420493567484 | erot = 2.42539400967894 | epot = -21.8573813915989 | etot = -16.3477824462451 264000 ekin = 2.24745015945595 | erot = 2.03541588430139 | epot = -21.8692313889178 | etot = -17.5863653451605 265000 ekin = 1.92522220276231 | erot = 2.5003676829468 | epot = -21.7418152763709 | etot = -17.3162253906618 266000 ekin = 2.39641107663208 | erot = 3.25288398956727 | epot = -21.6961161037834 | etot = -16.046821037584 267000 ekin = 1.71111784450077 | erot = 2.23671058890166 | epot = -21.6618183077995 | etot = -17.7139898743971 268000 ekin = 2.10089423119538 | erot = 3.22434301936133 | epot = -21.6199098144813 | etot = -16.2946725639246 269000 ekin = 1.9625053447265 | erot = 2.78709438989466 | epot = -21.512378343547 | etot = -16.7627786089258 270000 ekin = 2.11347862898579 | erot = 2.66955708081142 | epot = -21.4131997021519 | etot = -16.6301639923547 271000 ekin = 2.18755627878071 | erot = 3.10635949745237 | epot = -21.231195119641 | etot = -15.9372793434079 272000 ekin = 2.53142755489725 | erot = 2.28018838604503 | epot = -21.0716416692008 | etot = -16.2600257282585 273000 ekin = 1.9364743445402 | erot = 1.99261296885892 | epot = -21.007557675667 | etot = -17.0784703622679 274000 ekin = 1.91013630831847 | erot = 2.2120127665723 | epot = -21.0477834541013 | etot = -16.9256343792105 275000 ekin = 1.79273258693701 | erot = 3.10050032804429 | epot = -21.0858519409205 | etot = -16.1926190259392 276000 ekin = 3.35719138398128 | erot = 2.41111345420191 | epot = -21.0304226706007 | etot = -15.2621178324176 277000 ekin = 2.41774397151369 | erot = 1.50719443697989 | epot = -20.9759671563228 | etot = -17.0510287478292 278000 ekin = 2.53951758510302 | erot = 2.14756601555722 | epot = -20.9653070148297 | etot = -16.2782234141694 279000 ekin = 1.90856122527452 | erot = 2.38982437581387 | epot = -20.9745429336076 | etot = -16.6761573325192 280000 ekin = 2.37131544290542 | erot = 3.59489996493466 | epot = -20.85613421052 | etot = -14.8899188026799 281000 ekin = 1.76889591811704 | erot = 1.7951894912658 | epot = -20.9289254822807 | etot = -17.3648400728979 282000 ekin = 2.27070827347114 | erot = 3.05009551199377 | epot = -20.8916515658568 | etot = -15.5708477803919 283000 ekin = 2.18685960365006 | erot = 2.20812220616949 | epot = -20.8474969045899 | etot = -16.4525150947704 284000 ekin = 1.91940159973892 | erot = 2.20890146173499 | epot = -20.8751887573221 | etot = -16.7468856958482 285000 ekin = 3.15509933694634 | erot = 1.80738796351619 | epot = -21.0554892608396 | etot = -16.0930019603771 286000 ekin = 3.87415003559708 | erot = 1.83530883692693 | epot = -21.2366462656484 | etot = -15.5271873931244 287000 ekin = 3.65191681280166 | erot = 2.913547855761 | epot = -21.3085830740657 | etot = -14.7431184055031 288000 ekin = 3.25566521528532 | erot = 1.61409275051713 | epot = -21.3016538192157 | etot = -16.4318958534132 289000 ekin = 2.57277357969492 | erot = 2.7865509468974 | epot = -21.2753452951968 | etot = -15.9160207686044 290000 ekin = 2.70842209282674 | erot = 2.41918512811132 | epot = -21.2877903800065 | etot = -16.1601831590685 291000 ekin = 2.06014704473036 | erot = 2.36104758138505 | epot = -21.2845199368975 | etot = -16.8633253107821 292000 ekin = 2.28556270655109 | erot = 2.04929815389926 | epot = -21.3435089189608 | etot = -17.0086480585104 293000 ekin = 2.24999256733429 | erot = 2.35234276421049 | epot = -21.4532864362272 | etot = -16.8509511046824 294000 ekin = 2.93128079968628 | erot = 2.88901294012339 | epot = -21.5344832077337 | etot = -15.7141894679241 295000 ekin = 2.66786158124138 | erot = 2.29144551421467 | epot = -21.6972562684637 | etot = -16.7379491730076 296000 ekin = 2.20703931624838 | erot = 2.91798090137806 | epot = -21.7499994740518 | etot = -16.6249792564254 297000 ekin = 2.17711857895463 | erot = 3.3139407196584 | epot = -21.7438418246471 | etot = -16.2527825260341 298000 ekin = 2.91263821701566 | erot = 2.35687557807243 | epot = -21.7003108484957 | etot = -16.4307970534076 299000 ekin = 3.16765240032233 | erot = 2.23927360570976 | epot = -21.8111744518828 | etot = -16.4042484458507 300000 ekin = 3.29571242152463 | erot = 1.38932168050636 | epot = -21.8854995787115 | etot = -17.2004654766805 301000 ekin = 2.38336849338668 | erot = 3.30873138065989 | epot = -21.9040100279112 | etot = -16.2119101538647 302000 ekin = 2.92546415072637 | erot = 3.247691767578 | epot = -21.8700812142841 | etot = -15.6969252959798 303000 ekin = 2.4103373416559 | erot = 2.62018947425678 | epot = -21.8591741279587 | etot = -16.828647312046 304000 ekin = 2.22974120288231 | erot = 2.69525972032883 | epot = -21.7977946057185 | etot = -16.8727936825074 305000 ekin = 2.37900884029014 | erot = 2.39016080950149 | epot = -21.7722637572341 | etot = -17.0030941074424 306000 ekin = 1.9446171443063 | erot = 2.89927908625624 | epot = -21.772518921465 | etot = -16.9286226909024 307000 ekin = 2.51296678773709 | erot = 2.07871985749639 | epot = -21.7145354205816 | etot = -17.1228487753482 308000 ekin = 2.81300442192371 | erot = 2.63068774502107 | epot = -21.7059595575782 | etot = -16.2622673906334 309000 ekin = 2.33295752921531 | erot = 2.12114847477695 | epot = -21.6789859227475 | etot = -17.2248799187552 310000 ekin = 2.52283407385729 | erot = 3.21577684610766 | epot = -21.6977338722704 | etot = -15.9591229523054 311000 ekin = 2.34905401714491 | erot = 3.03961744974846 | epot = -21.7112095513776 | etot = -16.3225380844842 312000 ekin = 1.82668239636477 | erot = 3.25882975871633 | epot = -21.5839087054203 | etot = -16.4983965503392 313000 ekin = 1.63596397844578 | erot = 2.08106491982899 | epot = -21.6088054377576 | etot = -17.8917765394829 314000 ekin = 2.27268061655198 | erot = 2.56861774872119 | epot = -21.622333325343 | etot = -16.7810349600698 315000 ekin = 2.53123691731374 | erot = 2.1324731770604 | epot = -21.7018350864597 | etot = -17.0381249920856 316000 ekin = 1.99511026234591 | erot = 1.80085053236165 | epot = -21.7165753862862 | etot = -17.9206145915787 317000 ekin = 2.11342130166581 | erot = 2.00931752224566 | epot = -21.7049091699378 | etot = -17.5821703460263 318000 ekin = 2.29657040201996 | erot = 1.9218952520588 | epot = -21.6732020643863 | etot = -17.4547364103076 319000 ekin = 1.98100978177984 | erot = 1.68241530251755 | epot = -21.5700337503682 | etot = -17.9066086660708 320000 ekin = 2.46277902525288 | erot = 3.0707129249839 | epot = -21.5118277867106 | etot = -15.9783358364738 321000 ekin = 1.8533722862421 | erot = 2.67441728470359 | epot = -21.5413634192757 | etot = -17.01357384833 322000 ekin = 1.94543884879318 | erot = 3.3613066315754 | epot = -21.4649757180038 | etot = -16.1582302376352 323000 ekin = 1.92582236335168 | erot = 2.08582462630249 | epot = -21.5020070864549 | etot = -17.4903600968007 324000 ekin = 2.21385975174577 | erot = 2.45972054558752 | epot = -21.6040339423077 | etot = -16.9304536449744 325000 ekin = 2.71973574551436 | erot = 2.37172075216282 | epot = -21.7154750081878 | etot = -16.6240185105106 326000 ekin = 1.88834012476607 | erot = 1.92160793718507 | epot = -21.7697066104337 | etot = -17.9597585484825 327000 ekin = 3.03100650626309 | erot = 1.66914039489952 | epot = -21.8474776692767 | etot = -17.1473307681141 328000 ekin = 2.74123304387623 | erot = 1.9170666048058 | epot = -21.8856206551572 | etot = -17.2273210064752 329000 ekin = 2.94158338898171 | erot = 3.13997083102765 | epot = -21.9406516192959 | etot = -15.8590973992865 330000 ekin = 2.91669398329971 | erot = 2.01301123001111 | epot = -21.9369752911326 | etot = -17.0072700778218 331000 ekin = 2.28417665381006 | erot = 2.04960167200569 | epot = -21.927160006304 | etot = -17.5933816804883 332000 ekin = 2.4148148688836 | erot = 3.18178691603942 | epot = -21.9797962539673 | etot = -16.3831944690443 333000 ekin = 2.45630818257634 | erot = 2.70954264697347 | epot = -22.0834375892948 | etot = -16.917586759745 334000 ekin = 2.37347521855933 | erot = 2.99534828037212 | epot = -22.119902754337 | etot = -16.7510792554055 335000 ekin = 2.11274250313861 | erot = 3.56585847378427 | epot = -22.1620352555629 | etot = -16.48343427864 336000 ekin = 2.63429420241716 | erot = 2.12841745309053 | epot = -22.1384285356293 | etot = -17.3757168801216 337000 ekin = 2.74014146566976 | erot = 2.73588205536329 | epot = -22.1194416289215 | etot = -16.6434181078884 338000 ekin = 1.84480508690214 | erot = 2.23455733552335 | epot = -22.1965093971539 | etot = -18.1171469747284 339000 ekin = 1.56183988387053 | erot = 2.489100411134 | epot = -22.2396203002948 | etot = -18.1886800052903 340000 ekin = 1.46409027371678 | erot = 4.0512372950447 | epot = -22.1584645354502 | etot = -16.6431369666887 341000 ekin = 1.68589245970878 | erot = 2.79353148184118 | epot = -22.1393063295445 | etot = -17.6598823879945 342000 ekin = 1.9632055547669 | erot = 2.74455536956775 | epot = -22.2008946996018 | etot = -17.4931337752671 343000 ekin = 2.66782090058793 | erot = 3.18156117072004 | epot = -22.2922370675599 | etot = -16.4428549962519 344000 ekin = 1.78878469299216 | erot = 2.18063379585249 | epot = -22.3229742728833 | etot = -18.3535557840387 345000 ekin = 1.540972096623 | erot = 1.85836807653953 | epot = -22.3669594635967 | etot = -18.9676192904341 346000 ekin = 1.69306131915114 | erot = 1.80797582028411 | epot = -22.3312791976866 | etot = -18.8302420582514 347000 ekin = 1.37617258934979 | erot = 2.61616357123582 | epot = -22.3534264320593 | etot = -18.3610902714737 348000 ekin = 2.13829045790164 | erot = 2.85908731375532 | epot = -22.3464198630052 | etot = -17.3490420913483 349000 ekin = 1.82945196641201 | erot = 1.97678849263654 | epot = -22.3619223728943 | etot = -18.5556819138458 350000 ekin = 1.78944470920989 | erot = 2.50950790539659 | epot = -22.3467767277336 | etot = -18.0478241131271 351000 ekin = 1.68749587286921 | erot = 2.81742906170281 | epot = -22.4171372510498 | etot = -17.9122123164778 352000 ekin = 2.77021178817643 | erot = 2.15256178979697 | epot = -22.5877268787862 | etot = -17.6649533008128 353000 ekin = 3.5651579503159 | erot = 1.46627940614144 | epot = -22.6396840781933 | etot = -17.608246721736 354000 ekin = 3.44763260550689 | erot = 2.25092776011915 | epot = -22.5553143373262 | etot = -16.8567539717001 355000 ekin = 2.03402845200418 | erot = 2.90906782343746 | epot = -22.5137132330461 | etot = -17.5706169576044 356000 ekin = 2.10644486273696 | erot = 3.31938387624324 | epot = -22.5442634045104 | etot = -17.1184346655302 357000 ekin = 2.76535001946383 | erot = 2.50873330135166 | epot = -22.52215971412 | etot = -17.2480763933045 358000 ekin = 2.53751054023787 | erot = 2.26477084741189 | epot = -22.5103746530379 | etot = -17.7080932653881 359000 ekin = 3.23570364771486 | erot = 2.52813698122051 | epot = -22.6019986378314 | etot = -16.838158008896 360000 ekin = 2.59175576606819 | erot = 1.97223576668381 | epot = -22.6470028729806 | etot = -18.0830113402286 361000 ekin = 2.61182361704566 | erot = 2.50385714239847 | epot = -22.6927829246934 | etot = -17.5771021652493 362000 ekin = 2.38475515872101 | erot = 3.84233912950958 | epot = -22.6454854809905 | etot = -16.4183911927599 363000 ekin = 2.88487115582968 | erot = 1.98709532428838 | epot = -22.5316518293815 | etot = -17.6596853492635 364000 ekin = 2.24456282663807 | erot = 1.87857741688963 | epot = -22.4065988337859 | etot = -18.2834585902582 365000 ekin = 2.04295690198209 | erot = 2.81008642631349 | epot = -22.2314366274422 | etot = -17.3783932991466 366000 ekin = 2.266544192376 | erot = 1.95642386899595 | epot = -22.1933765521819 | etot = -17.97040849081 367000 ekin = 2.81580114465084 | erot = 2.51878026336671 | epot = -22.2503978612043 | etot = -16.9158164531867 368000 ekin = 2.81616947616975 | erot = 2.18673959088794 | epot = -22.3700662776457 | etot = -17.367157210588 369000 ekin = 2.31685128708704 | erot = 2.8485166214536 | epot = -22.4347113127671 | etot = -17.2693434042264 370000 ekin = 2.66633369096824 | erot = 2.10373843245294 | epot = -22.5097473869516 | etot = -17.7396752635304 371000 ekin = 2.19554700980946 | erot = 3.61136788339347 | epot = -22.5751109079912 | etot = -16.7681960147883 372000 ekin = 1.77355024694411 | erot = 3.42422008956619 | epot = -22.6682235461143 | etot = -17.470453209604 373000 ekin = 2.14882393689494 | erot = 2.79102164241389 | epot = -22.7183823639386 | etot = -17.7785367846297 374000 ekin = 2.69471790401649 | erot = 3.57888941010137 | epot = -22.8644350080836 | etot = -16.5908276939657 375000 ekin = 2.40588229328688 | erot = 2.98559431132055 | epot = -22.9231560989464 | etot = -17.5316794943389 376000 ekin = 3.36525975858234 | erot = 3.24749522030667 | epot = -22.9448546765658 | etot = -16.3320996976767 377000 ekin = 3.1898535090454 | erot = 2.65440981370779 | epot = -22.8890189773608 | etot = -17.0447556546076 378000 ekin = 1.54661929765086 | erot = 2.66304115784623 | epot = -22.8894135140088 | etot = -18.6797530585117 379000 ekin = 1.93848939303329 | erot = 2.54534330055222 | epot = -22.9081180555037 | etot = -18.4242853619182 380000 ekin = 2.66258042260528 | erot = 2.88895789126712 | epot = -22.9376621442708 | etot = -17.3861238303984 381000 ekin = 2.95374671041029 | erot = 2.1769850563328 | epot = -22.9816080577256 | etot = -17.8508762909825 382000 ekin = 2.58850292280408 | erot = 2.01885613358327 | epot = -22.9279053853416 | etot = -18.3205463289542 383000 ekin = 2.01542491830335 | erot = 2.50444856286716 | epot = -22.9509700194999 | etot = -18.4310965383294 384000 ekin = 2.10088918623931 | erot = 2.19861971638621 | epot = -22.9637245689725 | etot = -18.664215666347 385000 ekin = 1.91381637067085 | erot = 1.63023926713733 | epot = -22.9798616984434 | etot = -19.4358060606352 386000 ekin = 1.55997375471681 | erot = 1.35864886272388 | epot = -23.026401230456 | etot = -20.1077786130153 387000 ekin = 2.21265030198491 | erot = 1.7501227932087 | epot = -23.0266356759123 | etot = -19.0638625807187 388000 ekin = 1.98732621523102 | erot = 1.96003045102707 | epot = -22.9343684877508 | etot = -18.9870118214927 389000 ekin = 2.5418388293764 | erot = 2.33933777400626 | epot = -22.9288764120935 | etot = -18.0476998087109 390000 ekin = 2.07840415144685 | erot = 1.88714080084969 | epot = -22.8368099519711 | etot = -18.8712649996745 391000 ekin = 1.85201287716429 | erot = 2.41309749069991 | epot = -22.8035614550317 | etot = -18.5384510871675 392000 ekin = 2.19897450334475 | erot = 2.90002030847564 | epot = -22.8026053664846 | etot = -17.7036105546642 393000 ekin = 2.15250422129825 | erot = 3.1954140871906 | epot = -22.8935871868038 | etot = -17.5456688783149 394000 ekin = 1.99220043003136 | erot = 2.14720550675182 | epot = -22.8839525821639 | etot = -18.7445466453807 395000 ekin = 2.03384825587122 | erot = 2.5026704188622 | epot = -22.9355340107645 | etot = -18.3990153360311 396000 ekin = 2.14388612805494 | erot = 1.95887569078926 | epot = -23.0314147787906 | etot = -18.9286529599464 397000 ekin = 2.39817268086959 | erot = 1.65198489715495 | epot = -23.1381610188687 | etot = -19.0880034408442 398000 ekin = 3.5848529329223 | erot = 2.5137795193631 | epot = -23.2493671328086 | etot = -17.1507346805232 399000 ekin = 2.65690410152896 | erot = 1.78815540583896 | epot = -23.3551071826471 | etot = -18.9100476752792 400000 ekin = 2.5116972230557 | erot = 2.10904464709597 | epot = -23.4242760069967 | etot = -18.803534136845 401000 ekin = 2.05111703519218 | erot = 2.15375363886755 | epot = -23.4796569613041 | etot = -19.2747862872443 402000 ekin = 2.43372934314587 | erot = 2.11260100954187 | epot = -23.4682554876931 | etot = -18.9219251350053 403000 ekin = 2.53598880596584 | erot = 2.81278076880176 | epot = -23.5378775828587 | etot = -18.1891080080911 404000 ekin = 2.18194702425602 | erot = 2.63711249102604 | epot = -23.6244518702206 | etot = -18.8053923549385 405000 ekin = 2.45121967393562 | erot = 2.40500763090291 | epot = -23.6357713162683 | etot = -18.7795440114298 406000 ekin = 2.21958671378093 | erot = 2.24922226746756 | epot = -23.6553601287 | etot = -19.1865511474515 407000 ekin = 1.98564574231222 | erot = 2.77863717556005 | epot = -23.5607032705187 | etot = -18.7964203526464 408000 ekin = 2.57646591315375 | erot = 2.58095218000659 | epot = -23.4398366413677 | etot = -18.2824185482073 409000 ekin = 2.36945583486912 | erot = 2.25935935813466 | epot = -23.3294611001761 | etot = -18.7006459071724 410000 ekin = 2.02254604345491 | erot = 1.96483214055515 | epot = -23.3122760741247 | etot = -19.3248978901146 411000 ekin = 1.87895167522371 | erot = 2.65152784802951 | epot = -23.2919254735047 | etot = -18.7614459502515 412000 ekin = 1.99369299492691 | erot = 2.68971636909523 | epot = -23.2559513781021 | etot = -18.57254201408 413000 ekin = 2.38900558877156 | erot = 2.64564764432049 | epot = -23.2013938450539 | etot = -18.1667406119618 414000 ekin = 2.42764300748033 | erot = 1.75174590229272 | epot = -23.1266922276306 | etot = -18.9473033178576 415000 ekin = 2.76414124953308 | erot = 2.44215852210494 | epot = -23.1817305186064 | etot = -17.9754307469683 416000 ekin = 2.08280868301927 | erot = 2.76578542751831 | epot = -23.1905832299196 | etot = -18.341989119382 417000 ekin = 1.99968890800012 | erot = 1.95787693284286 | epot = -23.194417716001 | etot = -19.236851875158 418000 ekin = 2.38298881868294 | erot = 2.55898711987873 | epot = -23.1586352965619 | etot = -18.2166593580002 419000 ekin = 2.9839633883085 | erot = 2.57065203496089 | epot = -23.0544780894577 | etot = -17.4998626661883 420000 ekin = 2.60178854557762 | erot = 2.46052060802045 | epot = -22.9622762729971 | etot = -17.899967119399 421000 ekin = 2.51720276737396 | erot = 1.77804167911051 | epot = -22.9515897224038 | etot = -18.6563452759193 422000 ekin = 2.7320348139792 | erot = 1.67298118116889 | epot = -22.9404137463627 | etot = -18.5353977512146 423000 ekin = 2.13282380031375 | erot = 2.54987675813572 | epot = -22.8157706530705 | etot = -18.133070094621 424000 ekin = 1.90610672595356 | erot = 2.31894231724673 | epot = -22.7787002443962 | etot = -18.553651201196 425000 ekin = 2.37366400687573 | erot = 1.95578603620107 | epot = -22.7873996262579 | etot = -18.4579495831811 426000 ekin = 2.23502410344739 | erot = 2.60951465135819 | epot = -22.8069525247999 | etot = -17.9624137699943 427000 ekin = 1.88572309905852 | erot = 2.12675775194484 | epot = -22.973782602072 | etot = -18.9613017510686 428000 ekin = 1.93180562731872 | erot = 2.45432362930894 | epot = -23.1062681387344 | etot = -18.7201388821067 429000 ekin = 1.72618205037519 | erot = 2.1638575670951 | epot = -23.1203764425356 | etot = -19.2303368250654 430000 ekin = 2.31236502680075 | erot = 2.14057167953237 | epot = -23.127316365141 | etot = -18.6743796588079 431000 ekin = 2.45859340033276 | erot = 2.41557475448707 | epot = -23.137683007962 | etot = -18.2635148531422 432000 ekin = 2.80043339920945 | erot = 2.19140888866301 | epot = -23.1459051340744 | etot = -18.1540628462019 433000 ekin = 2.2038223816989 | erot = 1.62239062651454 | epot = -23.1902054552061 | etot = -19.3639924469927 434000 ekin = 2.59117398719482 | erot = 2.35262979682601 | epot = -23.2174180769097 | etot = -18.2736142928889 435000 ekin = 2.29283868462832 | erot = 2.54026007379789 | epot = -23.1968654207439 | etot = -18.3637666623176 436000 ekin = 2.43256920688117 | erot = 2.74968424233253 | epot = -23.2466230085986 | etot = -18.0643695593849 437000 ekin = 1.64425125112848 | erot = 3.23329270267647 | epot = -23.2380191669749 | etot = -18.3604752131699 438000 ekin = 1.56124620606823 | erot = 2.60252333491232 | epot = -23.1341667906033 | etot = -18.9703972496228 439000 ekin = 2.30501653948793 | erot = 1.93890022921162 | epot = -23.14170715719 | etot = -18.8977903884904 440000 ekin = 2.52023257151789 | erot = 3.04669715760005 | epot = -23.2021590525686 | etot = -17.6352293234507 441000 ekin = 2.79903748157629 | erot = 2.54578114158762 | epot = -23.1760357267403 | etot = -17.8312171035764 442000 ekin = 2.93503932875119 | erot = 2.87674150367343 | epot = -23.1192988997858 | etot = -17.3075180673612 443000 ekin = 1.96853850230447 | erot = 1.76444304280728 | epot = -23.0474504745021 | etot = -19.3144689293904 444000 ekin = 2.00740903163919 | erot = 2.25338146232896 | epot = -22.9768126386128 | etot = -18.7160221446446 445000 ekin = 2.22543241532629 | erot = 2.06325853122729 | epot = -22.8128736901554 | etot = -18.5241827436018 446000 ekin = 2.44497213168066 | erot = 2.37296472072563 | epot = -22.7182187420116 | etot = -17.9002818896053 447000 ekin = 2.27682912672612 | erot = 2.40590062157627 | epot = -22.73821768508 | etot = -18.0554879367776 448000 ekin = 2.17717815648414 | erot = 1.94002353369628 | epot = -22.8515885285926 | etot = -18.7343868384122 449000 ekin = 2.21957974285234 | erot = 2.34288028472299 | epot = -22.9413256171992 | etot = -18.3788655896239 450000 ekin = 2.75054329798646 | erot = 1.97942707751151 | epot = -22.8960066852305 | etot = -18.1660363097325 451000 ekin = 2.21127283509867 | erot = 2.13383865709095 | epot = -22.93012845553 | etot = -18.5850169633403 452000 ekin = 2.54342208027875 | erot = 2.35725031977164 | epot = -22.9678192920236 | etot = -18.0671468919732 453000 ekin = 2.22826691368246 | erot = 1.78505555998555 | epot = -22.9525856519538 | etot = -18.9392631782858 454000 ekin = 2.43963081757063 | erot = 2.59545869820689 | epot = -22.8816014548474 | etot = -17.8465119390699 455000 ekin = 2.04579285921012 | erot = 2.79600798010941 | epot = -22.6671256943706 | etot = -17.8253248550511 456000 ekin = 2.02054568037702 | erot = 2.5142933737518 | epot = -22.4807651427491 | etot = -17.9459260886202 457000 ekin = 2.62427297855768 | erot = 2.43881475758852 | epot = -22.3628471473124 | etot = -17.2997594111662 458000 ekin = 2.00982157063058 | erot = 1.99237218757745 | epot = -22.2563036448067 | etot = -18.2541098865987 459000 ekin = 1.75248702434071 | erot = 2.49686008961238 | epot = -22.2467888503062 | etot = -17.9974417363531 460000 ekin = 1.91910131837566 | erot = 2.07619395094217 | epot = -22.2400567481829 | etot = -18.2447614788651 461000 ekin = 1.56844353839394 | erot = 1.28973659789019 | epot = -22.2093526564538 | etot = -19.3511725201697 462000 ekin = 2.45174884293064 | erot = 1.36031689293857 | epot = -22.3089787954009 | etot = -18.4969130595317 463000 ekin = 2.64349839520108 | erot = 2.07831354185085 | epot = -22.4300376076151 | etot = -17.7082256705631 464000 ekin = 2.67299819724031 | erot = 3.73615881795558 | epot = -22.554470130186 | etot = -16.1453131149901 465000 ekin = 1.95390361110071 | erot = 2.23920710641231 | epot = -22.7384686297881 | etot = -18.545357912275 466000 ekin = 2.13348556167989 | erot = 2.96280610170109 | epot = -22.8443072066537 | etot = -17.7480155432727 467000 ekin = 2.46613760277875 | erot = 2.11616591175904 | epot = -23.0265043956358 | etot = -18.444200881098 468000 ekin = 1.99036864211387 | erot = 1.62858187482038 | epot = -23.0961237334908 | etot = -19.4771732165565 469000 ekin = 2.49659836745282 | erot = 2.63661728128629 | epot = -23.1411267023576 | etot = -18.0079110536185 470000 ekin = 2.92199371715687 | erot = 3.21712399422296 | epot = -23.1457817109815 | etot = -17.0066639996017 471000 ekin = 2.36477645073574 | erot = 1.72314859686431 | epot = -23.1045733261495 | etot = -19.0166482785494 472000 ekin = 2.18519498855062 | erot = 2.00240720258206 | epot = -23.072627104452 | etot = -18.8850249133193 473000 ekin = 2.3714321613692 | erot = 2.86124663404655 | epot = -23.0328429128019 | etot = -17.8001641173862 474000 ekin = 2.1857949588469 | erot = 2.60051446256873 | epot = -22.9136735669303 | etot = -18.1273641455147 475000 ekin = 2.39661135768768 | erot = 2.01358694537797 | epot = -22.813046501162 | etot = -18.4028481980963 476000 ekin = 2.10676579065005 | erot = 2.60327856915634 | epot = -22.8119267991277 | etot = -18.1018824393213 477000 ekin = 2.53295314095718 | erot = 3.55510942450984 | epot = -22.7955031957515 | etot = -16.7074406302845 478000 ekin = 2.40630114318287 | erot = 2.73236241457618 | epot = -22.7034337758127 | etot = -17.5647702180536 479000 ekin = 1.27745698905519 | erot = 2.99245403250463 | epot = -22.6605920931777 | etot = -18.3906810716179 480000 ekin = 1.82390564518045 | erot = 2.13920354248295 | epot = -22.6299626931083 | etot = -18.6668535054449 481000 ekin = 2.3880478628611 | erot = 3.18399864702822 | epot = -22.6553769169915 | etot = -17.0833304071022 482000 ekin = 3.20116727691415 | erot = 2.41976760575225 | epot = -22.6125762236254 | etot = -16.991641340959 483000 ekin = 3.03846588981692 | erot = 2.48627946336888 | epot = -22.5774232520165 | etot = -17.0526778988307 484000 ekin = 2.70181776439228 | erot = 2.52677846233176 | epot = -22.6070502809988 | etot = -17.3784540542748 485000 ekin = 3.27224317472663 | erot = 2.42431335826243 | epot = -22.5997277235211 | etot = -16.9031711905321 486000 ekin = 1.96596043103987 | erot = 1.75891125021975 | epot = -22.642547970919 | etot = -18.9176762896594 487000 ekin = 2.6234378417876 | erot = 2.50755895035553 | epot = -22.7339556642929 | etot = -17.6029588721497 488000 ekin = 1.75208074499658 | erot = 2.6448687233026 | epot = -22.7917400975639 | etot = -18.3947906292648 489000 ekin = 2.08733298303259 | erot = 2.9523180967106 | epot = -22.881879447047 | etot = -17.8422283673038 490000 ekin = 2.30760030156363 | erot = 2.33161319100248 | epot = -22.8847649865187 | etot = -18.2455514939526 491000 ekin = 2.48196214295004 | erot = 2.59523958504393 | epot = -22.8776771178079 | etot = -17.800475389814 492000 ekin = 3.28209206383218 | erot = 2.1852502939697 | epot = -22.8577625078557 | etot = -17.3904201500538 493000 ekin = 3.37967323337949 | erot = 2.35355143859173 | epot = -22.8047552632571 | etot = -17.0715305912858 494000 ekin = 3.57464120696614 | erot = 2.24853455202993 | epot = -22.8042956353342 | etot = -16.9811198763381 495000 ekin = 2.5052992174061 | erot = 2.15850924694968 | epot = -22.7996067752132 | etot = -18.1357983108574 496000 ekin = 1.95429188426678 | erot = 3.5825937389492 | epot = -22.837298805698 | etot = -17.3004131824821 497000 ekin = 2.22186292996358 | erot = 2.46502235984734 | epot = -22.8432554612651 | etot = -18.1563701714542 498000 ekin = 1.72648192614392 | erot = 2.39641281876546 | epot = -22.7792810810776 | etot = -18.6563863361682 499000 ekin = 2.44591165293457 | erot = 2.82720242160824 | epot = -22.7953427712295 | etot = -17.5222286966867 500000 ekin = 2.7851302139546 | erot = 2.23270136622152 | epot = -22.8991185931508 | etot = -17.8812870129746 501000 ekin = 2.99439211318652 | erot = 1.97783069072832 | epot = -22.9279475016441 | etot = -17.9557246977292 502000 ekin = 2.9862206030979 | erot = 1.79973926744011 | epot = -22.956155459855 | etot = -18.170195589317 503000 ekin = 2.51500932637374 | erot = 2.88863666961797 | epot = -22.9858023469845 | etot = -17.5821563509928 504000 ekin = 2.84387999289216 | erot = 2.69340549636984 | epot = -22.9170131486245 | etot = -17.3797276593625 505000 ekin = 2.95569075243612 | erot = 2.602585876956 | epot = -22.9907249028698 | etot = -17.4324482734777 506000 ekin = 2.19812159740513 | erot = 1.96718410179931 | epot = -23.0318373952185 | etot = -18.8665316960141 507000 ekin = 2.26250501037088 | erot = 2.70461320689487 | epot = -22.9974394720575 | etot = -18.0303212547917 508000 ekin = 2.63634784309456 | erot = 2.05036585895923 | epot = -23.0090804345496 | etot = -18.3223667324958 509000 ekin = 2.94151668821484 | erot = 2.91160221114196 | epot = -23.0621014211554 | etot = -17.2089825217986 510000 ekin = 2.26258273420884 | erot = 2.8155823326395 | epot = -23.1767418648115 | etot = -18.0985767979631 511000 ekin = 2.89871784417207 | erot = 2.15651428734314 | epot = -23.2992796007865 | etot = -18.2440474692713 512000 ekin = 2.18241701331153 | erot = 2.32471024525139 | epot = -23.3744961479659 | etot = -18.867368889403 513000 ekin = 1.69086971293502 | erot = 2.8783745660792 | epot = -23.3843289700052 | etot = -18.8150846909909 514000 ekin = 1.72546832120935 | erot = 2.33325616873572 | epot = -23.3798363194193 | etot = -19.3211118294743 515000 ekin = 1.99840202228396 | erot = 1.80255577214453 | epot = -23.3747953532199 | etot = -19.5738375587914 516000 ekin = 3.02853898966319 | erot = 1.54004582498168 | epot = -23.3386782444955 | etot = -18.7700934298506 517000 ekin = 2.46344499126943 | erot = 2.11388687673044 | epot = -23.3135548350045 | etot = -18.7362229670046 518000 ekin = 2.0362169291028 | erot = 2.51796163147274 | epot = -23.2504637438686 | etot = -18.6962851832931 519000 ekin = 1.58660977959654 | erot = 1.63211831489779 | epot = -23.2081782818072 | etot = -19.9894501873129 520000 ekin = 2.16318611090781 | erot = 1.89658879288914 | epot = -23.2096974204855 | etot = -19.1499225166885 521000 ekin = 1.97684804456375 | erot = 2.08731550434085 | epot = -23.2527315496486 | etot = -19.188568000744 522000 ekin = 2.69827007409924 | erot = 2.19560826391663 | epot = -23.3133573112007 | etot = -18.4194789731848 523000 ekin = 2.2478363305578 | erot = 1.67442261891177 | epot = -23.3604551637841 | etot = -19.4381962143146 524000 ekin = 2.34895041229461 | erot = 2.10078601700867 | epot = -23.381233923661 | etot = -18.9314974943577 525000 ekin = 2.13155817393156 | erot = 2.07239357304026 | epot = -23.4395046885398 | etot = -19.235552941568 526000 ekin = 2.50234900291801 | erot = 2.25431525777582 | epot = -23.4988198653879 | etot = -18.7421556046941 527000 ekin = 3.03511403104629 | erot = 1.80504692374136 | epot = -23.5562539149297 | etot = -18.7160929601421 528000 ekin = 2.56074044727573 | erot = 2.54331285469023 | epot = -23.5735936308822 | etot = -18.4695403289162 529000 ekin = 2.37500349152887 | erot = 1.93006279746846 | epot = -23.5580125050353 | etot = -19.252946216038 530000 ekin = 3.34194424343389 | erot = 3.41373524710891 | epot = -23.4507267657596 | etot = -16.6950472752168 531000 ekin = 2.42341072166937 | erot = 2.35978455298084 | epot = -23.1501712562452 | etot = -18.366975981595 532000 ekin = 2.58886764526949 | erot = 1.86996947608086 | epot = -23.1663546344342 | etot = -18.7075175130839 533000 ekin = 2.18022742299593 | erot = 2.16045486833456 | epot = -23.380637574335 | etot = -19.0399552830045 534000 ekin = 2.34791679374047 | erot = 2.03855517230123 | epot = -23.463831563993 | etot = -19.0773595979513 535000 ekin = 2.37817813408508 | erot = 2.07397219148902 | epot = -23.4832900392636 | etot = -19.0311397136895 536000 ekin = 2.46210672665338 | erot = 1.8947790016655 | epot = -23.4672059982835 | etot = -19.1103202699646 537000 ekin = 1.71186030024847 | erot = 2.1344462698512 | epot = -23.5555571897054 | etot = -19.7092506196057 538000 ekin = 2.16671541009104 | erot = 2.76559932728314 | epot = -23.6609154290595 | etot = -18.7286006916853 539000 ekin = 2.16621132370208 | erot = 2.29104148484627 | epot = -23.7377569804062 | etot = -19.2805041718579 540000 ekin = 2.37610335621453 | erot = 1.63780764528448 | epot = -23.7325177726622 | etot = -19.7186067711632 541000 ekin = 2.61201541528826 | erot = 2.52498155703037 | epot = -23.6623419839272 | etot = -18.5253450116085 542000 ekin = 2.72898292667725 | erot = 2.10989431729706 | epot = -23.7000798212983 | etot = -18.861202577324 543000 ekin = 2.72070152721044 | erot = 1.85641764017256 | epot = -23.6069628280622 | etot = -19.0298436606792 544000 ekin = 2.11779438939827 | erot = 1.50576740930398 | epot = -23.5826778503359 | etot = -19.9591160516337 545000 ekin = 1.70778076743634 | erot = 2.56995673058895 | epot = -23.583343914622 | etot = -19.3056064165967 546000 ekin = 2.3805758278215 | erot = 1.86648142267507 | epot = -23.6114100683877 | etot = -19.3643528178911 547000 ekin = 2.45245186799104 | erot = 2.45758854207408 | epot = -23.6611856045782 | etot = -18.7511451945131 548000 ekin = 2.39042546399151 | erot = 2.39603897463391 | epot = -23.6735607421256 | etot = -18.8870963035002 549000 ekin = 2.59234094316699 | erot = 2.03286284306236 | epot = -23.6646331709071 | etot = -19.0394293846778 550000 ekin = 1.99320521419403 | erot = 1.84894458030441 | epot = -23.6669378249973 | etot = -19.8247880304988 551000 ekin = 2.44898809443739 | erot = 2.0219242208942 | epot = -23.6235443659669 | etot = -19.1526320506353 552000 ekin = 2.69502802037877 | erot = 1.40870700355959 | epot = -23.4610294466586 | etot = -19.3572944227202 553000 ekin = 1.76133393557171 | erot = 2.61023484195893 | epot = -23.254624102607 | etot = -18.8830553250764 554000 ekin = 2.30411800065654 | erot = 2.33064249173903 | epot = -23.2181242479504 | etot = -18.5833637555548 555000 ekin = 3.27047384641377 | erot = 1.6422371773255 | epot = -23.1973795659522 | etot = -18.2846685422129 556000 ekin = 2.90314776795354 | erot = 2.59897046564306 | epot = -23.1460736374982 | etot = -17.6439554039016 557000 ekin = 2.91673821282758 | erot = 3.16411852075219 | epot = -23.1459806883625 | etot = -17.0651239547827 558000 ekin = 2.82902946234823 | erot = 2.71147602500681 | epot = -23.1195640745749 | etot = -17.5790585872199 559000 ekin = 2.44501247164481 | erot = 3.2946921444891 | epot = -23.1638653139107 | etot = -17.4241606977768 560000 ekin = 2.31903153876872 | erot = 2.34794389762528 | epot = -23.1221343768987 | etot = -18.4551589405047 561000 ekin = 2.04778211145284 | erot = 2.88230317636058 | epot = -23.0254469759625 | etot = -18.0953616881491 562000 ekin = 2.23097749779459 | erot = 3.71637560430596 | epot = -22.8954878936692 | etot = -16.9481347915687 563000 ekin = 3.13589796296721 | erot = 2.30360204009239 | epot = -22.9672461823823 | etot = -17.5277461793227 564000 ekin = 2.43468506100309 | erot = 2.37780089042927 | epot = -22.9400399192094 | etot = -18.127553967777 565000 ekin = 2.74707381978168 | erot = 2.07635638038451 | epot = -22.9404100305402 | etot = -18.116979830374 566000 ekin = 2.4222424655432 | erot = 2.23675573588529 | epot = -22.964317030412 | etot = -18.3053188289835 567000 ekin = 2.66075150820169 | erot = 2.00813116398473 | epot = -23.0598382212572 | etot = -18.3909555490708 568000 ekin = 3.04180913535304 | erot = 1.98452490185762 | epot = -23.1129541055894 | etot = -18.0866200683787 569000 ekin = 3.57499094364799 | erot = 2.06992850387417 | epot = -23.117960007112 | etot = -17.4730405595898 570000 ekin = 2.66020768003306 | erot = 2.34012507933247 | epot = -23.1339632056245 | etot = -18.133630446259 571000 ekin = 1.94924082891001 | erot = 2.84220462440654 | epot = -23.0609933320748 | etot = -18.2695478787583 572000 ekin = 2.41536650984725 | erot = 2.40871845587551 | epot = -23.0560879925718 | etot = -18.232003026849 573000 ekin = 1.75696177901838 | erot = 2.31680084915611 | epot = -23.107424588529 | etot = -19.0336619603545 574000 ekin = 2.1071071848933 | erot = 2.59270710144433 | epot = -23.1966129698341 | etot = -18.4967986834965 575000 ekin = 2.37668274547159 | erot = 2.79832262601946 | epot = -23.2697902014998 | etot = -18.0947848300088 576000 ekin = 2.17648663043414 | erot = 3.28534323951364 | epot = -23.3035961850707 | etot = -17.8417663151229 577000 ekin = 2.48653402473871 | erot = 2.29382004189646 | epot = -23.3348256872303 | etot = -18.5544716205951 578000 ekin = 2.63497646120015 | erot = 2.38541222697017 | epot = -23.3938829535157 | etot = -18.3734942653454 579000 ekin = 2.68807604490538 | erot = 1.70832449354964 | epot = -23.3711370904455 | etot = -18.9747365519905 580000 ekin = 2.35405412912148 | erot = 2.8553242408976 | epot = -23.3804498064804 | etot = -18.1710714364613 581000 ekin = 2.45622900796811 | erot = 2.60461398742566 | epot = -23.3507481421638 | etot = -18.28990514677 582000 ekin = 2.33821855888559 | erot = 3.20610340688907 | epot = -23.4193095100182 | etot = -17.8749875442436 583000 ekin = 1.96183085357235 | erot = 2.81826367270291 | epot = -23.5872275727996 | etot = -18.8071330465243 584000 ekin = 2.00096559581716 | erot = 1.71662185522173 | epot = -23.6766993596687 | etot = -19.9591119086298 585000 ekin = 2.2650842350347 | erot = 2.08204874292297 | epot = -23.7234738719865 | etot = -19.3763408940288 586000 ekin = 2.20207640113325 | erot = 1.96861811478536 | epot = -23.6859240119471 | etot = -19.5152294960285 587000 ekin = 3.67938790357027 | erot = 1.82484412869377 | epot = -23.6634672548209 | etot = -18.1592352225569 588000 ekin = 3.48089636122829 | erot = 2.30691916064612 | epot = -23.5643712718911 | etot = -17.7765557500167 589000 ekin = 2.63030533099327 | erot = 2.9702466869305 | epot = -23.3767694123201 | etot = -17.7762173943963 590000 ekin = 1.60813837628253 | erot = 2.03263132264272 | epot = -23.1946522249358 | etot = -19.5538825260106 591000 ekin = 1.81653381805571 | erot = 1.75591263591366 | epot = -23.1302877005862 | etot = -19.5578412466168 592000 ekin = 2.57247249135485 | erot = 2.59257155085885 | epot = -23.1533569826366 | etot = -17.9883129404229 593000 ekin = 2.43678836763256 | erot = 1.78797409267748 | epot = -23.1035527853187 | etot = -18.8787903250087 594000 ekin = 2.12126425466624 | erot = 2.16319102375819 | epot = -23.0537965790237 | etot = -18.7693413005993 595000 ekin = 2.61494655403376 | erot = 2.04015446622256 | epot = -23.041588630948 | etot = -18.3864876106917 596000 ekin = 2.58385979830463 | erot = 2.125984026295 | epot = -23.0987578414776 | etot = -18.388914016878 597000 ekin = 3.0356528884646 | erot = 3.13920569000609 | epot = -23.0959220060406 | etot = -16.92106342757 598000 ekin = 3.448018111133 | erot = 2.86438132305443 | epot = -23.1524961324829 | etot = -16.8400966982954 599000 ekin = 2.14568317629689 | erot = 3.49762367929462 | epot = -23.1236320419091 | etot = -17.4803251863176 600000 ekin = 2.20856388598401 | erot = 2.50873295237986 | epot = -23.1229244675557 | etot = -18.4056276291918 601000 ekin = 2.82305805419651 | erot = 2.82785171484619 | epot = -23.093817009667 | etot = -17.4429072406243 602000 ekin = 2.33756515640057 | erot = 2.3814563165261 | epot = -23.0592036595801 | etot = -18.3401821866535 603000 ekin = 1.93163217766375 | erot = 1.95544716703194 | epot = -22.941151667404 | etot = -19.0540723227083 604000 ekin = 2.67918576808855 | erot = 3.14415640026539 | epot = -22.9119901406973 | etot = -17.0886479723434 605000 ekin = 2.72017891571417 | erot = 2.06410352610178 | epot = -22.9250944568005 | etot = -18.1408120149845 606000 ekin = 2.99653903957879 | erot = 2.03201724640129 | epot = -22.8426486789921 | etot = -17.814092393012 607000 ekin = 2.88290327274547 | erot = 2.37629823895312 | epot = -22.8265624505584 | etot = -17.5673609388598 608000 ekin = 3.6564890765792 | erot = 2.46096427245297 | epot = -22.7637531347954 | etot = -16.6462997857633 609000 ekin = 2.67772613172483 | erot = 2.28052588350936 | epot = -22.784032519386 | etot = -17.8257805041518 610000 ekin = 2.96660977711584 | erot = 2.13935236193287 | epot = -22.7753012812081 | etot = -17.6693391421594 611000 ekin = 3.84936812341098 | erot = 2.13515328821562 | epot = -22.7555358965927 | etot = -16.7710144849661 612000 ekin = 2.85991416578252 | erot = 2.46799936153364 | epot = -22.6670923038619 | etot = -17.3391787765458 613000 ekin = 2.93458428860956 | erot = 2.15612272200133 | epot = -22.6620509726505 | etot = -17.5713439620396 614000 ekin = 2.80109550846435 | erot = 2.03413630963325 | epot = -22.735929073337 | etot = -17.9006972552394 615000 ekin = 2.29275572188425 | erot = 2.37295436060996 | epot = -22.8265717932651 | etot = -18.1608617107709 616000 ekin = 1.78880182339297 | erot = 2.46512387757483 | epot = -22.9181914142038 | etot = -18.664265713236 617000 ekin = 2.58548247747108 | erot = 2.53734413400793 | epot = -22.9371325341202 | etot = -17.8143059226412 618000 ekin = 2.31891017470357 | erot = 2.68587322473765 | epot = -22.8737927646705 | etot = -17.8690093652293 619000 ekin = 1.95260275466613 | erot = 2.00546202293513 | epot = -22.8346556656307 | etot = -18.8765908880295 620000 ekin = 2.9312355259843 | erot = 2.17154966265513 | epot = -22.9093263040915 | etot = -17.806541115452 621000 ekin = 2.92251791603671 | erot = 1.69365790820559 | epot = -22.9491849521548 | etot = -18.3330091279125 622000 ekin = 2.04583493083921 | erot = 2.52347309118728 | epot = -22.8885087146283 | etot = -18.3192006926018 623000 ekin = 1.97949309574552 | erot = 3.07796024634624 | epot = -22.899088756596 | etot = -17.8416354145043 624000 ekin = 2.09648243468335 | erot = 2.65430331108241 | epot = -22.914733999871 | etot = -18.1639482541052 625000 ekin = 2.53179488470072 | erot = 2.36095144458489 | epot = -22.9722766139489 | etot = -18.0795302846633 626000 ekin = 2.71471201325311 | erot = 2.038002303651 | epot = -23.0006194176227 | etot = -18.2479051007186 627000 ekin = 2.22374294193216 | erot = 2.35282114621755 | epot = -22.9588355159151 | etot = -18.3822714277654 628000 ekin = 2.28003968408293 | erot = 2.28859673286464 | epot = -22.8537881524811 | etot = -18.2851517355335 629000 ekin = 2.52123014813329 | erot = 1.89624895610832 | epot = -22.7908976494591 | etot = -18.3734185452175 630000 ekin = 3.09551469183927 | erot = 2.51634259883875 | epot = -22.7156574639271 | etot = -17.1038001732491 631000 ekin = 2.38491234780997 | erot = 3.31746706623938 | epot = -22.7274824388449 | etot = -17.0251030247955 632000 ekin = 2.58509546960735 | erot = 2.52764681234154 | epot = -22.6801845001954 | etot = -17.5674422182465 633000 ekin = 2.43450196234921 | erot = 1.9074646477535 | epot = -22.6545806388637 | etot = -18.312614028761 634000 ekin = 2.22577935817066 | erot = 2.00781737526926 | epot = -22.5723806994747 | etot = -18.3387839660348 635000 ekin = 2.21833116743445 | erot = 1.98256884900851 | epot = -22.5422908112103 | etot = -18.3413907947673 636000 ekin = 2.25207449335774 | erot = 2.77890466668274 | epot = -22.5736742647701 | etot = -17.5426951047296 637000 ekin = 1.94359576469155 | erot = 2.6121109986752 | epot = -22.6035657643129 | etot = -18.0478590009461 638000 ekin = 2.53947002676468 | erot = 3.14006412371943 | epot = -22.5826147275244 | etot = -16.9030805770402 639000 ekin = 2.37745481188141 | erot = 2.49540365345358 | epot = -22.5449630195302 | etot = -17.6721045541952 640000 ekin = 2.08212454926531 | erot = 2.21940536991445 | epot = -22.453303862966 | etot = -18.1517739437862 641000 ekin = 2.47971433110368 | erot = 3.55852071727848 | epot = -22.3500233136602 | etot = -16.3117882652781 642000 ekin = 3.38958957156561 | erot = 2.18184701440171 | epot = -22.2389727056174 | etot = -16.6675361196501 643000 ekin = 2.84881174665207 | erot = 2.413254877821 | epot = -22.1927147648616 | etot = -16.9306481403886 644000 ekin = 2.9788163296922 | erot = 1.93799042516405 | epot = -22.1764728944767 | etot = -17.2596661396204 645000 ekin = 4.12550859701587 | erot = 1.89960014649319 | epot = -22.1706973334318 | etot = -16.1455885899228 646000 ekin = 2.52696357860359 | erot = 2.00637360005821 | epot = -22.1102258356952 | etot = -17.5768886570333 647000 ekin = 2.55512268942677 | erot = 2.20922204555245 | epot = -22.1538572894812 | etot = -17.389512554502 648000 ekin = 3.02957533574521 | erot = 2.11325139659861 | epot = -22.1575349215939 | etot = -17.0147081892501 649000 ekin = 2.58453912449214 | erot = 3.20631221677863 | epot = -22.1339073532352 | etot = -16.3430560119644 650000 ekin = 3.77204744414227 | erot = 2.43066777037188 | epot = -22.0837500061792 | etot = -15.8810347916651 651000 ekin = 3.31369677202991 | erot = 2.36221103045568 | epot = -21.9243902112032 | etot = -16.2484824087176 652000 ekin = 2.49262898649827 | erot = 3.02155153905954 | epot = -21.7253342697997 | etot = -16.2111537442419 653000 ekin = 2.82559687485827 | erot = 2.53899564631137 | epot = -21.7211782659414 | etot = -16.3565857447718 654000 ekin = 2.35170683287638 | erot = 2.15925543988734 | epot = -21.9219546077978 | etot = -17.4109923350341 655000 ekin = 2.2746913368331 | erot = 2.12498780379593 | epot = -21.9020101665877 | etot = -17.5023310259586 656000 ekin = 2.33856358324454 | erot = 2.10525554685067 | epot = -21.9227166217961 | etot = -17.4788974917008 657000 ekin = 2.74434355807405 | erot = 2.19006149870653 | epot = -22.1368388094875 | etot = -17.2024337527069 658000 ekin = 3.04721032533817 | erot = 2.59752520159664 | epot = -22.2936626687419 | etot = -16.6489271418071 659000 ekin = 2.86427564828999 | erot = 3.42151988715138 | epot = -22.2986314842237 | etot = -16.0128359487823 660000 ekin = 2.92506899234012 | erot = 1.63381738879488 | epot = -22.3375917964994 | etot = -17.7787054153644 661000 ekin = 3.22051797741487 | erot = 1.86658559874782 | epot = -22.4692759662967 | etot = -17.382172390134 662000 ekin = 3.06008561550976 | erot = 2.20194497946945 | epot = -22.5616874184536 | etot = -17.2996568234744 663000 ekin = 1.91383924631387 | erot = 2.47155788641765 | epot = -22.6270449564058 | etot = -18.2416478236743 664000 ekin = 1.43175220258741 | erot = 1.36481827202384 | epot = -22.714938601816 | etot = -19.9183681272047 665000 ekin = 1.55751729325324 | erot = 2.30904543593978 | epot = -22.7903483651339 | etot = -18.9237856359409 666000 ekin = 2.44554812999981 | erot = 1.7728381640758 | epot = -22.9292683336281 | etot = -18.7108820395525 667000 ekin = 2.81292959120154 | erot = 2.33182461186713 | epot = -23.1152300896738 | etot = -17.9704758866051 668000 ekin = 2.71701517852366 | erot = 3.1927510370022 | epot = -23.1898047541379 | etot = -17.2800385386121 669000 ekin = 3.4211844979108 | erot = 2.4483988547294 | epot = -23.2367567149657 | etot = -17.3671733623255 670000 ekin = 2.540272537006 | erot = 1.98108817711494 | epot = -23.1773017073799 | etot = -18.655940993259 671000 ekin = 2.38054183576284 | erot = 2.98341127846263 | epot = -23.1403357669317 | etot = -17.7763826527062 672000 ekin = 3.02714775234025 | erot = 2.54429912094893 | epot = -23.1240813931427 | etot = -17.5526345198536 673000 ekin = 3.42342714962536 | erot = 2.36764796314287 | epot = -23.0365834633316 | etot = -17.2455083505634 674000 ekin = 3.1787369792725 | erot = 2.10003598211897 | epot = -22.9565366380298 | etot = -17.6777636766383 675000 ekin = 2.35379506516488 | erot = 1.53509045481238 | epot = -22.8504434741329 | etot = -18.9615579541557 676000 ekin = 2.44888744246419 | erot = 2.24653163842729 | epot = -22.7725645250621 | etot = -18.0771454441706 677000 ekin = 2.75831894151647 | erot = 1.93124166774781 | epot = -22.8527844251281 | etot = -18.1632238158638 678000 ekin = 2.86751481243524 | erot = 1.65310315497864 | epot = -22.8648869805436 | etot = -18.3442690131297 679000 ekin = 2.34238342331609 | erot = 2.69036620616395 | epot = -22.9330609670147 | etot = -17.9003113375347 680000 ekin = 2.47092831167294 | erot = 2.90821987338148 | epot = -22.9893989293305 | etot = -17.610250744276 681000 ekin = 1.90592213851373 | erot = 2.57738203916981 | epot = -22.9226803153478 | etot = -18.4393761376642 682000 ekin = 2.11776015116235 | erot = 2.69956516894844 | epot = -22.8385618600593 | etot = -18.0212365399485 683000 ekin = 2.36569744411279 | erot = 2.12377742206911 | epot = -22.7248964050232 | etot = -18.2354215388413 684000 ekin = 2.87481829504096 | erot = 2.65568540935019 | epot = -22.6557781340276 | etot = -17.1252744296364 685000 ekin = 3.04590812681261 | erot = 2.17384411148381 | epot = -22.6239841629455 | etot = -17.4042319246491 686000 ekin = 2.45732454887051 | erot = 2.42727693460545 | epot = -22.5554269158738 | etot = -17.6708254323979 687000 ekin = 2.74615797772517 | erot = 1.80419114366277 | epot = -22.4906419692597 | etot = -17.9402928478718 688000 ekin = 1.7920739822545 | erot = 2.04572898801195 | epot = -22.4080555397627 | etot = -18.5702525694962 689000 ekin = 2.87658871003945 | erot = 1.89509928788519 | epot = -22.4597913998897 | etot = -17.6881034019651 690000 ekin = 2.12362847773645 | erot = 2.42433705189552 | epot = -22.5737079170673 | etot = -18.0257423874353 691000 ekin = 2.15963929746743 | erot = 2.52975117929537 | epot = -22.5896382204305 | etot = -17.9002477436677 692000 ekin = 2.88714768351631 | erot = 2.65189982514091 | epot = -22.4796475018852 | etot = -16.9405999932279 693000 ekin = 2.30934205113368 | erot = 2.51896960835911 | epot = -22.3454093965687 | etot = -17.5170977370759 694000 ekin = 2.90083400146798 | erot = 2.34214046553658 | epot = -22.2620689836397 | etot = -17.0190945166351 695000 ekin = 2.9577943585455 | erot = 2.23887088042094 | epot = -22.303054593607 | etot = -17.1063893546405 696000 ekin = 2.65803880066321 | erot = 2.33953886943022 | epot = -22.3444459486844 | etot = -17.3468682785909 697000 ekin = 1.89104688866877 | erot = 1.78290264315477 | epot = -22.3519476787994 | etot = -18.6779981469758 698000 ekin = 2.22763370474282 | erot = 2.82521193129044 | epot = -22.374966668557 | etot = -17.3221210325237 699000 ekin = 2.35357258316915 | erot = 2.06864522211151 | epot = -22.302995332199 | etot = -17.8807775269184 700000 ekin = 2.58206368687336 | erot = 2.33093601350411 | epot = -22.2613878464485 | etot = -17.3483881460711 701000 ekin = 2.99704307093403 | erot = 1.89954183386767 | epot = -22.3232249760621 | etot = -17.4266400712604 702000 ekin = 2.67512006336489 | erot = 2.64729282748452 | epot = -22.3604874692709 | etot = -17.0380745784215 703000 ekin = 2.02348242287829 | erot = 2.03755058248806 | epot = -22.4348344343157 | etot = -18.3738014289493 704000 ekin = 1.59657624705204 | erot = 1.63613322855987 | epot = -22.4674717825454 | etot = -19.2347623069335 705000 ekin = 2.34019771505867 | erot = 1.91006554831154 | epot = -22.5441024225864 | etot = -18.2938391592161 706000 ekin = 2.47926998793354 | erot = 3.26999075651193 | epot = -22.5117539612542 | etot = -16.7624932168087 707000 ekin = 2.38604341038216 | erot = 2.41699636933021 | epot = -22.604009927914 | etot = -17.8009701482016 708000 ekin = 1.68115636633466 | erot = 2.34002138995268 | epot = -22.7466665621618 | etot = -18.7254888058744 709000 ekin = 1.80992626994918 | erot = 2.57911114058356 | epot = -23.0637398035031 | etot = -18.6747023929704 710000 ekin = 2.07665974484992 | erot = 1.83617776589231 | epot = -23.1977961917903 | etot = -19.2849586810481 711000 ekin = 1.95352231029107 | erot = 2.41454578486037 | epot = -23.2358193849337 | etot = -18.8677512897822 712000 ekin = 2.13370686414587 | erot = 1.78661700982467 | epot = -23.2645434465923 | etot = -19.3442195726217 713000 ekin = 2.90695161716251 | erot = 1.55091931636559 | epot = -23.1835772351912 | etot = -18.7257063016631 714000 ekin = 2.06629801094757 | erot = 1.86611085535956 | epot = -23.2239032864041 | etot = -19.2914944200969 715000 ekin = 2.52903922778277 | erot = 1.94261958015835 | epot = -23.1658397986034 | etot = -18.6941809906622 716000 ekin = 3.03498992772823 | erot = 2.21064066235538 | epot = -23.2216970852983 | etot = -17.9760664952147 717000 ekin = 3.07971375394894 | erot = 2.47094593918087 | epot = -23.3639588975855 | etot = -17.8132992044557 718000 ekin = 3.49703192209654 | erot = 2.27170758510088 | epot = -23.4199184473786 | etot = -17.6511789401811 719000 ekin = 4.06139770605771 | erot = 3.10418818480813 | epot = -23.4072026156126 | etot = -16.2416167247468 720000 ekin = 2.49828440590245 | erot = 1.90909738802778 | epot = -23.262316602338 | etot = -18.8549348084078 721000 ekin = 2.57931762358207 | erot = 1.98570897250437 | epot = -23.1440560046385 | etot = -18.579029408552 722000 ekin = 2.01081836336836 | erot = 2.2747167647488 | epot = -23.1040519922181 | etot = -18.8185168641009 723000 ekin = 2.44097316114449 | erot = 2.07630856281912 | epot = -23.1828606158314 | etot = -18.6655788918678 724000 ekin = 1.90797367222605 | erot = 1.93592443836535 | epot = -23.2376437089983 | etot = -19.3937455984069 725000 ekin = 2.19373210936071 | erot = 2.80513028222362 | epot = -23.2888134461385 | etot = -18.2899510545542 726000 ekin = 2.2764864004673 | erot = 2.54378150467671 | epot = -23.3354979947709 | etot = -18.5152300896268 727000 ekin = 1.72219216954142 | erot = 2.62563304726333 | epot = -23.3703740298761 | etot = -19.0225488130713 728000 ekin = 2.25087046178847 | erot = 3.59486012962608 | epot = -23.435416924773 | etot = -17.5896863333584 729000 ekin = 2.68839033328484 | erot = 1.72111131116557 | epot = -23.4784810452544 | etot = -19.0689794008039 730000 ekin = 2.5329756962683 | erot = 2.7666773813211 | epot = -23.4899025882625 | etot = -18.1902495106731 731000 ekin = 2.6760609901083 | erot = 2.04579712240261 | epot = -23.5241973416199 | etot = -18.802339229109 732000 ekin = 2.77848516459028 | erot = 1.88432734797838 | epot = -23.5774208145874 | etot = -18.9146083020187 733000 ekin = 2.18895381088671 | erot = 2.63471719118119 | epot = -23.6107634586383 | etot = -18.7870924565704 734000 ekin = 1.69467760927658 | erot = 2.30338410687055 | epot = -23.5936446347431 | etot = -19.595582918596 735000 ekin = 2.17749689272956 | erot = 2.71618098412724 | epot = -23.5330417303215 | etot = -18.6393638534647 736000 ekin = 2.29375858428166 | erot = 1.1740900723812 | epot = -23.503450790287 | etot = -20.0356021336242 737000 ekin = 2.20827752624533 | erot = 3.11531250945766 | epot = -23.4552023795231 | etot = -18.1316123438201 738000 ekin = 1.72303720787712 | erot = 2.28747842674015 | epot = -23.3309270174989 | etot = -19.3204113828816 739000 ekin = 1.39492824364512 | erot = 2.17488386602882 | epot = -23.28548996576 | etot = -19.7156778560861 740000 ekin = 1.90426261774289 | erot = 2.27825159935278 | epot = -23.2514184467463 | etot = -19.0689042296506 741000 ekin = 2.02024508457136 | erot = 2.72073546284876 | epot = -23.1876217096301 | etot = -18.4466411622099 742000 ekin = 1.97487019042321 | erot = 1.87541960482772 | epot = -23.0929182320365 | etot = -19.2426284367856 743000 ekin = 1.96486238454688 | erot = 2.76982785281128 | epot = -22.9318899502109 | etot = -18.1971997128528 744000 ekin = 2.04909521933131 | erot = 2.34373814592941 | epot = -22.8510525613065 | etot = -18.4582191960458 745000 ekin = 1.66771130319646 | erot = 1.87270341329448 | epot = -22.7977076876185 | etot = -19.2572929711276 746000 ekin = 2.11650515037838 | erot = 2.03542197982564 | epot = -22.7785820280378 | etot = -18.6266548978338 747000 ekin = 3.07964448387158 | erot = 1.66910106460583 | epot = -22.8037757029139 | etot = -18.0550301544365 748000 ekin = 3.03811477337698 | erot = 1.85631102018694 | epot = -22.8436239146773 | etot = -17.9491981211133 749000 ekin = 2.53753852426481 | erot = 2.01199117356573 | epot = -22.860297041716 | etot = -18.3107673438855 750000 ekin = 2.77210902960465 | erot = 2.32628560304478 | epot = -22.9528220918576 | etot = -17.8544274592082 751000 ekin = 2.52040431872467 | erot = 2.34903725042469 | epot = -23.0127359055533 | etot = -18.1432943364039 752000 ekin = 2.46408285580806 | erot = 1.68868786663082 | epot = -22.9901282704654 | etot = -18.8373575480265 753000 ekin = 2.47364326188914 | erot = 1.55776271670366 | epot = -23.1135680684223 | etot = -19.0821620898295 754000 ekin = 2.5278916038673 | erot = 2.29496804643662 | epot = -23.2403939606523 | etot = -18.4175343103483 755000 ekin = 1.52934303772527 | erot = 2.21322404979637 | epot = -23.262110017443 | etot = -19.5195429299214 756000 ekin = 2.10423967353423 | erot = 2.40303050505255 | epot = -23.1685739957517 | etot = -18.6613038171649 757000 ekin = 2.92559629660516 | erot = 2.0691293568206 | epot = -23.1502917576405 | etot = -18.1555661042147 758000 ekin = 2.37300490719645 | erot = 2.51363215153151 | epot = -23.0495756460038 | etot = -18.1629385872758 759000 ekin = 2.6014595730178 | erot = 2.39657042348208 | epot = -22.9025259489071 | etot = -17.9044959524072 760000 ekin = 3.23086874355225 | erot = 2.77072134903012 | epot = -22.8089299952235 | etot = -16.8073399026412 761000 ekin = 3.41475369307092 | erot = 1.70180532416599 | epot = -22.7404708369396 | etot = -17.6239118197027 762000 ekin = 3.40874473404401 | erot = 2.52147443954634 | epot = -22.5276669204419 | etot = -16.5974477468515 763000 ekin = 2.64281892112082 | erot = 1.82464895439093 | epot = -22.3890167593186 | etot = -17.9215488838069 764000 ekin = 2.38098664175603 | erot = 2.71455563654527 | epot = -22.2309521785191 | etot = -17.1354099002178 765000 ekin = 2.24221473762586 | erot = 1.94826539133556 | epot = -22.122583392123 | etot = -17.9321032631616 766000 ekin = 2.50645584526003 | erot = 1.96129579948818 | epot = -21.9857907119498 | etot = -17.5180390672015 767000 ekin = 2.34028568638226 | erot = 2.64592471376141 | epot = -21.9051815399867 | etot = -16.918971139843 768000 ekin = 1.86752761821211 | erot = 2.06138447840236 | epot = -21.8874171216963 | etot = -17.9585050250818 769000 ekin = 3.03590459157853 | erot = 2.66440802561784 | epot = -21.8247140853503 | etot = -16.124401468154 770000 ekin = 2.42567220683552 | erot = 1.97830158892933 | epot = -21.8110526122117 | etot = -17.4070788164468 771000 ekin = 2.20056711884501 | erot = 2.53255190976195 | epot = -21.7341162461991 | etot = -17.0009972175921 772000 ekin = 2.75016173617492 | erot = 1.98403019503999 | epot = -21.8164316952287 | etot = -17.0822397640138 773000 ekin = 2.14723076845117 | erot = 2.41512334908793 | epot = -21.9576017041203 | etot = -17.3952475865812 774000 ekin = 2.20536023895281 | erot = 1.98379412617599 | epot = -22.043759647449 | etot = -17.8546052823202 775000 ekin = 2.53158393271132 | erot = 2.8225938280108 | epot = -22.2469056379858 | etot = -16.8927278772637 776000 ekin = 3.15988726149912 | erot = 2.46223044860468 | epot = -22.4204382258798 | etot = -16.798320515776 777000 ekin = 1.91542872566335 | erot = 1.75408058586262 | epot = -22.4517075164596 | etot = -18.7821982049336 778000 ekin = 2.94665474162607 | erot = 2.31805831302194 | epot = -22.4632153304498 | etot = -17.1985022758018 779000 ekin = 3.10970934270731 | erot = 2.04446179405629 | epot = -22.4851490287702 | etot = -17.3309778920066 780000 ekin = 2.85215832341045 | erot = 3.13312086675091 | epot = -22.4501531708741 | etot = -16.4648739807127 781000 ekin = 2.36733074493229 | erot = 3.56399648845806 | epot = -22.4171363625471 | etot = -16.4858091291567 782000 ekin = 2.32796510372074 | erot = 2.86343667143255 | epot = -22.3438054250098 | etot = -17.1524036498565 783000 ekin = 1.86439500745061 | erot = 3.05233385447291 | epot = -22.2079509833896 | etot = -17.2912221214661 784000 ekin = 2.05476588420882 | erot = 2.29789997988689 | epot = -22.1006364427793 | etot = -17.7479705786836 785000 ekin = 2.03879516593738 | erot = 2.15052527915338 | epot = -22.0056061371158 | etot = -17.816285692025 786000 ekin = 2.3752160296601 | erot = 2.32156698168742 | epot = -21.9727988200248 | etot = -17.2760158086773 787000 ekin = 2.76686314352376 | erot = 2.23625261993099 | epot = -21.8969600931556 | etot = -16.8938443297008 788000 ekin = 2.13318993659091 | erot = 2.25162748275281 | epot = -21.8604178455632 | etot = -17.4756004262194 789000 ekin = 1.98216852118508 | erot = 1.98058785261598 | epot = -21.844134033761 | etot = -17.8813776599599 790000 ekin = 1.67847851427146 | erot = 1.42560334440858 | epot = -21.941301490604 | etot = -18.837219631924 791000 ekin = 2.12689982203095 | erot = 2.53200907087448 | epot = -22.0864434478656 | etot = -17.4275345549602 792000 ekin = 1.72797703494859 | erot = 2.22448376175168 | epot = -22.1854190028922 | etot = -18.2329582061919 793000 ekin = 3.18409314211953 | erot = 1.94056710411296 | epot = -22.3760603901177 | etot = -17.2514001438852 794000 ekin = 2.49071782059139 | erot = 3.01186430180266 | epot = -22.4315505782774 | etot = -16.9289684558833 795000 ekin = 2.89844296027926 | erot = 3.07659510288655 | epot = -22.5164404652995 | etot = -16.5414024021337 796000 ekin = 2.32845268798927 | erot = 1.62708270564126 | epot = -22.5660647482766 | etot = -18.6105293546461 797000 ekin = 2.20766900620157 | erot = 3.6597733457204 | epot = -22.5351911425215 | etot = -16.6677487905995 798000 ekin = 2.12139450500735 | erot = 2.94419809776829 | epot = -22.53586560158 | etot = -17.4702729988044 799000 ekin = 2.48452434226029 | erot = 2.7415786036137 | epot = -22.4941328101442 | etot = -17.2680298642702 800000 ekin = 2.17521613585505 | erot = 2.96480330538541 | epot = -22.3818079549674 | etot = -17.2417885137269 801000 ekin = 2.54690065539559 | erot = 2.74966931670846 | epot = -22.3008594124712 | etot = -17.0042894403671 802000 ekin = 3.02823775407486 | erot = 2.8915936784506 | epot = -22.2024149184001 | etot = -16.2825834858746 803000 ekin = 2.21042161290743 | erot = 2.51594019231142 | epot = -22.1069208353333 | etot = -17.3805590301145 804000 ekin = 2.91061289296152 | erot = 1.5830418961718 | epot = -22.0839512655924 | etot = -17.5902964764591 805000 ekin = 2.67762522194669 | erot = 3.06970455948968 | epot = -22.0793101970619 | etot = -16.3319804156255 806000 ekin = 2.75979804034939 | erot = 2.2176860954027 | epot = -22.0549669082474 | etot = -17.0774827724953 807000 ekin = 2.11041519443391 | erot = 2.83915265443807 | epot = -22.1073292774231 | etot = -17.1577614285511 808000 ekin = 1.84392510139081 | erot = 2.29797054411878 | epot = -22.0753255923415 | etot = -17.9334299468319 809000 ekin = 1.93171652686567 | erot = 1.94021167949754 | epot = -22.0668297694372 | etot = -18.194901563074 810000 ekin = 1.97774334424761 | erot = 2.6472977913531 | epot = -22.1020544833021 | etot = -17.4770133477014 811000 ekin = 2.2417092413671 | erot = 1.75505259459069 | epot = -22.1062654329495 | etot = -18.1095035969917 812000 ekin = 2.49053159164605 | erot = 2.33986799245713 | epot = -22.124141511127 | etot = -17.2937419270238 813000 ekin = 3.01755249739549 | erot = 2.24004680047387 | epot = -22.1167722656682 | etot = -16.8591729677989 814000 ekin = 2.86045886242639 | erot = 2.24119269343823 | epot = -22.1084535534804 | etot = -17.0068019976158 815000 ekin = 2.57503557502156 | erot = 2.76212054641368 | epot = -21.9950519676046 | etot = -16.6578958461694 816000 ekin = 2.19961906931023 | erot = 2.59194277056134 | epot = -22.0843443380244 | etot = -17.2927824981528 817000 ekin = 1.75062364873707 | erot = 2.66165019507354 | epot = -22.3739862599355 | etot = -17.9617124161249 818000 ekin = 2.24809257416679 | erot = 2.59026399650675 | epot = -22.5610524731389 | etot = -17.7226959024654 819000 ekin = 2.12537334404071 | erot = 2.59618311382673 | epot = -22.5606510650104 | etot = -17.839094607143 820000 ekin = 1.93414650390356 | erot = 2.29085663493509 | epot = -22.4839314706954 | etot = -18.2589283318568 821000 ekin = 2.11382182469737 | erot = 2.38685226676536 | epot = -22.47627897247 | etot = -17.9756048810073 822000 ekin = 2.2613431095799 | erot = 2.12056938305333 | epot = -22.370909843474 | etot = -17.9889973508408 823000 ekin = 2.31560863750917 | erot = 2.60350436456086 | epot = -22.4988996092736 | etot = -17.5797866072036 824000 ekin = 1.73697879038959 | erot = 1.5185057021212 | epot = -22.6200401147494 | etot = -19.3645556222386 825000 ekin = 1.63614248894086 | erot = 1.97731468932685 | epot = -22.6198150724223 | etot = -19.0063578941546 826000 ekin = 2.00841233147246 | erot = 2.17850248200248 | epot = -22.5466518143203 | etot = -18.3597370008454 827000 ekin = 2.18457105279113 | erot = 2.44711764942285 | epot = -22.4005870169979 | etot = -17.7688983147839 828000 ekin = 1.91039404464085 | erot = 2.73449242191012 | epot = -22.3948651441296 | etot = -17.7499786775786 829000 ekin = 2.07228257188588 | erot = 2.97134747466499 | epot = -22.4347910090961 | etot = -17.3911609625452 830000 ekin = 1.99293621346915 | erot = 2.15765133255911 | epot = -22.4843800017124 | etot = -18.3337924556842 831000 ekin = 2.33241187954984 | erot = 2.37634533076884 | epot = -22.5757045912718 | etot = -17.8669473809531 832000 ekin = 2.02856108052035 | erot = 1.94729581180225 | epot = -22.6670251626246 | etot = -18.691168270302 833000 ekin = 2.28623411522758 | erot = 2.15108044390973 | epot = -22.7566850878713 | etot = -18.319370528734 834000 ekin = 2.12105013529711 | erot = 1.5116778668129 | epot = -22.7735851481702 | etot = -19.1408571460602 835000 ekin = 2.88531776933573 | erot = 2.74027641398136 | epot = -22.8585330533172 | etot = -17.2329388700001 836000 ekin = 3.32070208623905 | erot = 2.42231134749978 | epot = -22.8959107751695 | etot = -17.1528973414306 837000 ekin = 2.74149226799164 | erot = 2.32127198719276 | epot = -22.8906677110002 | etot = -17.8279034558158 838000 ekin = 3.13302338440878 | erot = 3.19829232559053 | epot = -22.9166668544453 | etot = -16.585351144446 839000 ekin = 2.73522885875602 | erot = 2.61100294075548 | epot = -22.8499426413711 | etot = -17.5037108418596 840000 ekin = 2.97139629828009 | erot = 1.43157972743722 | epot = -22.7763904271576 | etot = -18.3734144014403 841000 ekin = 2.9571795545775 | erot = 2.67280681737836 | epot = -22.7408850128302 | etot = -17.1108986408743 842000 ekin = 2.17222575948606 | erot = 2.30478646820068 | epot = -22.7382440804492 | etot = -18.2612318527624 843000 ekin = 2.83292824269634 | erot = 2.04165126380544 | epot = -22.7426687858571 | etot = -17.8680892793554 844000 ekin = 2.95938970875204 | erot = 1.50198210425589 | epot = -22.783719790782 | etot = -18.3223479777741 845000 ekin = 3.16076837184522 | erot = 2.28216144351779 | epot = -22.7913524647186 | etot = -17.3484226493555 846000 ekin = 3.3398977708405 | erot = 2.53602189023877 | epot = -22.7943227793905 | etot = -16.9184031183113 847000 ekin = 2.14145435242079 | erot = 2.75036267291773 | epot = -22.7255800042885 | etot = -17.83376297895 848000 ekin = 2.48912550447967 | erot = 2.81875176956459 | epot = -22.5834297802211 | etot = -17.2755525061768 849000 ekin = 1.98023552181666 | erot = 2.5692134285068 | epot = -22.4587431120173 | etot = -17.9092941616939 850000 ekin = 2.0475383789703 | erot = 1.80627608629883 | epot = -22.442868440532 | etot = -18.5890539752628 851000 ekin = 2.09704360250612 | erot = 1.85768640504848 | epot = -22.4344168330881 | etot = -18.4796868255335 852000 ekin = 1.70813487206096 | erot = 1.42387059402563 | epot = -22.3764553852037 | etot = -19.2444499191171 853000 ekin = 2.00140314580349 | erot = 3.04689599134399 | epot = -22.4103147041128 | etot = -17.3620155669653 854000 ekin = 3.02149896921022 | erot = 2.22990677084323 | epot = -22.4965128093929 | etot = -17.2451070693394 855000 ekin = 2.19607047478225 | erot = 2.83672007906388 | epot = -22.5083573431917 | etot = -17.4755667893456 856000 ekin = 2.44947669543341 | erot = 1.52884872890501 | epot = -22.4898047833717 | etot = -18.5114793590332 857000 ekin = 2.53345481305323 | erot = 2.80399799726174 | epot = -22.39864736443 | etot = -17.061194554115 858000 ekin = 2.20266598505728 | erot = 2.82477658278041 | epot = -22.322749893257 | etot = -17.2953073254193 859000 ekin = 2.30655855498922 | erot = 2.31428920065484 | epot = -22.299458676259 | etot = -17.6786109206149 860000 ekin = 1.99697183524065 | erot = 1.95028062775308 | epot = -22.3156691349687 | etot = -18.3684166719749 861000 ekin = 2.69687116915107 | erot = 2.24433771449493 | epot = -22.3086232893581 | etot = -17.3674144057121 862000 ekin = 2.86022987586877 | erot = 2.41684736135787 | epot = -22.2874375572893 | etot = -17.0103603200626 863000 ekin = 2.60871204568914 | erot = 3.3557366458487 | epot = -22.2313024399491 | etot = -16.2668537484113 864000 ekin = 2.90978326967391 | erot = 2.29745178043259 | epot = -22.1985713670251 | etot = -16.9913363169186 865000 ekin = 1.92892881804686 | erot = 2.15731715168145 | epot = -22.0984656787339 | etot = -18.0122197090056 866000 ekin = 1.96990768776308 | erot = 1.64764578107637 | epot = -21.9980087709689 | etot = -18.3804553021294 867000 ekin = 1.75218832670564 | erot = 3.37220276943672 | epot = -21.9060579112704 | etot = -16.781666815128 868000 ekin = 1.82818126605702 | erot = 2.79449094294287 | epot = -21.9401796601767 | etot = -17.3175074511768 869000 ekin = 2.38095838431442 | erot = 2.38587739965205 | epot = -22.0329803939138 | etot = -17.2661446099473 870000 ekin = 1.91334960398162 | erot = 3.22058637313173 | epot = -22.0372634175766 | etot = -16.9033274404632 871000 ekin = 3.11762256076551 | erot = 2.95337521110721 | epot = -21.9585521021423 | etot = -15.8875543302696 872000 ekin = 2.97995457097216 | erot = 1.38589789821627 | epot = -21.8388140547637 | etot = -17.4729615855753 873000 ekin = 2.75063242740213 | erot = 2.24384409185972 | epot = -21.7621446383558 | etot = -16.767668119094 874000 ekin = 2.42548187796032 | erot = 2.11160399589529 | epot = -21.6726796153781 | etot = -17.1355937415225 875000 ekin = 2.99029080863986 | erot = 2.74119845235593 | epot = -21.6681717382462 | etot = -15.9366824772504 876000 ekin = 2.13275197859305 | erot = 2.233203194222 | epot = -21.6687594523732 | etot = -17.3028042795581 877000 ekin = 1.83070162423874 | erot = 1.6010526911626 | epot = -21.6263742280813 | etot = -18.19461991268 878000 ekin = 2.01997494895548 | erot = 2.72070409004295 | epot = -21.632105565574 | etot = -16.8914265265756 879000 ekin = 1.43444833027133 | erot = 2.17422677437648 | epot = -21.5501867528963 | etot = -17.9415116482485 880000 ekin = 2.09181862571921 | erot = 2.57771231025419 | epot = -21.4847603093162 | etot = -16.8152293733428 881000 ekin = 1.54081572899847 | erot = 1.98591498012594 | epot = -21.5197472943257 | etot = -17.9930165852013 882000 ekin = 2.2061903789583 | erot = 2.64808794630213 | epot = -21.6149395754995 | etot = -16.760661250239 883000 ekin = 2.22398786469444 | erot = 2.23146516226547 | epot = -21.6814015671086 | etot = -17.2259485401487 884000 ekin = 2.78668802039765 | erot = 2.10130089852047 | epot = -21.7272273228039 | etot = -16.8392384038858 885000 ekin = 1.92361997638943 | erot = 1.77572378933155 | epot = -21.7696517903878 | etot = -18.0703080246668 886000 ekin = 1.99836032534883 | erot = 3.11596676947403 | epot = -21.7879382713548 | etot = -16.673611176532 887000 ekin = 1.98879909318866 | erot = 2.81589132946027 | epot = -21.7923091863043 | etot = -16.9876187636554 888000 ekin = 1.92041141945741 | erot = 2.3252911526479 | epot = -21.8607011941373 | etot = -17.614998622032 889000 ekin = 1.8806357075667 | erot = 2.46119753007268 | epot = -21.9506056361693 | etot = -17.6087723985299 890000 ekin = 1.86005551534237 | erot = 2.25705356539098 | epot = -22.0523870894554 | etot = -17.9352780087221 891000 ekin = 2.60384568426052 | erot = 2.35330960558484 | epot = -22.1900620535717 | etot = -17.2329067637263 892000 ekin = 2.68682478776143 | erot = 2.69192226449536 | epot = -22.2913421142228 | etot = -16.9125950619661 893000 ekin = 2.17360632388892 | erot = 2.98553431183659 | epot = -22.2913111245685 | etot = -17.132170488843 894000 ekin = 2.52600330506545 | erot = 2.45861329518365 | epot = -22.2813523194117 | etot = -17.2967357191626 895000 ekin = 2.51964265942842 | erot = 2.458508768977 | epot = -22.3090530666537 | etot = -17.3309016382482 896000 ekin = 1.83970949418621 | erot = 2.7876698428861 | epot = -22.2816769795447 | etot = -17.6542976424724 897000 ekin = 2.36177466310812 | erot = 2.0208895092276 | epot = -22.2244555724411 | etot = -17.8417914001054 898000 ekin = 2.11475930620727 | erot = 1.90142689771282 | epot = -22.1399515435435 | etot = -18.1237653396234 899000 ekin = 2.62628238826603 | erot = 2.33607509693707 | epot = -22.040854543184 | etot = -17.0784970579809 900000 ekin = 2.1134311489616 | erot = 2.28923041198217 | epot = -22.042922147544 | etot = -17.6402605866003 901000 ekin = 1.9156742929676 | erot = 1.81441237665855 | epot = -22.0776682049659 | etot = -18.3475815353397 902000 ekin = 2.56902181313363 | erot = 2.49856756454338 | epot = -22.0065137105888 | etot = -16.9389243329118 903000 ekin = 1.85774740371253 | erot = 2.17490444163848 | epot = -21.9440961512363 | etot = -17.9114443058853 904000 ekin = 1.86493397406833 | erot = 2.32873873815716 | epot = -21.8931358584844 | etot = -17.6994631462589 905000 ekin = 2.31979070947169 | erot = 2.14360558294755 | epot = -21.824385320242 | etot = -17.3609890278228 906000 ekin = 2.49844805906095 | erot = 2.24842339845928 | epot = -21.8343155675942 | etot = -17.087444110074 907000 ekin = 4.2050069684007 | erot = 2.50213003512293 | epot = -21.926981437738 | etot = -15.2198444342144 908000 ekin = 3.27384188266606 | erot = 2.113986364986 | epot = -22.0851390841283 | etot = -16.6973108364762 909000 ekin = 2.63126156907554 | erot = 1.92589592890071 | epot = -22.2067426627273 | etot = -17.649585164751 910000 ekin = 2.59247391196527 | erot = 2.91530974700789 | epot = -22.3083595488238 | etot = -16.8005758898507 911000 ekin = 2.58542931349158 | erot = 4.35273181589072 | epot = -22.3703725466068 | etot = -15.4322114172245 912000 ekin = 3.05788115941417 | erot = 3.70629270837706 | epot = -22.3924331468687 | etot = -15.6282592790774 913000 ekin = 2.82179099955174 | erot = 2.17271040546975 | epot = -22.3592523787226 | etot = -17.3647509737011 914000 ekin = 2.15502438011904 | erot = 1.21668409626845 | epot = -22.2678100512732 | etot = -18.8961015748857 915000 ekin = 1.59606663662058 | erot = 2.96270026674799 | epot = -22.1740650061606 | etot = -17.615298102792 916000 ekin = 2.59113116114426 | erot = 3.74925276784446 | epot = -22.2376802645764 | etot = -15.8972963355877 917000 ekin = 3.04931771481537 | erot = 2.87183708314021 | epot = -22.2631766381559 | etot = -16.3420218402004 918000 ekin = 2.92188996322642 | erot = 2.63336986904281 | epot = -22.2586011448583 | etot = -16.7033413125891 919000 ekin = 3.21078589975638 | erot = 2.75946192406924 | epot = -22.2354679015341 | etot = -16.2652200777085 920000 ekin = 2.28588196467068 | erot = 2.37332214874002 | epot = -22.2033589800159 | etot = -17.5441548666052 921000 ekin = 2.38962275209347 | erot = 2.43661594631483 | epot = -22.1850468087942 | etot = -17.3588081103859 922000 ekin = 2.30444121290069 | erot = 2.41446680487179 | epot = -22.1364838134968 | etot = -17.4175757957243 923000 ekin = 2.49328668364371 | erot = 2.66692739305866 | epot = -22.1214525565084 | etot = -16.961238479806 924000 ekin = 1.53749552443357 | erot = 2.96826070169594 | epot = -22.0894201538095 | etot = -17.58366392768 925000 ekin = 1.85840160112661 | erot = 1.96300614534087 | epot = -22.0261080308484 | etot = -18.2047002843809 926000 ekin = 1.36444139420093 | erot = 2.1171911056521 | epot = -22.0105169062661 | etot = -18.5288844064131 927000 ekin = 2.55080456695379 | erot = 2.08771192494034 | epot = -22.0296775970306 | etot = -17.3911611051365 928000 ekin = 2.08687563155734 | erot = 2.73937352627042 | epot = -22.0655254209395 | etot = -17.2392762631117 929000 ekin = 1.85842465674464 | erot = 1.85229951899858 | epot = -22.161879510768 | etot = -18.4511553350248 930000 ekin = 1.98312460976539 | erot = 2.1107410982594 | epot = -22.14836282055 | etot = -18.0544971125252 931000 ekin = 2.44403538776918 | erot = 1.87099700190232 | epot = -22.0455015122594 | etot = -17.7304691225879 932000 ekin = 2.7450847259232 | erot = 2.34428750425033 | epot = -22.0610452671158 | etot = -16.9716730369423 933000 ekin = 3.03611053551161 | erot = 2.51768120120295 | epot = -21.9625013660046 | etot = -16.4087096292901 934000 ekin = 2.94656859108538 | erot = 2.48807299457996 | epot = -21.861427363924 | etot = -16.4267857782587 935000 ekin = 2.79276097099932 | erot = 2.14683659927043 | epot = -21.8273092000012 | etot = -16.8877116297315 936000 ekin = 2.97178317336133 | erot = 2.07585468409967 | epot = -21.8285263420326 | etot = -16.7808884845716 937000 ekin = 3.04678623330025 | erot = 2.3469475727902 | epot = -21.7540111620946 | etot = -16.3602773560041 938000 ekin = 2.98751343731959 | erot = 2.36094469095133 | epot = -21.6698990656412 | etot = -16.3214409373703 939000 ekin = 2.58148991378899 | erot = 2.28540307033942 | epot = -21.641624391377 | etot = -16.7747314072486 940000 ekin = 2.64449140269543 | erot = 2.76444805229845 | epot = -21.5519193090555 | etot = -16.1429798540616 941000 ekin = 2.27119597888968 | erot = 2.6047011226429 | epot = -21.4613787017959 | etot = -16.5854816002633 942000 ekin = 1.87372343217533 | erot = 2.80846718394805 | epot = -21.3627475231486 | etot = -16.6805569070252 943000 ekin = 2.47144243861285 | erot = 2.33780411758964 | epot = -21.3635196463293 | etot = -16.5542730901269 944000 ekin = 2.13395812695593 | erot = 1.92152946754219 | epot = -21.3250397924826 | etot = -17.2695521979844 945000 ekin = 2.55906013749132 | erot = 2.2064112111687 | epot = -21.3688330068161 | etot = -16.6033616581561 946000 ekin = 2.36057360323902 | erot = 2.87561909021941 | epot = -21.3642087487724 | etot = -16.128016055314 947000 ekin = 2.0664007802554 | erot = 1.8712733843037 | epot = -21.3615863875836 | etot = -17.4239122230245 948000 ekin = 1.84827298766581 | erot = 1.37746869479931 | epot = -21.4042186851624 | etot = -18.1784770026972 949000 ekin = 1.76268582715986 | erot = 2.31704980534492 | epot = -21.4240851264671 | etot = -17.3443494939624 950000 ekin = 1.71596526195605 | erot = 2.24238613701562 | epot = -21.4136184248624 | etot = -17.4552670258908 951000 ekin = 1.97739431794919 | erot = 2.32356723589743 | epot = -21.4746626443703 | etot = -17.1737010905236 952000 ekin = 2.93969915889367 | erot = 2.72641565709973 | epot = -21.5183559681327 | etot = -15.8522411521393 953000 ekin = 2.94576770934606 | erot = 2.38856498634115 | epot = -21.5141407104899 | etot = -16.1798080148027 954000 ekin = 3.09120782928501 | erot = 1.98547863545544 | epot = -21.4220978424351 | etot = -16.3454113776947 955000 ekin = 3.57635302907509 | erot = 2.07344226252239 | epot = -21.3055276294275 | etot = -15.65573233783 956000 ekin = 2.96199697760255 | erot = 3.68176573533001 | epot = -21.1569123839441 | etot = -14.5131496710115 957000 ekin = 2.99343140156395 | erot = 2.6641673976979 | epot = -20.9767503534011 | etot = -15.3191515541393 958000 ekin = 2.66519710291016 | erot = 2.94296730915348 | epot = -20.778322783175 | etot = -15.1701583711114 959000 ekin = 1.92859078964251 | erot = 2.44737003089627 | epot = -20.7022563699757 | etot = -16.3262955494369 960000 ekin = 1.49451727360012 | erot = 3.13583888779427 | epot = -20.7118848436939 | etot = -16.0815286822995 961000 ekin = 1.95030797402212 | erot = 2.08601754519332 | epot = -20.7116280307748 | etot = -16.6753025115593 962000 ekin = 2.02519672504697 | erot = 1.8993614904036 | epot = -20.7772856698007 | etot = -16.8527274543501 963000 ekin = 1.81866098250674 | erot = 2.47413067985077 | epot = -20.8446590259958 | etot = -16.5518673636383 964000 ekin = 2.82274927013719 | erot = 2.43518028535965 | epot = -20.9038261011269 | etot = -15.64589654563 965000 ekin = 2.55107687208175 | erot = 2.29878175210651 | epot = -20.9717669792334 | etot = -16.1219083550452 966000 ekin = 2.1200913755337 | erot = 2.2846988725502 | epot = -21.0606259488472 | etot = -16.6558357007633 967000 ekin = 1.58229605946639 | erot = 3.55757301639252 | epot = -21.1224849810159 | etot = -15.982615905157 968000 ekin = 1.95011274740584 | erot = 2.3752003899703 | epot = -21.1147445818894 | etot = -16.7894314445132 969000 ekin = 2.19259033480515 | erot = 2.45911844664679 | epot = -21.0841141670188 | etot = -16.4324053855669 970000 ekin = 1.87048608890169 | erot = 2.95646346755995 | epot = -21.0142741201673 | etot = -16.1873245637056 971000 ekin = 1.950153162929 | erot = 3.0717285905854 | epot = -20.9854323440231 | etot = -15.9635505905087 972000 ekin = 1.93197938125398 | erot = 2.56232300543577 | epot = -20.9700672251306 | etot = -16.4757648384409 973000 ekin = 2.21536036218028 | erot = 2.92680374210101 | epot = -20.9735070987956 | etot = -15.8313429945143 974000 ekin = 2.53787477442507 | erot = 2.68950390909793 | epot = -20.9249780227203 | etot = -15.6975993391973 975000 ekin = 3.3832404833891 | erot = 2.33888514036507 | epot = -20.8975294326534 | etot = -15.1754038088992 976000 ekin = 2.84644457799265 | erot = 3.11578234174529 | epot = -20.8919958508098 | etot = -14.9297689310719 977000 ekin = 2.71728271399263 | erot = 2.50842582300821 | epot = -20.8689034899506 | etot = -15.6431949529497 978000 ekin = 1.79447160570111 | erot = 2.0736426807417 | epot = -20.8420102217514 | etot = -16.9738959353086 979000 ekin = 1.87121723303036 | erot = 2.21930404593537 | epot = -20.7748213462523 | etot = -16.6843000672865 980000 ekin = 1.92329753072694 | erot = 1.58075512357095 | epot = -20.7449893755876 | etot = -17.2409367212897 981000 ekin = 1.54378956643562 | erot = 2.05667260838343 | epot = -20.8055475552994 | etot = -17.2050853804803 982000 ekin = 1.84106018589786 | erot = 1.96434982363189 | epot = -20.9115392638984 | etot = -17.1061292543687 983000 ekin = 2.72419781781661 | erot = 1.79041192395563 | epot = -20.935370561762 | etot = -16.4207608199898 984000 ekin = 3.62592878226169 | erot = 2.63360520982709 | epot = -21.0391300854773 | etot = -14.7795960933885 985000 ekin = 2.94852029277516 | erot = 2.17123324675229 | epot = -21.210668025134 | etot = -16.0909144856065 986000 ekin = 2.87308205004233 | erot = 2.17802315487852 | epot = -21.3375937115616 | etot = -16.2864885066408 987000 ekin = 3.37012638403781 | erot = 2.51985184465596 | epot = -21.4043627880157 | etot = -15.514384559322 988000 ekin = 3.46870329025365 | erot = 3.24288958557111 | epot = -21.4574256625201 | etot = -14.7458327866953 989000 ekin = 2.84167714920458 | erot = 2.20794124486355 | epot = -21.6063889534189 | etot = -16.5567705593508 990000 ekin = 2.79616762915596 | erot = 1.83962543905575 | epot = -21.6049428673847 | etot = -16.969149799173 991000 ekin = 3.12376374867622 | erot = 3.19217780569165 | epot = -21.5124272449002 | etot = -15.1964856905324 992000 ekin = 3.28266282243327 | erot = 2.63435990952508 | epot = -21.3973672594977 | etot = -15.4803445275393 993000 ekin = 3.03845590773447 | erot = 2.22451011589011 | epot = -21.3214832241627 | etot = -16.0585172005382 994000 ekin = 3.17417330085466 | erot = 2.79358287085479 | epot = -21.2400043434466 | etot = -15.2722481717371 995000 ekin = 3.20646780888655 | erot = 1.72565517852613 | epot = -21.1372155372729 | etot = -16.2050925498602 996000 ekin = 3.05109485375234 | erot = 3.18000631651671 | epot = -21.0952864235923 | etot = -14.8641852533233 997000 ekin = 2.95625677593347 | erot = 3.15916554858247 | epot = -21.058148007987 | etot = -14.942725683471 998000 ekin = 3.06605914614908 | erot = 1.97682176881012 | epot = -20.9834240684974 | etot = -15.9405431535382 999000 ekin = 2.08919327368179 | erot = 2.76364485800616 | epot = -20.9705413117635 | etot = -16.1177031800756 1000000 ekin = 2.11761701334905 | erot = 2.1409630347026 | epot = -20.9096627221725 | etot = -16.6510826741208 1000000 0.094116312 -1.3659956 0.059141691 -1.1745029 -0.0001320501 Loop time of 47.7342 on 1 procs for 1000000 steps with 16 atoms Performance: 18100.242 tau/day, 20949.354 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.978 | 35.978 | 35.978 | 0.0 | 75.37 Bond | 1.0053 | 1.0053 | 1.0053 | 0.0 | 2.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28221 | 0.28221 | 0.28221 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 10.039 | 10.039 | 10.039 | 0.0 | 21.03 Other | | 0.4294 | | | 0.90 Nlocal: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 7.25 Ave special neighs/atom = 3.75 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* Total wall time: 0:00:47 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 index f3ceee330..320d186f8 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.24Mar17.duplex2.g++.4 @@ -1,1167 +1,1167 @@ LAMMPS (24 Mar 2017) variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 units lj dimension 3 newton off boundary p p p atom_style hybrid bond ellipsoid atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes read_data data.duplex2 orthogonal box = (-20 -20 -20) to (20 20 20) 1 by 2 by 2 MPI processor grid reading atoms ... 16 atoms reading velocities ... 16 velocities 16 ellipsoids scanning bonds ... 2 = max bonds/atom reading bonds ... 13 bonds 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors set atom * mass 3.1575 16 settings made for mass group all type 1 4 16 atoms in group all # oxDNA bond interactions - FENE backbone bond_style oxdna2/fene bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff * * oxdna2/dh 0.1 1.0 0.815 # NVE ensemble #fix 1 all nve/dot fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 #fix 1 all nve/asphere #fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 timestep 1e-5 #comm_style tiled #fix 3 all balance 10000 1.1 rcb #compute mol all chunk/atom molecule #compute mychunk all vcm/chunk mol #fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector #dump pos all xyz ${ofreq} traj.${number}.xyz #compute quat all property/atom quatw quati quatj quatk #dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] #dump_modify quat sort id #dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" compute erot all erotate/asphere compute ekin all ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes #dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" run 1000000 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.6274 ghost atom cutoff = 2.6274 binsize = 1.3137, bins = 31 31 31 6 neighbor lists, perpetual/occasional/extra = 6 0 0 (1) pair oxdna2/excv, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) pair oxdna2/stk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (3) pair oxdna2/hbond, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (4) pair oxdna2/xstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (5) pair oxdna2/coaxstk, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none (6) pair oxdna2/dh, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125 4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703 5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531 7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691 8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945 12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158 13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387 14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328 15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628 16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006 17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784 18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876 19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096 20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573 21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614 22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254 23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663 24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757 25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124 26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962 27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058 28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645 29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367 30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764 31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932 32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997 33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324 34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521 35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628 36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536 37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501 38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651 39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423 40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944 41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939 42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605 43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343 44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375 45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538 46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901 47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096 48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087 49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259 50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199 51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942 52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983 53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698 54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384 55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315 56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702 57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002 58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848 59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421 60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329 61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549 62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383 63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082 64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473 65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778 66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171 67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545 68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427 69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501 70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162 71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349 72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218 73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568 74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998 75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513 76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578 77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584 78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227 79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417 80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276 81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856 82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811 83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698 84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779 85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259 86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231 87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266 88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643 89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509 90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144 91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709 92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477 93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103 94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903 95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292 96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653 97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733 98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262 99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089 100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616 101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692 102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866 103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562 104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304 105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071 106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756 107000 ekin = 2.28516102595382 | erot = 1.55115426482474 | epot = -22.420448971169 | etot = -18.5841336803904 108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748 109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753 110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756783 | etot = -17.2920302039039 111000 ekin = 2.32472851347632 | erot = 2.09554567134106 | epot = -22.3756448055424 | etot = -17.955370620725 112000 ekin = 2.91126509700492 | erot = 1.82787812400381 | epot = -22.2278235937356 | etot = -17.4886803727269 113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062 114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124 115000 ekin = 3.0542495603856 | erot = 1.72370226125567 | epot = -22.3530732875163 | etot = -17.575121465875 116000 ekin = 3.19934505541307 | erot = 3.20304074939431 | epot = -22.4112422200445 | etot = -16.0088564152371 117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 118000 ekin = 3.21704225120818 | erot = 1.46425401673932 | epot = -22.2864155249032 | etot = -17.6051192569557 119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526 120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749 121000 ekin = 1.94013950333198 | erot = 3.08987281123524 | epot = -22.1565667857742 | etot = -17.126554471207 122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667 123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793 124000 ekin = 2.73468934475335 | erot = 1.93313584543738 | epot = -22.378088078826 | etot = -17.7102628886353 125000 ekin = 2.77507735763211 | erot = 1.95244582221335 | epot = -22.3863676939847 | etot = -17.6588445141392 126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352 127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372 128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.878256436931 129000 ekin = 2.51522192674941 | erot = 2.38822614049101 | epot = -22.396225517968 | etot = -17.4927774507275 130000 ekin = 1.61191166117177 | erot = 2.81688343133434 | epot = -22.341565060394 | etot = -17.9127699678879 131000 ekin = 2.29569747740708 | erot = 2.28868769760912 | epot = -22.2184139794107 | etot = -17.6340288043945 132000 ekin = 2.97393694467802 | erot = 2.36135254406015 | epot = -22.1410658382525 | etot = -16.8057763495143 133000 ekin = 2.01357676743256 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582 134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995 135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033531 136000 ekin = 1.63631696233012 | erot = 2.13166656554855 | epot = -22.0879615470249 | etot = -18.3199780191462 137000 ekin = 2.36040439516093 | erot = 1.937854866329 | epot = -22.1234845924018 | etot = -17.8252253309118 138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 139000 ekin = 3.17560544591524 | erot = 2.24933296614108 | epot = -22.2966418842012 | etot = -16.8717034721449 140000 ekin = 2.24781162873235 | erot = 3.05934139328613 | epot = -22.4681108223249 | etot = -17.1609578003064 141000 ekin = 1.89078628042285 | erot = 3.13246933186327 | epot = -22.730922227649 | etot = -17.7076666153629 142000 ekin = 2.51033894675651 | erot = 2.49428943091232 | epot = -22.8404165502847 | etot = -17.8357881726159 143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890737 | etot = -17.7017158360679 144000 ekin = 1.93074254879639 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 145000 ekin = 1.82681171280412 | erot = 1.73674169257735 | epot = -22.6628534675149 | etot = -19.0993000621335 146000 ekin = 2.42423538163981 | erot = 2.09087762946581 | epot = -22.6072904345337 | etot = -18.0921774234281 147000 ekin = 1.44607209743073 | erot = 1.88012639062509 | epot = -22.5001275476876 | etot = -19.1739290596318 148000 ekin = 1.9349809420382 | erot = 2.57774390934156 | epot = -22.4721664357448 | etot = -17.959441584365 149000 ekin = 2.023702656427 | erot = 3.31795764580129 | epot = -22.3745153112138 | etot = -17.0328550089855 150000 ekin = 2.48124469844233 | erot = 2.68185291250581 | epot = -22.1950329772129 | etot = -17.0319353662648 151000 ekin = 2.76319440452883 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909 152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933 153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469877 | etot = -16.7929760256496 154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490633 | etot = -17.1401142540543 155000 ekin = 1.95766873014157 | erot = 2.67064554154833 | epot = -21.7315745360126 | etot = -17.1032602643227 156000 ekin = 2.69830438989808 | erot = 2.24987636164773 | epot = -21.7962907570244 | etot = -16.8481100054785 157000 ekin = 3.89340900899948 | erot = 2.7373331532516 | epot = -21.8437967078712 | etot = -15.2130545456202 158000 ekin = 2.84737207100032 | erot = 2.70157958556584 | epot = -21.878244439129 | etot = -16.3292927825628 159000 ekin = 3.1312088996125 | erot = 2.65375527842549 | epot = -21.8350703791794 | etot = -16.0501062011414 160000 ekin = 2.54316260055465 | erot = 3.27950281054044 | epot = -21.8888467298127 | etot = -16.0661813187176 161000 ekin = 2.49549109190182 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 162000 ekin = 3.05200272259996 | erot = 2.59164651185652 | epot = -21.8439750046483 | etot = -16.2003257701918 163000 ekin = 3.30374280597554 | erot = 2.2419396021266 | epot = -21.8717863279577 | etot = -16.3261039198555 164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 165000 ekin = 2.48919804649028 | erot = 2.59105984700638 | epot = -21.7395563276218 | etot = -16.6592984341251 166000 ekin = 2.14880495285182 | erot = 3.05770380831397 | epot = -21.6850566092694 | etot = -16.4785478481036 167000 ekin = 2.78181890034675 | erot = 2.90402826001926 | epot = -21.5971987360122 | etot = -15.9113515756462 168000 ekin = 1.74726050172142 | erot = 2.76898886506122 | epot = -21.490566893224 | etot = -16.9743175264413 169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 170000 ekin = 1.69364478039988 | erot = 2.87928997590298 | epot = -21.4668806356843 | etot = -16.8939458793814 171000 ekin = 2.14879448642638 | erot = 1.61442218455816 | epot = -21.3172106430715 | etot = -17.5539939720869 172000 ekin = 1.68431962963431 | erot = 2.36087816720613 | epot = -21.1539793618528 | etot = -17.1087815650124 173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 174000 ekin = 2.49611606122761 | erot = 3.09665692560808 | epot = -20.9460348670979 | etot = -15.3532618802622 175000 ekin = 2.61673440848865 | erot = 2.88720331620429 | epot = -20.8525764091519 | etot = -15.348638684459 176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 177000 ekin = 2.83236394902012 | erot = 2.81489135382761 | epot = -20.925759607446 | etot = -15.2785043045983 178000 ekin = 3.17804494293424 | erot = 1.88346790512582 | epot = -21.0677853312893 | etot = -16.0062724832292 179000 ekin = 2.33267448424064 | erot = 2.85731052069526 | epot = -21.1181390109479 | etot = -15.9281540060119 180000 ekin = 2.39061531304011 | erot = 2.93791308775999 | epot = -21.1146449531392 | etot = -15.7861165523391 181000 ekin = 2.79990361156737 | erot = 3.2889152028739 | epot = -21.0834365456108 | etot = -14.9946177311695 182000 ekin = 3.02616507870526 | erot = 2.33414327030088 | epot = -21.0600545808658 | etot = -15.6997462318597 183000 ekin = 2.45290144562467 | erot = 2.21141617846261 | epot = -20.911866387917 | etot = -16.2475487638297 184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259 185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335 186000 ekin = 2.07303044902321 | erot = 3.15122816264526 | epot = -20.4965070011281 | etot = -15.2722483894597 187000 ekin = 2.44319481307615 | erot = 1.92784212082445 | epot = -20.5124982035642 | etot = -16.1414612696636 188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 189000 ekin = 1.6804728023783 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 190000 ekin = 1.97184665786398 | erot = 2.95271452778011 | epot = -20.6376534135265 | etot = -15.7130922278824 191000 ekin = 2.30626539196432 | erot = 2.64854814117513 | epot = -20.6037323569657 | etot = -15.6489188238262 192000 ekin = 3.54976671698923 | erot = 2.91090725702116 | epot = -20.552550883251 | etot = -14.0918769092406 193000 ekin = 2.63938438600417 | erot = 3.14409581682355 | epot = -20.5892132844066 | etot = -14.8057330815789 194000 ekin = 2.67903757365036 | erot = 2.30768318132376 | epot = -20.4753987179502 | etot = -15.488677962976 195000 ekin = 1.89257615363316 | erot = 2.64508051866103 | epot = -20.4197880125066 | etot = -15.8821313402124 196000 ekin = 2.29151017050608 | erot = 2.32636787964873 | epot = -20.4440761857987 | etot = -15.8261981356439 197000 ekin = 2.48344018982904 | erot = 2.56544009419632 | epot = -20.516126938087 | etot = -15.4672466540617 198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 199000 ekin = 1.50729232131931 | erot = 2.19878124720505 | epot = -20.5584754599869 | etot = -16.8524018914625 200000 ekin = 1.64236235330806 | erot = 2.46736341802313 | epot = -20.5387924113649 | etot = -16.4290666400337 201000 ekin = 2.627066472214 | erot = 2.61321940355395 | epot = -20.6089911163939 | etot = -15.368705240626 202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733446 203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999768 | etot = -16.9522376018069 204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 205000 ekin = 3.0460386009419 | erot = 3.24233043438683 | epot = -20.9297600758299 | etot = -14.6413910405012 206000 ekin = 2.56775422508359 | erot = 2.20992928465511 | epot = -21.0192669133083 | etot = -16.2415834035696 207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.1513990264881 | etot = -15.2011488990916 208000 ekin = 2.51159742060494 | erot = 2.22948191756654 | epot = -21.2942477400986 | etot = -16.5531684019271 209000 ekin = 3.78908644724162 | erot = 2.17660742759512 | epot = -21.4499700336111 | etot = -15.4842761587744 210000 ekin = 3.03133642129733 | erot = 2.21595982730354 | epot = -21.5648709610245 | etot = -16.3175747124237 211000 ekin = 1.63075564056512 | erot = 2.12650387194817 | epot = -21.6099552204253 | etot = -17.852695707912 212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303426 213000 ekin = 2.70688282449408 | erot = 1.96666534072977 | epot = -22.1170796448084 | etot = -17.4435314795845 214000 ekin = 2.88993887341391 | erot = 3.16392577542177 | epot = -22.1689844550676 | etot = -16.1151198062319 215000 ekin = 2.59587305508912 | erot = 1.84775314628516 | epot = -22.0799472955548 | etot = -17.6363210941805 216000 ekin = 2.59710486720184 | erot = 2.7917023259487 | epot = -22.123050002636 | etot = -16.7342428094855 217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 218000 ekin = 2.42608117861514 | erot = 2.42380011003406 | epot = -22.2442965405807 | etot = -17.3944152519315 219000 ekin = 2.31038806457502 | erot = 2.64910389607573 | epot = -22.2862511100887 | etot = -17.326759149438 220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.293625326138 | etot = -18.2465560861304 221000 ekin = 2.0597604328414 | erot = 2.46172578709591 | epot = -22.2693428350923 | etot = -17.747856615155 222000 ekin = 1.56778478035701 | erot = 2.12765432596981 | epot = -22.1639011265164 | etot = -18.4684620201895 223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941084 | etot = -18.3655899469387 224000 ekin = 2.59436846043989 | erot = 2.94714248251078 | epot = -22.1101977210218 | etot = -16.5686867780712 225000 ekin = 3.30446830369106 | erot = 2.86069163428056 | epot = -22.113033571733 | etot = -15.9478736337614 226000 ekin = 3.03148439961004 | erot = 2.08577158411852 | epot = -22.1515480756286 | etot = -17.0342920919 227000 ekin = 2.52473737037051 | erot = 3.15152330374791 | epot = -22.2272979755787 | etot = -16.5510373014602 228000 ekin = 2.32773029487821 | erot = 2.67887550863526 | epot = -22.328984615758 | etot = -17.3223788122445 229000 ekin = 2.908632187774 | erot = 2.89972099244785 | epot = -22.4590990625922 | etot = -16.6507458823704 230000 ekin = 2.30901008738396 | erot = 3.48892218468537 | epot = -22.5811133380348 | etot = -16.7831810659655 231000 ekin = 2.09445974553367 | erot = 3.10137653837904 | epot = -22.6273628788263 | etot = -17.4315265949136 232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.509235006662 233000 ekin = 2.31469131808301 | erot = 2.82702779723523 | epot = -22.5734680782721 | etot = -17.4317489629539 234000 ekin = 2.08691986790862 | erot = 2.09006771152618 | epot = -22.5768924885421 | etot = -18.3999049091073 235000 ekin = 2.43602788311011 | erot = 2.79756094595937 | epot = -22.5841308018507 | etot = -17.3505419727812 236000 ekin = 2.93232983655882 | erot = 3.05945149934942 | epot = -22.501128172066 | etot = -16.5093468361577 237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414795 | etot = -15.8951986439542 238000 ekin = 2.46749959233529 | erot = 2.31630563795609 | epot = -22.3210409459326 | etot = -17.5372357156412 239000 ekin = 2.10887317283391 | erot = 2.47562990634414 | epot = -22.3008221039948 | etot = -17.7163190248167 240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436817 | etot = -17.8686892985803 241000 ekin = 1.93966929781469 | erot = 1.41063904300122 | epot = -22.2367099354245 | etot = -18.8864015946086 242000 ekin = 3.03220831764684 | erot = 2.02809667614525 | epot = -22.2529237351146 | etot = -17.1926187413225 243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.276868026587 | etot = -17.6418954019859 244000 ekin = 1.94630661585722 | erot = 2.3722540427007 | epot = -22.2272698315536 | etot = -17.9087091729957 245000 ekin = 2.21268964174709 | erot = 2.75899365563148 | epot = -22.1926413343767 | etot = -17.2209580369981 246000 ekin = 2.07547606015104 | erot = 2.22089229769684 | epot = -22.1194718227511 | etot = -17.8231034649033 247000 ekin = 1.58341517009487 | erot = 3.06778333448389 | epot = -22.0033087190278 | etot = -17.352110214449 248000 ekin = 2.13651389755269 | erot = 3.53502738921422 | epot = -21.8495423719647 | etot = -16.1780010851978 249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.8139336708841 | etot = -16.3492775329114 250000 ekin = 2.39365756609178 | erot = 2.39580124119371 | epot = -21.7677335444041 | etot = -16.9782747371186 251000 ekin = 1.2828204065042 | erot = 2.24293125468608 | epot = -21.720961335271 | etot = -18.1952096740807 252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.7157436468391 | etot = -17.8100706616851 253000 ekin = 2.15844787240193 | erot = 2.599108391401 | epot = -21.6939194867274 | etot = -16.9363632229245 254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217888 | etot = -17.3472605674349 256000 ekin = 2.90570988017011 | erot = 2.61779108741194 | epot = -21.6304219101589 | etot = -16.1069209425768 257000 ekin = 2.87227426842453 | erot = 2.08598550349755 | epot = -21.5998306482427 | etot = -16.6415708763207 258000 ekin = 2.06365418401471 | erot = 2.33103720962374 | epot = -21.5019981919812 | etot = -17.1073067983428 259000 ekin = 2.23106413601667 | erot = 2.88992031738565 | epot = -21.4929751490586 | etot = -16.3719906956563 260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710748 | etot = -16.5945235013184 261000 ekin = 2.09140199827798 | erot = 2.40209752473159 | epot = -21.4076397934529 | etot = -16.9141402704434 262000 ekin = 2.36091906713391 | erot = 2.66652490187928 | epot = -21.3599371255921 | etot = -16.3324931565789 263000 ekin = 2.21121697961579 | erot = 2.73059503173093 | epot = -21.4187723839514 | etot = -16.4769603726047 264000 ekin = 2.28961718487932 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213784 265000 ekin = 1.71596203334806 | erot = 1.76104932073226 | epot = -21.2034176623528 | etot = -17.7264063082725 266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.081865694267 | etot = -16.4727345233107 267000 ekin = 2.813938959256 | erot = 2.1423270532825 | epot = -21.1259701200623 | etot = -16.1697041075238 268000 ekin = 3.10191854871685 | erot = 2.80451383793942 | epot = -21.0933882633303 | etot = -15.186955876674 269000 ekin = 3.52550118014124 | erot = 2.35973600910592 | epot = -21.0585255577117 | etot = -15.1732883684646 270000 ekin = 3.50731584216641 | erot = 1.86855463358786 | epot = -21.0937109465411 | etot = -15.7178404707868 271000 ekin = 3.56753314536821 | erot = 2.08234599715571 | epot = -21.171785030296 | etot = -15.5219058877721 272000 ekin = 2.43382567191708 | erot = 3.09591378837426 | epot = -21.2584464912719 | etot = -15.7287070309805 273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267284 | etot = -15.819810125289 274000 ekin = 2.46408091312733 | erot = 2.01407385193325 | epot = -21.3513679347442 | etot = -16.8732131696836 275000 ekin = 2.45653813926169 | erot = 3.0678001028164 | epot = -21.3769507768007 | etot = -15.8526125347226 276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634474 | etot = -15.671656654278 277000 ekin = 2.21394865880381 | erot = 2.19504097967887 | epot = -21.2606836087454 | etot = -16.8516939702627 278000 ekin = 2.75723780567064 | erot = 3.25107227641374 | epot = -21.1755556732392 | etot = -15.1672455911548 279000 ekin = 2.50738352588257 | erot = 1.80312795092015 | epot = -21.119949297869 | etot = -16.8094378210663 280000 ekin = 2.35419479075042 | erot = 1.75661043515291 | epot = -21.0612865360218 | etot = -16.9504813101184 281000 ekin = 2.54091624756361 | erot = 2.29354970120308 | epot = -21.0950091005498 | etot = -16.2605431517831 282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565005 | etot = -15.8039359123608 283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.4031615768381 | etot = -16.7355123400928 284000 ekin = 2.50149529685552 | erot = 3.1289485057255 | epot = -21.5256946024496 | etot = -15.8952507998685 285000 ekin = 2.42104861452631 | erot = 1.77738842506871 | epot = -21.6343236201922 | etot = -17.4358865805972 286000 ekin = 1.95703367775988 | erot = 2.02947038358404 | epot = -21.6777606373855 | etot = -17.6912565760416 287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.709678841217 | etot = -16.5683804048391 288000 ekin = 2.18408141161779 | erot = 1.69724000161795 | epot = -21.6059228036046 | etot = -17.7246013903688 289000 ekin = 2.32975723406078 | erot = 1.67288237726622 | epot = -21.4690249265466 | etot = -17.4663853152196 290000 ekin = 2.22773933829103 | erot = 2.00568808096403 | epot = -21.3936416309444 | etot = -17.1602142116893 291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.3203096611521 | etot = -17.1770356877351 292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.222571015269 | etot = -16.7246163579075 293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.150311210566 | etot = -17.1319968622798 294000 ekin = 2.15249843510191 | erot = 2.17548638187735 | epot = -21.1209057143322 | etot = -16.7929208973529 295000 ekin = 2.1341724680407 | erot = 2.31578295657372 | epot = -21.023273761855 | etot = -16.5733183372406 296000 ekin = 1.52381700282725 | erot = 2.92433462308731 | epot = -21.0839283123443 | etot = -16.6357766864297 297000 ekin = 2.45165869902148 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011253 298000 ekin = 1.77920935759372 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140466 299000 ekin = 1.87538650376615 | erot = 1.65135039658662 | epot = -21.119277949862 | etot = -17.5925410495092 300000 ekin = 2.31670567519938 | erot = 1.51090264865399 | epot = -21.1789130994511 | etot = -17.3513047755977 301000 ekin = 2.00567209290794 | erot = 2.01270349508403 | epot = -21.2857234594099 | etot = -17.2673478714179 302000 ekin = 1.78598592595272 | erot = 2.23540554928791 | epot = -21.3905601140029 | etot = -17.3691686387623 303000 ekin = 2.73278841880506 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 304000 ekin = 2.5809493598196 | erot = 2.00558555026354 | epot = -21.400198286629 | etot = -16.8136633765459 305000 ekin = 2.43647384348742 | erot = 2.28275438290433 | epot = -21.3863075230184 | etot = -16.6670792966266 306000 ekin = 2.14332823539982 | erot = 2.43384616344108 | epot = -21.3233075109442 | etot = -16.7461331121033 307000 ekin = 3.21424191196813 | erot = 3.27591538479567 | epot = -21.289790084126 | etot = -14.7996327873622 308000 ekin = 3.45838026839177 | erot = 2.68116130354005 | epot = -21.3419403426811 | etot = -15.2023987707493 309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 310000 ekin = 2.50977269558789 | erot = 2.34824464102404 | epot = -21.4648074532888 | etot = -16.6067901166769 311000 ekin = 2.5748862881926 | erot = 2.29375467353798 | epot = -21.5151382155269 | etot = -16.6464972537963 312000 ekin = 2.09623150906876 | erot = 2.93795890592973 | epot = -21.6260240426366 | etot = -16.5918336276381 313000 ekin = 1.81844997291941 | erot = 2.28463898505894 | epot = -21.6999003790643 | etot = -17.596811421086 314000 ekin = 2.32283241742321 | erot = 2.19580475273395 | epot = -21.6870491287185 | etot = -17.1684119585614 315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193874 316000 ekin = 2.1657114199577 | erot = 3.03124199276296 | epot = -21.7430929234306 | etot = -16.54613951071 317000 ekin = 2.42793755919909 | erot = 3.57187833839243 | epot = -21.8303487369249 | etot = -15.8305328393334 318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 319000 ekin = 2.35032973997068 | erot = 3.16078759112676 | epot = -22.0387665246751 | etot = -16.5276491935776 320000 ekin = 1.78202525445684 | erot = 2.83297321443626 | epot = -22.1187616541783 | etot = -17.5037631852852 321000 ekin = 2.87441941784728 | erot = 2.26223197636946 | epot = -22.1065455913123 | etot = -16.9698941970956 322000 ekin = 2.79013397204362 | erot = 2.68769432639937 | epot = -22.1121405540936 | etot = -16.6343122556507 323000 ekin = 2.070121980457 | erot = 2.31830584817614 | epot = -22.1539458855415 | etot = -17.7655180569083 324000 ekin = 2.58383941134684 | erot = 2.58296807603305 | epot = -22.1539753505052 | etot = -16.9871678631253 325000 ekin = 3.43451304817783 | erot = 2.45405386180799 | epot = -21.938960387404 | etot = -16.0503934774182 326000 ekin = 3.49680929786584 | erot = 2.85196633398114 | epot = -21.8204400999953 | etot = -15.4716644681484 327000 ekin = 2.68799300805475 | erot = 2.21805195956658 | epot = -21.7892073548558 | etot = -16.8831623872344 328000 ekin = 1.81477491971657 | erot = 2.35891534842887 | epot = -21.7275637950057 | etot = -17.5538735268603 329000 ekin = 2.19319322627005 | erot = 2.40717958919079 | epot = -21.6826095784948 | etot = -17.0822367630339 330000 ekin = 1.87131927244382 | erot = 2.03694340108432 | epot = -21.5934239674848 | etot = -17.6851612939566 331000 ekin = 2.37197683084607 | erot = 1.80087022346347 | epot = -21.5641185835514 | etot = -17.3912715292419 332000 ekin = 1.69601394569049 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 333000 ekin = 1.59867443991714 | erot = 2.14911483871163 | epot = -21.7162173059518 | etot = -17.968428027323 334000 ekin = 2.25811733625553 | erot = 2.62323988136569 | epot = -21.7749416190679 | etot = -16.8935844014467 335000 ekin = 2.93433632601273 | erot = 3.10350297573265 | epot = -21.7966831809595 | etot = -15.7588438792141 336000 ekin = 2.76337640462581 | erot = 2.54930710489016 | epot = -21.7180312833467 | etot = -16.4053477738307 337000 ekin = 3.19235531401951 | erot = 3.871461468741 | epot = -21.8022396262892 | etot = -14.7384228435286 338000 ekin = 2.33305125173567 | erot = 2.13094194678888 | epot = -21.8068682042896 | etot = -17.3428750057651 339000 ekin = 1.71673308889604 | erot = 2.30964121170971 | epot = -21.7941224580796 | etot = -17.7677481574738 340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880974 341000 ekin = 1.69465464335694 | erot = 3.18694861883741 | epot = -21.7067352043109 | etot = -16.8251319421166 342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 343000 ekin = 3.08243814047349 | erot = 2.92174663333229 | epot = -21.5855979229594 | etot = -15.5814131491537 344000 ekin = 2.94964594107349 | erot = 3.10231272046814 | epot = -21.5506154266351 | etot = -15.4986567650935 345000 ekin = 2.34525111670595 | erot = 2.88045261854214 | epot = -21.530734043011 | etot = -16.3050303077629 346000 ekin = 2.03136740406842 | erot = 3.44352096435561 | epot = -21.4703041890966 | etot = -15.9954158206726 347000 ekin = 2.34515762081498 | erot = 1.91414074840887 | epot = -21.3488386855954 | etot = -17.0895403163716 348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048 349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052 350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475 351000 ekin = 2.2787342054874 | erot = 2.85568682453816 | epot = -21.3165609660186 | etot = -16.182139935993 352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 353000 ekin = 1.74748047732916 | erot = 2.14191122851258 | epot = -21.3195625770357 | etot = -17.430170871194 354000 ekin = 2.30492780756569 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567613 355000 ekin = 2.32493886573113 | erot = 2.38411746089986 | epot = -21.339340741587 | etot = -16.630284414956 356000 ekin = 2.97496495432681 | erot = 2.99166555175531 | epot = -21.2468948072712 | etot = -15.2802643011891 357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 358000 ekin = 2.06637919290965 | erot = 1.90765307155781 | epot = -21.2447441674953 | etot = -17.2707119030279 359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095034 361000 ekin = 2.41850555983883 | erot = 2.39054736245268 | epot = -21.2133787743639 | etot = -16.4043258520724 362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 363000 ekin = 3.21904252076973 | erot = 1.79717950163014 | epot = -21.2620537293498 | etot = -16.24583170695 364000 ekin = 2.98456974484978 | erot = 2.18316673460244 | epot = -21.2883338312843 | etot = -16.120597351832 365000 ekin = 2.49427392981408 | erot = 2.31205455481899 | epot = -21.4001153296815 | etot = -16.5937868450484 366000 ekin = 2.61706523565787 | erot = 2.20229130507576 | epot = -21.4506718008963 | etot = -16.6313152601626 367000 ekin = 2.24650816549397 | erot = 1.87906237362997 | epot = -21.5207044850599 | etot = -17.395133945936 368000 ekin = 2.46672276241561 | erot = 2.37638546053105 | epot = -21.5628581383217 | etot = -16.719749915375 369000 ekin = 2.0361463514985 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 370000 ekin = 2.13410724028003 | erot = 2.17304603842011 | epot = -21.7343761700059 | etot = -17.4272228913057 371000 ekin = 2.21722409826113 | erot = 2.11058746733931 | epot = -21.6422617131999 | etot = -17.3144501475994 372000 ekin = 1.88083333566672 | erot = 1.90617172826128 | epot = -21.6005499693119 | etot = -17.8135449053839 373000 ekin = 1.98298204516521 | erot = 1.7826768212841 | epot = -21.5708808628646 | etot = -17.8052219964153 374000 ekin = 2.88981201933267 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 375000 ekin = 2.31951869092548 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 376000 ekin = 2.60113015271721 | erot = 2.31181306588443 | epot = -21.34681055463 | etot = -16.4338673360284 377000 ekin = 2.23867315344603 | erot = 1.65923992926405 | epot = -21.2611852709132 | etot = -17.3632721882031 378000 ekin = 2.38125181613767 | erot = 2.54002618279123 | epot = -21.2390275318703 | etot = -16.3177495329414 379000 ekin = 2.06952281308678 | erot = 2.11888196225294 | epot = -21.1940256065771 | etot = -17.0056208312374 380000 ekin = 2.59961269461524 | erot = 2.37512007885032 | epot = -21.1885781090515 | etot = -16.213845335586 381000 ekin = 2.42019573552876 | erot = 2.20667402504615 | epot = -21.1989968748535 | etot = -16.5721271142786 382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441546 | etot = -15.898496973445 383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644323 384000 ekin = 2.43156675693925 | erot = 2.00097327452754 | epot = -21.3434156392383 | etot = -16.9108756077715 385000 ekin = 1.95152101616516 | erot = 3.28345377140316 | epot = -21.4173973675699 | etot = -16.1824225800016 386000 ekin = 2.10919215730741 | erot = 2.90700736383438 | epot = -21.3963452767616 | etot = -16.3801457556198 387000 ekin = 2.34448447096483 | erot = 2.50155013212482 | epot = -21.3487258248085 | etot = -16.5026912217188 388000 ekin = 2.71771591111728 | erot = 2.76803950274557 | epot = -21.3515918112167 | etot = -15.8658363973538 389000 ekin = 3.06825183100774 | erot = 3.06148533146043 | epot = -21.4826430036712 | etot = -15.352905841203 390000 ekin = 2.56997560639923 | erot = 2.05646161654306 | epot = -21.5623801506969 | etot = -16.9359429277546 391000 ekin = 2.1110114400687 | erot = 2.44612603817532 | epot = -21.6052888202632 | etot = -17.0481513420192 392000 ekin = 2.58328475785099 | erot = 2.75249392862467 | epot = -21.7336094646939 | etot = -16.3978307782182 393000 ekin = 2.03977041996533 | erot = 1.67448219405537 | epot = -21.8740604202475 | etot = -18.1598078062268 394000 ekin = 2.1229408356241 | erot = 2.43410977254956 | epot = -21.9094739378951 | etot = -17.3524233297215 395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 396000 ekin = 3.18909661029635 | erot = 1.62675064803774 | epot = -21.852000027704 | etot = -17.0361527693699 397000 ekin = 2.39161566907255 | erot = 2.17052346752456 | epot = -21.7939512244376 | etot = -17.2318120878405 398000 ekin = 2.29946433742665 | erot = 2.18115834594541 | epot = -21.7285069861956 | etot = -17.2478843028235 399000 ekin = 2.65449075133045 | erot = 2.80318185995815 | epot = -21.6503181327212 | etot = -16.1926455214326 400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276796 401000 ekin = 2.35073130822393 | erot = 3.12299222057742 | epot = -21.6675586342212 | etot = -16.1938351054199 402000 ekin = 3.95550191914708 | erot = 3.58855023837879 | epot = -21.5840051268209 | etot = -14.039952969295 403000 ekin = 3.59615502379622 | erot = 3.44558176696766 | epot = -21.5781150073618 | etot = -14.5363782165979 404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641304 | etot = -16.1093505628483 405000 ekin = 2.77241560720114 | erot = 3.10596549510785 | epot = -21.7046789178921 | etot = -15.8262978155831 406000 ekin = 2.33934923007339 | erot = 2.04671975867732 | epot = -21.8191042863881 | etot = -17.4330352976373 407000 ekin = 2.34277955096233 | erot = 1.89301717692528 | epot = -21.8450916691373 | etot = -17.6092949412497 408000 ekin = 1.91561948833426 | erot = 2.1955160435361 | epot = -21.874404183535 | etot = -17.7632686516646 409000 ekin = 1.98819074442449 | erot = 1.93870533007335 | epot = -21.9219030266971 | etot = -17.9950069521992 410000 ekin = 1.59047218684375 | erot = 1.93259851333215 | epot = -21.9698907875581 | etot = -18.4468200873822 411000 ekin = 1.88305362601542 | erot = 2.47249081001964 | epot = -22.0985208042932 | etot = -17.7429763682581 412000 ekin = 2.51301623282815 | erot = 2.67550740966368 | epot = -22.2078537029906 | etot = -17.0193300604988 413000 ekin = 2.81407439938451 | erot = 3.21402559358061 | epot = -22.1310120840188 | etot = -16.1029120910537 414000 ekin = 2.79247479268938 | erot = 2.73425265524032 | epot = -22.0977113063587 | etot = -16.570983858429 415000 ekin = 2.47916660937973 | erot = 2.25382914436718 | epot = -22.1646477745645 | etot = -17.4316520208176 416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 417000 ekin = 3.95877285814837 | erot = 2.43917045295872 | epot = -22.0789469190763 | etot = -15.6810036079692 418000 ekin = 2.77978041892218 | erot = 2.67961998913592 | epot = -21.9429456651674 | etot = -16.4835452571093 419000 ekin = 2.38024484823695 | erot = 2.99229133054454 | epot = -21.8677152868897 | etot = -16.4951791081082 420000 ekin = 1.8087119495316 | erot = 1.84151089264677 | epot = -21.8596865313186 | etot = -18.2094636891402 421000 ekin = 1.25971024821534 | erot = 1.84154088985395 | epot = -21.8144945739243 | etot = -18.713243435855 422000 ekin = 1.38801644153196 | erot = 2.76287955544761 | epot = -21.9448046693443 | etot = -17.7939086723647 423000 ekin = 1.61378102360037 | erot = 3.08643589903682 | epot = -21.9876910184368 | etot = -17.2874740957996 424000 ekin = 2.38187559636675 | erot = 2.03497345340564 | epot = -22.0529622043823 | etot = -17.6361131546099 425000 ekin = 2.30172600419956 | erot = 2.56124787306542 | epot = -22.0909144547264 | etot = -17.2279405774614 426000 ekin = 2.08135734353847 | erot = 3.11029155110105 | epot = -22.0318884881516 | etot = -16.840239593512 427000 ekin = 2.14905284759742 | erot = 2.44063059706749 | epot = -21.9221859408585 | etot = -17.3325024961936 428000 ekin = 1.77884336055357 | erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967215 429000 ekin = 1.6463484323549 | erot = 2.54977814749913 | epot = -21.8505053104909 | etot = -17.6543787306369 430000 ekin = 2.66566369380164 | erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877 431000 ekin = 2.77262842672212 | erot = 1.57008239418361 | epot = -21.8682859290024 | etot = -17.5255751080967 432000 ekin = 2.55459213758159 | erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032473 433000 ekin = 1.99645419170626 | erot = 2.46386731011039 | epot = -21.9426115259013 | etot = -17.4822900240846 434000 ekin = 3.03855037499723 | erot = 2.70114732868001 | epot = -22.0521183162707 | etot = -16.3124206125934 435000 ekin = 3.56249359412514 | erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758 436000 ekin = 2.9919519436941 | erot = 2.00780906096745 | epot = -22.1944569501236 | etot = -17.194695945462 437000 ekin = 3.22983002449305 | erot = 1.78457838368284 | epot = -22.2079862630257 | etot = -17.1935778548498 438000 ekin = 2.89357954274282 | erot = 1.84712438388029 | epot = -22.1640149633625 | etot = -17.4233110367394 439000 ekin = 2.43548109922482 | erot = 2.6972566722099 | epot = -22.15552566419 | etot = -17.0227878927553 440000 ekin = 2.2623759777343 | erot = 3.00532913929839 | epot = -22.1911581748161 | etot = -16.9234530577835 441000 ekin = 2.91169601545459 | erot = 2.87109172357539 | epot = -22.3349024428918 | etot = -16.5521147038619 442000 ekin = 2.09099397022228 | erot = 1.73520313922451 | epot = -22.4051258365299 | etot = -18.5789287270832 443000 ekin = 1.89190436364779 | erot = 2.0033880577304 | epot = -22.4571595679749 | etot = -18.5618671465967 444000 ekin = 2.07260612589383 | erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806 445000 ekin = 2.10794043544075 | erot = 2.27849500108989 | epot = -22.528911365565 | etot = -18.1424759290343 446000 ekin = 2.43249129570082 | erot = 2.857987858417 | epot = -22.5578450371516 | etot = -17.2673658830337 447000 ekin = 2.18427449291498 | erot = 2.9948705870288 | epot = -22.6332096652429 | etot = -17.4540645852991 448000 ekin = 2.33125251154889 | erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484 449000 ekin = 2.34830834177128 | erot = 2.93433423081579 | epot = -22.6524261630772 | etot = -17.3697835904901 450000 ekin = 1.83059864091627 | erot = 1.69583085832557 | epot = -22.5959718193006 | etot = -19.0695423200588 451000 ekin = 1.97008420530445 | erot = 1.93005789483907 | epot = -22.6042016377466 | etot = -18.7040595376031 452000 ekin = 1.36031716300771 | erot = 1.88416646481666 | epot = -22.5654500281941 | etot = -19.3209664003697 453000 ekin = 2.08394677326601 | erot = 2.55637003071466 | epot = -22.3996731437446 | etot = -17.759356339764 454000 ekin = 1.46122132979163 | erot = 2.19325045587991 | epot = -22.2559783518549 | etot = -18.6015065661833 455000 ekin = 1.66159562683808 | erot = 2.72214658377913 | epot = -22.1100881227337 | etot = -17.7263459121165 456000 ekin = 2.35139002285136 | erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084 457000 ekin = 2.02337666353787 | erot = 2.36288174917836 | epot = -21.987041986587 | etot = -17.6007835738707 458000 ekin = 1.74388716034854 | erot = 2.25704341258626 | epot = -22.0124765184275 | etot = -18.0115459454927 459000 ekin = 2.51302694941203 | erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315 460000 ekin = 2.20235980851235 | erot = 2.00073208070751 | epot = -22.0624281815267 | etot = -17.8593362923069 461000 ekin = 2.27697813860511 | erot = 2.92153186175594 | epot = -22.0043780203814 | etot = -16.8058680200203 462000 ekin = 2.61751250591993 | erot = 1.79446367088041 | epot = -22.034566251344 | etot = -17.6225900745436 463000 ekin = 2.59076396942114 | erot = 3.29959067151567 | epot = -21.9680597931617 | etot = -16.0777051522249 464000 ekin = 2.18897688760923 | erot = 2.37342380725931 | epot = -21.9014176363545 | etot = -17.3390169414859 465000 ekin = 2.55336811292171 | erot = 3.60208553232435 | epot = -21.8218243406516 | etot = -15.6663706954055 466000 ekin = 1.98087073364118 | erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288 467000 ekin = 1.63963444033068 | erot = 2.61720118783827 | epot = -21.9072568806945 | etot = -17.6504212525255 468000 ekin = 1.11353612829142 | erot = 3.36362638075103 | epot = -21.9675488944805 | etot = -17.490386385438 469000 ekin = 1.72228182007046 | erot = 2.77659856111655 | epot = -21.9967286251287 | etot = -17.4978482439417 470000 ekin = 1.86957223270987 | erot = 2.88200736733018 | epot = -22.0532435258198 | etot = -17.3016639257798 471000 ekin = 2.73889257490363 | erot = 2.33805868565126 | epot = -22.1018048913227 | etot = -17.0248536307678 472000 ekin = 2.69336835751318 | erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133 473000 ekin = 2.2834012228809 | erot = 2.08779065134066 | epot = -22.2062566289287 | etot = -17.8350647547071 474000 ekin = 2.2375339334342 | erot = 2.18021358366906 | epot = -22.2186470965394 | etot = -17.8008995794361 475000 ekin = 2.52144972759887 | erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907 476000 ekin = 2.21750839437398 | erot = 1.76993465858265 | epot = -22.122840778158 | etot = -18.1353977252014 477000 ekin = 2.49639604606981 | erot = 2.38997154938616 | epot = -22.0914213950017 | etot = -17.2050537995458 478000 ekin = 1.92476411077776 | erot = 2.05068061613982 | epot = -22.1165013146126 | etot = -18.141056587695 479000 ekin = 2.27814065534965 | erot = 3.09902158675162 | epot = -22.1039609371193 | etot = -16.726798695018 480000 ekin = 1.67684718675217 | erot = 2.75298455656159 | epot = -22.107572084908 | etot = -17.6777403415942 481000 ekin = 1.82004035403442 | erot = 2.94243611851483 | epot = -22.0570042571709 | etot = -17.2945277846216 482000 ekin = 2.15620792762657 | erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137 483000 ekin = 1.49597937205779 | erot = 1.99748154603234 | epot = -21.9846691787552 | etot = -18.4912082606651 484000 ekin = 1.84801031899853 | erot = 2.33839306142132 | epot = -22.057622803598 | etot = -17.8712194231781 485000 ekin = 1.63994449952444 | erot = 2.49474020960605 | epot = -22.0873319631203 | etot = -17.9526472539898 486000 ekin = 1.86878710017944 | erot = 2.15121977781066 | epot = -22.0738722433192 | etot = -18.0538653653291 487000 ekin = 2.36575535267026 | erot = 3.1012540127672 | epot = -22.144928398152 | etot = -16.6779190327145 488000 ekin = 2.28442246943195 | erot = 3.25683393002514 | epot = -22.0988506325681 | etot = -16.557594233111 489000 ekin = 2.42271484675 | erot = 2.545421459121 | epot = -22.0089541135478 | etot = -17.0408178076768 490000 ekin = 2.15700463004959 | erot = 3.54046810332718 | epot = -21.9046622319151 | etot = -16.2071894985384 491000 ekin = 2.21877065503535 | erot = 2.48745097433186 | epot = -21.7908019627883 | etot = -17.0845803334211 492000 ekin = 2.42517437413503 | erot = 2.76311171529556 | epot = -21.7601749752715 | etot = -16.5718888858409 493000 ekin = 1.78704503482098 | erot = 2.27560531894263 | epot = -21.8193757259442 | etot = -17.7567253721806 494000 ekin = 2.08676036701357 | erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129359 495000 ekin = 2.13526814465422 | erot = 2.49327519100041 | epot = -21.9512664264056 | etot = -17.322723090751 496000 ekin = 2.04396376951351 | erot = 2.616205394925 | epot = -21.9926597066747 | etot = -17.3324905422362 497000 ekin = 2.51384009922531 | erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985 498000 ekin = 2.15599563393455 | erot = 1.79545847566161 | epot = -21.8684844569259 | etot = -17.9170303473297 499000 ekin = 3.01748439271979 | erot = 1.75754764004203 | epot = -21.8933218662966 | etot = -17.1182898335348 500000 ekin = 2.75260982901106 | erot = 2.51842805388797 | epot = -21.8943946135574 | etot = -16.6233567306584 501000 ekin = 2.67931288903133 | erot = 3.01160406637169 | epot = -21.7750232065095 | etot = -16.0841062511065 502000 ekin = 1.89360306182664 | erot = 3.89791941021244 | epot = -21.6573468922303 | etot = -15.8658244201912 503000 ekin = 1.79321931974652 | erot = 2.94204976962203 | epot = -21.4684952360274 | etot = -16.7332261466588 504000 ekin = 1.67757593959819 | erot = 3.03667519772549 | epot = -21.3740498051044 | etot = -16.6597986677807 505000 ekin = 2.71879314198246 | erot = 2.13553052885652 | epot = -21.3748517524097 | etot = -16.5205280815708 506000 ekin = 2.26416011641767 | erot = 2.03983903573872 | epot = -21.3744734731022 | etot = -17.0704743209458 507000 ekin = 3.1361217829786 | erot = 2.43598082432094 | epot = -21.4637546760327 | etot = -15.8916520687332 508000 ekin = 2.50986106907072 | erot = 2.54739392181408 | epot = -21.6231060681634 | etot = -16.5658510772786 509000 ekin = 2.11468804004737 | erot = 2.82565642150502 | epot = -21.7737120459513 | etot = -16.833367584399 510000 ekin = 2.15001055304937 | erot = 1.42727017491936 | epot = -21.8417870574446 | etot = -18.2645063294759 511000 ekin = 2.52545394756595 | erot = 2.75161712587396 | epot = -21.9086876613652 | etot = -16.6316165879253 512000 ekin = 2.30866784309731 | erot = 2.74554976662382 | epot = -21.9096028664776 | etot = -16.8553852567565 513000 ekin = 2.48902345599679 | erot = 2.14823762928073 | epot = -21.8729373600799 | etot = -17.2356762748023 514000 ekin = 2.80071109914889 | erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852 515000 ekin = 2.54951114466541 | erot = 1.81830545608794 | epot = -22.1182236024142 | etot = -17.7504070016608 516000 ekin = 2.82429114749714 | erot = 2.22223190254032 | epot = -22.2027443448739 | etot = -17.1562212948364 517000 ekin = 2.0440652856654 | erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163812 518000 ekin = 2.19098614618396 | erot = 2.75233490105158 | epot = -22.2209877154937 | etot = -17.2776666682582 519000 ekin = 2.24036502705843 | erot = 2.22532553600965 | epot = -22.3180679614818 | etot = -17.8523773984137 520000 ekin = 1.89058003919379 | erot = 2.20041260684314 | epot = -22.4024099853452 | etot = -18.3114173393083 521000 ekin = 2.59235690452871 | erot = 1.87867658572833 | epot = -22.562076955749 | etot = -18.091043465492 522000 ekin = 3.47612340255834 | erot = 1.77091315262669 | epot = -22.6560013672146 | etot = -17.4089648120296 523000 ekin = 2.86973311568959 | erot = 2.45931135481362 | epot = -22.7015468187878 | etot = -17.3725023482846 524000 ekin = 2.43256318748705 | erot = 2.35726786724123 | epot = -22.6382055947879 | etot = -17.8483745400596 525000 ekin = 1.5862220801759 | erot = 2.67712917770356 | epot = -22.6016118927227 | etot = -18.3382606348432 526000 ekin = 1.68941966580457 | erot = 1.56387338489763 | epot = -22.5489288531346 | etot = -19.2956358024324 527000 ekin = 2.25322718958956 | erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463172 528000 ekin = 2.66412422381676 | erot = 2.81704928468167 | epot = -22.424921723381 | etot = -16.9437482148826 529000 ekin = 2.68379060052796 | erot = 3.01205280488719 | epot = -22.4295574265689 | etot = -16.7337140211538 530000 ekin = 2.58073227215728 | erot = 2.12870295195895 | epot = -22.2883086480465 | etot = -17.5788734239303 531000 ekin = 2.96770457160388 | erot = 2.3539174245284 | epot = -22.185671173874 | etot = -16.8640491777417 532000 ekin = 2.56038964370912 | erot = 2.30878740571671 | epot = -22.1997799918586 | etot = -17.3306029424328 533000 ekin = 2.47143825522097 | erot = 2.96338918263316 | epot = -22.2065233272062 | etot = -16.771695889352 534000 ekin = 2.10112886915673 | erot = 2.0617073534125 | epot = -22.2366529232831 | etot = -18.0738167007138 535000 ekin = 3.76894732289842 | erot = 2.64646203076615 | epot = -22.2276744548844 | etot = -15.8122651012198 536000 ekin = 2.7696162230836 | erot = 1.9580523477121 | epot = -22.165452917338 | etot = -17.4377843465423 537000 ekin = 2.84154244437418 | erot = 2.62704512023092 | epot = -22.0849688339384 | etot = -16.6163812693333 538000 ekin = 2.6844256357838 | erot = 2.11441739965432 | epot = -22.0125688846838 | etot = -17.2137258492457 539000 ekin = 2.71421145807768 | erot = 2.40915133591279 | epot = -22.1313332530724 | etot = -17.0079704590819 540000 ekin = 2.43518407250594 | erot = 2.49363815768249 | epot = -22.2749632551309 | etot = -17.3461410249425 541000 ekin = 3.40444579850307 | erot = 2.79359613706623 | epot = -22.3466180642399 | etot = -16.1485761286706 542000 ekin = 2.43275262454038 | erot = 2.89267129498909 | epot = -22.3556133688797 | etot = -17.0301894493503 543000 ekin = 2.33375802900843 | erot = 2.8782226670354 | epot = -22.3545030310921 | etot = -17.1425223350483 544000 ekin = 2.20372430185483 | erot = 1.45976141003991 | epot = -22.3227611685587 | etot = -18.659275456664 545000 ekin = 2.44172510086273 | erot = 2.14426798374486 | epot = -22.3064237448697 | etot = -17.7204306602621 546000 ekin = 1.97339115566055 | erot = 2.22847557914697 | epot = -22.2636677476265 | etot = -18.061801012819 547000 ekin = 2.54002001617726 | erot = 1.88945501268907 | epot = -22.2158143598029 | etot = -17.7863393309366 548000 ekin = 1.68526456618957 | erot = 1.65049155866195 | epot = -22.1214578510427 | etot = -18.7857017261912 549000 ekin = 1.87014690614357 | erot = 2.68376307045223 | epot = -22.3040985050479 | etot = -17.7501885284521 550000 ekin = 1.8122987774087 | erot = 1.59166644509218 | epot = -22.4560870327804 | etot = -19.0521218102795 551000 ekin = 2.18773128797503 | erot = 2.27087388044657 | epot = -22.5158361799814 | etot = -18.0572310115598 552000 ekin = 2.05249497087455 | erot = 2.50761265901317 | epot = -22.5719393540104 | etot = -18.0118317241227 553000 ekin = 2.95454924363312 | erot = 2.14558063826842 | epot = -22.6616695566089 | etot = -17.5615396747074 554000 ekin = 2.82907288726942 | erot = 1.93583607418193 | epot = -22.8114472173087 | etot = -18.0465382558574 555000 ekin = 2.39144194814064 | erot = 2.26903467149231 | epot = -22.8607776699893 | etot = -18.2003010503564 556000 ekin = 2.29377130416531 | erot = 2.58082229477441 | epot = -22.912355957237 | etot = -18.0377623582973 557000 ekin = 2.83942594504113 | erot = 1.46630323732686 | epot = -22.995524783667 | etot = -18.689795601299 558000 ekin = 2.74466783679159 | erot = 2.01704787654692 | epot = -23.0269943374554 | etot = -18.2652786241169 559000 ekin = 3.32013685758138 | erot = 2.33070588278053 | epot = -23.0724440783112 | etot = -17.4216013379493 560000 ekin = 3.06575014862304 | erot = 2.32407723614369 | epot = -23.0584521203812 | etot = -17.6686247356144 561000 ekin = 2.86678914129225 | erot = 2.08494050984237 | epot = -22.9757329649368 | etot = -18.0240033138022 562000 ekin = 3.27279507804288 | erot = 2.51484206553919 | epot = -22.876340054703 | etot = -17.0887029111209 563000 ekin = 2.66038070150058 | erot = 1.6411653076616 | epot = -22.8496252506976 | etot = -18.5480792415354 564000 ekin = 2.80463843262515 | erot = 2.52666063138349 | epot = -22.8040898690868 | etot = -17.4727908050782 565000 ekin = 2.64623234011006 | erot = 2.04560086917497 | epot = -22.7528472206812 | etot = -18.0610140113961 566000 ekin = 2.31861442156789 | erot = 2.17941765713977 | epot = -22.7559143900142 | etot = -18.2578823113065 567000 ekin = 1.93226018038665 | erot = 2.82020539323093 | epot = -22.7113049006744 | etot = -17.9588393270568 568000 ekin = 2.20139908423164 | erot = 2.21734716414422 | epot = -22.7309883250973 | etot = -18.3122420767214 569000 ekin = 2.47190977966691 | erot = 2.65968832242272 | epot = -22.6724326928843 | etot = -17.5408345907946 570000 ekin = 2.43697670060318 | erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237 571000 ekin = 2.89014026085716 | erot = 2.95617526869998 | epot = -22.6585089246085 | etot = -16.8121933950514 572000 ekin = 1.93596118948627 | erot = 3.77290573984752 | epot = -22.6179860492832 | etot = -16.9091191199494 573000 ekin = 2.40454634711712 | erot = 2.31316721466244 | epot = -22.5941857447927 | etot = -17.8764721830132 574000 ekin = 1.69171540489496 | erot = 2.32939319863946 | epot = -22.6485181547003 | etot = -18.6274095511659 575000 ekin = 1.84147438222145 | erot = 1.86451086977538 | epot = -22.7257563443533 | etot = -19.0197710923564 576000 ekin = 3.22125710715105 | erot = 2.95826776175098 | epot = -22.6735851458117 | etot = -16.4940602769097 577000 ekin = 2.86653117003728 | erot = 2.88010628292142 | epot = -22.6061554079342 | etot = -16.8595179549755 578000 ekin = 2.38032268318988 | erot = 2.7671019602175 | epot = -22.4015577816724 | etot = -17.254133138265 579000 ekin = 2.40088404436445 | erot = 1.99411758494037 | epot = -22.2441807849415 | etot = -17.8491791556366 580000 ekin = 2.62022193893446 | erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804603 581000 ekin = 2.04609920382364 | erot = 3.02021971917519 | epot = -21.9713515823038 | etot = -16.9050326593049 582000 ekin = 2.17556767215607 | erot = 3.10885810822425 | epot = -21.8451828402322 | etot = -16.5607570598519 583000 ekin = 2.12792577884129 | erot = 2.7142175246668 | epot = -21.8090540348 | etot = -16.9669107312919 584000 ekin = 2.99197492146327 | erot = 2.6185428756741 | epot = -21.801471166218 | etot = -16.1909533690806 585000 ekin = 2.41600413666428 | erot = 2.49968403996097 | epot = -21.758207975142 | etot = -16.8425197985167 586000 ekin = 3.57880609498066 | erot = 1.99026777936242 | epot = -21.7793800190222 | etot = -16.2103061446791 587000 ekin = 3.5356931879588 | erot = 1.96660845702857 | epot = -21.7574182658134 | etot = -16.255116620826 588000 ekin = 2.80385841316336 | erot = 1.58927534150912 | epot = -21.7290695763864 | etot = -17.3359358217139 589000 ekin = 2.31178332958481 | erot = 2.19605556561578 | epot = -21.7771889269559 | etot = -17.2693500317554 590000 ekin = 2.57159955455666 | erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082719 591000 ekin = 1.90027597697965 | erot = 3.807942925131 | epot = -21.8693595444135 | etot = -16.1611406423029 592000 ekin = 2.10287592275467 | erot = 2.85572724854608 | epot = -21.9132458203291 | etot = -16.9546426490283 593000 ekin = 1.6630679389305 | erot = 2.4593797067513 | epot = -21.9499391362603 | etot = -17.8274914905785 594000 ekin = 1.85147249869391 | erot = 2.37596539021725 | epot = -22.0748010854883 | etot = -17.8473631965771 595000 ekin = 1.62801913987931 | erot = 2.13760745860406 | epot = -22.2650343535208 | etot = -18.4994077550374 596000 ekin = 1.8507787756783 | erot = 1.55277904845735 | epot = -22.3618759263936 | etot = -18.958318102258 597000 ekin = 2.21873580046472 | erot = 2.31247364510899 | epot = -22.4218283315558 | etot = -17.8906188859821 598000 ekin = 1.87152940931079 | erot = 3.02770945247866 | epot = -22.4928956008977 | etot = -17.5936567391083 599000 ekin = 2.84160333456022 | erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599 600000 ekin = 2.63824255094171 | erot = 2.13280883838529 | epot = -22.4361553764614 | etot = -17.6651039871344 601000 ekin = 2.95991744971104 | erot = 3.20891387142302 | epot = -22.3089419175364 | etot = -16.1401105964023 602000 ekin = 2.94287171911394 | erot = 2.68015446943143 | epot = -22.2205146380183 | etot = -16.5974884494729 603000 ekin = 2.59651768027527 | erot = 2.70994674634415 | epot = -22.1626040385702 | etot = -16.8561396119508 604000 ekin = 1.79237423166218 | erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011 605000 ekin = 1.83068473031178 | erot = 2.27957438186889 | epot = -22.2254684973409 | etot = -18.1152093851602 606000 ekin = 2.3318585405123 | erot = 2.19626289047849 | epot = -22.1692552740622 | etot = -17.6411338430714 607000 ekin = 2.71184010988539 | erot = 2.97108975720826 | epot = -22.1536579122904 | etot = -16.4707280451968 608000 ekin = 2.42009843612053 | erot = 2.4160965003039 | epot = -22.110570505977 | etot = -17.2743755695526 609000 ekin = 1.88829617874732 | erot = 2.63290748875971 | epot = -21.9999822454274 | etot = -17.4787785779204 610000 ekin = 3.00361337450474 | erot = 2.1770990927646 | epot = -21.9226199750059 | etot = -16.7419075077366 611000 ekin = 2.45804405292799 | erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382 612000 ekin = 2.52217588638914 | erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409 613000 ekin = 3.03676008822022 | erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068 614000 ekin = 2.28555718180927 | erot = 3.00540928021108 | epot = -22.076196502849 | etot = -16.7852300408287 615000 ekin = 1.68510287809686 | erot = 2.62386193001631 | epot = -22.0327006368424 | etot = -17.7237358287293 616000 ekin = 1.93880828018172 | erot = 2.84237691352499 | epot = -22.0612297066235 | etot = -17.2800445129167 617000 ekin = 2.16704933019324 | erot = 2.51662857724104 | epot = -22.0595683849495 | etot = -17.3758904775152 618000 ekin = 3.09933970351516 | erot = 2.74545743402537 | epot = -22.0170483082271 | etot = -16.1722511706866 619000 ekin = 3.43176670397203 | erot = 2.12195823326367 | epot = -21.9875785418916 | etot = -16.4338536046559 620000 ekin = 4.28780554984769 | erot = 2.22709196760531 | epot = -21.9605251543895 | etot = -15.4456276369365 621000 ekin = 3.0817124482252 | erot = 2.57159564010566 | epot = -21.9025163812385 | etot = -16.2492082929077 622000 ekin = 2.7316886075754 | erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475 623000 ekin = 2.85452079274903 | erot = 2.89943500147418 | epot = -21.6852443941174 | etot = -15.9312885998942 624000 ekin = 2.03273271064348 | erot = 3.41737453659277 | epot = -21.5180611078538 | etot = -16.0679538606176 625000 ekin = 2.93860287466087 | erot = 2.67773023023639 | epot = -21.3855450802948 | etot = -15.7692119753975 626000 ekin = 2.62772208534214 | erot = 2.18165419852426 | epot = -21.3747765229082 | etot = -16.5654002390418 627000 ekin = 2.31977818310487 | erot = 2.39484209061114 | epot = -21.4372090577008 | etot = -16.7225887839848 628000 ekin = 2.22183190227213 | erot = 2.76412054255637 | epot = -21.5969078027882 | etot = -16.6109553579597 629000 ekin = 2.21761787409423 | erot = 1.98066149405243 | epot = -21.7578561859452 | etot = -17.5595768177986 630000 ekin = 2.47350494176362 | erot = 2.13931642231379 | epot = -21.7773766650218 | etot = -17.1645553009444 631000 ekin = 2.05047278007875 | erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968 632000 ekin = 1.64845667747476 | erot = 3.28396465847895 | epot = -21.8333012025328 | etot = -16.9008798665791 633000 ekin = 2.3500132343185 | erot = 2.33909753328782 | epot = -21.9539301797825 | etot = -17.2648194121761 634000 ekin = 2.35704893279045 | erot = 2.4648325451317 | epot = -22.0204072629832 | etot = -17.1985257850611 635000 ekin = 1.98907577162677 | erot = 3.37071781675286 | epot = -22.0690924871448 | etot = -16.7092988987652 636000 ekin = 2.50984196335063 | erot = 2.4868899453394 | epot = -22.0714906026257 | etot = -17.0747586939356 637000 ekin = 2.77501317112848 | erot = 2.80709332215511 | epot = -21.9923972278243 | etot = -16.4102907345407 638000 ekin = 2.43799129572064 | erot = 2.79007198504632 | epot = -22.0591413868447 | etot = -16.8310781060777 639000 ekin = 1.88073995546173 | erot = 2.09679843998315 | epot = -22.0499554202514 | etot = -18.0724170248065 640000 ekin = 2.08188045172847 | erot = 3.35894090591921 | epot = -21.9976614802368 | etot = -16.5568401225891 641000 ekin = 2.09182367506332 | erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.764227281409 642000 ekin = 2.29630816296813 | erot = 2.69496533496292 | epot = -22.1529742829376 | etot = -17.1617007850066 643000 ekin = 2.73580847855275 | erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051 644000 ekin = 2.87754738253099 | erot = 3.41752705378108 | epot = -22.1314614085222 | etot = -15.8363869722101 645000 ekin = 2.42917363330758 | erot = 2.10617126422417 | epot = -22.0684179655268 | etot = -17.5330730679951 646000 ekin = 2.69471397724187 | erot = 1.80009045225373 | epot = -21.899080412774 | etot = -17.4042759832784 647000 ekin = 2.47700110999563 | erot = 1.99221351689818 | epot = -21.6986646197609 | etot = -17.2294499928671 648000 ekin = 2.27330015032657 | erot = 1.67398094476719 | epot = -21.7984825454865 | etot = -17.8512014503928 649000 ekin = 2.56285740395647 | erot = 1.7492398457574 | epot = -22.193749898698 | etot = -17.8816526489841 650000 ekin = 2.76035969172864 | erot = 2.20984080080436 | epot = -22.3536470081185 | etot = -17.3834465155855 651000 ekin = 2.26255154523698 | erot = 3.27496991661066 | epot = -22.4274148303115 | etot = -16.8898933684638 652000 ekin = 2.37279828196649 | erot = 2.29630046443082 | epot = -22.4456643066012 | etot = -17.7765655602039 653000 ekin = 2.07651844100825 | erot = 2.14699861111495 | epot = -22.4487464586909 | etot = -18.2252294065677 654000 ekin = 2.31499263290336 | erot = 1.84798657187727 | epot = -22.4715481148371 | etot = -18.3085689100565 655000 ekin = 2.12344600536595 | erot = 1.79742316518917 | epot = -22.4407504825062 | etot = -18.5198813119511 656000 ekin = 2.44238672537433 | erot = 2.33314467296102 | epot = -22.4050518721078 | etot = -17.6295204737724 657000 ekin = 2.44684720738066 | erot = 2.8701090435522 | epot = -22.3954429054341 | etot = -17.0784866545012 658000 ekin = 2.49369435044193 | erot = 2.86933833355584 | epot = -22.3577847118899 | etot = -16.9947520278921 659000 ekin = 3.38707666874149 | erot = 2.79117377884123 | epot = -22.223368870827 | etot = -16.0451184232443 660000 ekin = 2.69464750718904 | erot = 1.98877163007961 | epot = -22.0868371976708 | etot = -17.4034180604021 661000 ekin = 2.21484386108131 | erot = 2.52686187560577 | epot = -21.9324475602906 | etot = -17.1907418236035 662000 ekin = 2.04483468145689 | erot = 2.52786214958085 | epot = -21.8656118118387 | etot = -17.2929149808009 663000 ekin = 2.25554994547888 | erot = 2.29981193022508 | epot = -21.8121151333291 | etot = -17.2567532576251 664000 ekin = 2.38378154392877 | erot = 1.87242521142839 | epot = -21.7163692740767 | etot = -17.4601625187196 665000 ekin = 2.64936843119576 | erot = 2.29899861147532 | epot = -21.6597356727188 | etot = -16.7113686300477 666000 ekin = 1.64494457505825 | erot = 2.30638161556459 | epot = -21.5641898301394 | etot = -17.6128636395165 667000 ekin = 1.65735220589392 | erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191 668000 ekin = 2.4984482511387 | erot = 3.27950898400316 | epot = -21.3387145475146 | etot = -15.5607573123728 669000 ekin = 1.61611201967415 | erot = 2.67203522811057 | epot = -21.2655442255719 | etot = -16.9773969777871 670000 ekin = 2.23077474650819 | erot = 2.61363425835143 | epot = -21.200889249368 | etot = -16.3564802445084 671000 ekin = 2.26765830930916 | erot = 2.16388121545908 | epot = -21.1515274648836 | etot = -16.7199879401153 672000 ekin = 1.94916146819699 | erot = 1.65479713709718 | epot = -21.0650678898705 | etot = -17.4611092845763 673000 ekin = 1.92556066199439 | erot = 2.07900172108798 | epot = -21.0394363569889 | etot = -17.0348739739065 674000 ekin = 2.12432357869026 | erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784 675000 ekin = 2.06851819258985 | erot = 2.48317287761026 | epot = -21.1036073609478 | etot = -16.5519162907477 676000 ekin = 2.45484997181755 | erot = 2.79183078710856 | epot = -21.1301283632783 | etot = -15.8834476043522 677000 ekin = 2.20334154136532 | erot = 2.62444584525115 | epot = -21.1495626618895 | etot = -16.321775275273 678000 ekin = 2.1472401432145 | erot = 2.79545747432264 | epot = -21.0405241444795 | etot = -16.0978265269423 679000 ekin = 2.17033413623503 | erot = 2.18513653140294 | epot = -20.9421185444834 | etot = -16.5866478768454 680000 ekin = 2.0995303513191 | erot = 2.68744418062156 | epot = -20.96987060062 | etot = -16.1828960686794 681000 ekin = 2.18304447310098 | erot = 1.84812119436562 | epot = -21.0743862151371 | etot = -17.0432205476705 682000 ekin = 3.04278123794938 | erot = 2.40409586716962 | epot = -21.0797568548334 | etot = -15.6328797497144 683000 ekin = 2.86269023881705 | erot = 2.09728443896194 | epot = -21.0991655055584 | etot = -16.1391908277794 684000 ekin = 1.98767037715953 | erot = 2.9959196882898 | epot = -21.1362036730577 | etot = -16.1526136076084 685000 ekin = 1.57295457528713 | erot = 2.03034771002016 | epot = -21.146987158564 | etot = -17.5436848732567 686000 ekin = 2.37743960028747 | erot = 2.54064910359147 | epot = -21.1479154694211 | etot = -16.2298267655422 687000 ekin = 1.90905424981707 | erot = 2.87649471802562 | epot = -21.1390488337729 | etot = -16.3534998659303 688000 ekin = 2.62740557427769 | erot = 2.25087525520175 | epot = -21.1259808926564 | etot = -16.247700063177 689000 ekin = 2.68026630351849 | erot = 2.6526429118304 | epot = -21.2405393346747 | etot = -15.9076301193258 690000 ekin = 2.56393304559924 | erot = 2.48495065222977 | epot = -21.4016015121778 | etot = -16.3527178143488 691000 ekin = 2.19270435018289 | erot = 2.52704457861404 | epot = -21.5068265566119 | etot = -16.787077627815 692000 ekin = 2.34077396593207 | erot = 3.24867065054241 | epot = -21.5176021816803 | etot = -15.9281575652058 693000 ekin = 2.29029075483227 | erot = 3.0057489559252 | epot = -21.5358866889498 | etot = -16.2398469781924 694000 ekin = 2.65674046511194 | erot = 2.58629868712488 | epot = -21.7490636357026 | etot = -16.5060244834658 695000 ekin = 2.43126197328693 | erot = 1.19706323700545 | epot = -21.9401398969725 | etot = -18.3118146866802 696000 ekin = 1.81474808623755 | erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038 697000 ekin = 2.39476771383887 | erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003 698000 ekin = 2.35926337724267 | erot = 1.92783320549515 | epot = -22.0277191263436 | etot = -17.7406225436057 699000 ekin = 2.48176872675363 | erot = 2.56000644090341 | epot = -22.0212596021869 | etot = -16.9794844345299 700000 ekin = 2.14129959772679 | erot = 2.29861037684921 | epot = -21.9318234409146 | etot = -17.4919134663386 701000 ekin = 2.17049668499625 | erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863 702000 ekin = 1.56275271552921 | erot = 2.01171151000642 | epot = -21.7865003044462 | etot = -18.2120360789105 703000 ekin = 2.06065227779357 | erot = 2.17329473717682 | epot = -21.8026608939335 | etot = -17.5687138789631 704000 ekin = 2.81952809577903 | erot = 1.94266087393332 | epot = -21.8212186788769 | etot = -17.0590297091646 705000 ekin = 2.82050127519938 | erot = 2.18154028834386 | epot = -21.7752102636878 | etot = -16.7731687001446 706000 ekin = 1.98267828238497 | erot = 2.32706466032388 | epot = -21.7893242385512 | etot = -17.4795812958423 707000 ekin = 1.9119199256382 | erot = 2.05897787647104 | epot = -21.8430722730707 | etot = -17.8721744709615 708000 ekin = 2.5016490217549 | erot = 2.18383615173375 | epot = -21.8544847432184 | etot = -17.1689995697297 709000 ekin = 2.87304116461984 | erot = 2.56843564623619 | epot = -21.904442472254 | etot = -16.462965661398 710000 ekin = 2.19867234802447 | erot = 2.26714812026437 | epot = -21.8819798989583 | etot = -17.4161594306695 711000 ekin = 2.3389229861775 | erot = 1.44633862250318 | epot = -21.9197827259336 | etot = -18.1345211172529 712000 ekin = 2.57005480809075 | erot = 2.2870655996051 | epot = -22.0346026838636 | etot = -17.1774822761678 713000 ekin = 1.98393390580316 | erot = 2.33525788511066 | epot = -22.1280127822608 | etot = -17.808820991347 714000 ekin = 2.59844561627729 | erot = 2.10769412707777 | epot = -22.1916311346269 | etot = -17.4854913912719 715000 ekin = 2.41851974197057 | erot = 3.74888525577189 | epot = -22.1607861798611 | etot = -15.9933811821186 716000 ekin = 2.84180231325819 | erot = 2.85971600497619 | epot = -22.0686589684412 | etot = -16.3671406502068 717000 ekin = 3.44841444935858 | erot = 3.22605040091162 | epot = -21.9727882885698 | etot = -15.2983234382996 718000 ekin = 3.10436184228426 | erot = 3.94950630255786 | epot = -21.8709253031511 | etot = -14.817057158309 719000 ekin = 2.37806574336788 | erot = 2.95502686702169 | epot = -21.8563367317645 | etot = -16.523244121375 720000 ekin = 2.2124258408194 | erot = 3.13473166149202 | epot = -21.8329644507669 | etot = -16.4858069484555 721000 ekin = 1.6946894391771 | erot = 2.2319374275637 | epot = -21.7424084526643 | etot = -17.8157815859235 722000 ekin = 1.90287140868432 | erot = 2.80483524098529 | epot = -21.7497487144859 | etot = -17.0420420648163 723000 ekin = 2.36731223380046 | erot = 2.56327951769446 | epot = -21.6831418267135 | etot = -16.7525500752186 724000 ekin = 1.73555921199202 | erot = 2.45238016332292 | epot = -21.6581802464112 | etot = -17.4702408710963 725000 ekin = 2.29059437023039 | erot = 2.94575894857245 | epot = -21.7174261464808 | etot = -16.481072827678 726000 ekin = 1.6348314779852 | erot = 2.30383185500796 | epot = -21.7564933587679 | etot = -17.8178300257747 727000 ekin = 2.48240653489463 | erot = 3.20354227059191 | epot = -21.7912108634862 | etot = -16.1052620579997 728000 ekin = 2.22769215153325 | erot = 2.16489072994622 | epot = -21.7890771091799 | etot = -17.3964942277004 729000 ekin = 1.89768095869013 | erot = 1.6572167258809 | epot = -21.828690265207 | etot = -18.273792580636 730000 ekin = 1.81050835100381 | erot = 2.15777747975244 | epot = -21.8264469741817 | etot = -17.8581611434255 731000 ekin = 2.19898236908282 | erot = 2.98408098832206 | epot = -21.78613179764 | etot = -16.6030684402351 732000 ekin = 2.43355047343304 | erot = 2.27170844305627 | epot = -21.6883863408735 | etot = -16.9831274243842 733000 ekin = 3.07212273972684 | erot = 2.56783751855607 | epot = -21.7364921079321 | etot = -16.0965318496492 734000 ekin = 2.38307322516835 | erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786 735000 ekin = 2.14195880954703 | erot = 1.5562480724188 | epot = -21.8426856981853 | etot = -18.1444788162194 736000 ekin = 2.14667447582535 | erot = 3.43698049451813 | epot = -21.9502105525335 | etot = -16.36655558219 737000 ekin = 1.74866123585724 | erot = 3.58266975404538 | epot = -21.9688156583779 | etot = -16.6374846684753 738000 ekin = 2.03996249374858 | erot = 2.50844136963081 | epot = -22.0013918784185 | etot = -17.4529880150391 739000 ekin = 1.85238190118676 | erot = 2.20010970404148 | epot = -22.0186271684577 | etot = -17.9661355632294 740000 ekin = 2.83862945300649 | erot = 2.79090377324796 | epot = -22.0338814904878 | etot = -16.4043482642334 741000 ekin = 2.46678702773207 | erot = 2.91050038280045 | epot = -22.0853235069126 | etot = -16.7080360963801 742000 ekin = 2.71529029375188 | erot = 3.27395653072503 | epot = -22.2140748190892 | etot = -16.2248279946123 743000 ekin = 2.22536600879676 | erot = 3.21179247126421 | epot = -22.3431375024118 | etot = -16.9059790223508 744000 ekin = 2.01371736615449 | erot = 3.77601393842181 | epot = -22.4261509869247 | etot = -16.6364196823484 745000 ekin = 3.15730296333415 | erot = 2.31558796250714 | epot = -22.4108926873302 | etot = -16.9380017614889 746000 ekin = 2.9774013013854 | erot = 2.63107362961468 | epot = -22.3694265664285 | etot = -16.7609516354285 747000 ekin = 2.34209064832564 | erot = 2.04683419375201 | epot = -22.362862794452 | etot = -17.9739379523744 748000 ekin = 2.37156256463876 | erot = 2.40538773919507 | epot = -22.3979208424336 | etot = -17.6209705385998 749000 ekin = 2.06136855553992 | erot = 2.76585915349198 | epot = -22.3831536512816 | etot = -17.5559259422497 750000 ekin = 1.6465677500269 | erot = 2.38368935068673 | epot = -22.444703911786 | etot = -18.4144468110724 751000 ekin = 1.78122844885827 | erot = 2.81833836133589 | epot = -22.533438976529 | etot = -17.9338721663348 752000 ekin = 1.34730592473949 | erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084 753000 ekin = 1.87571626319839 | erot = 2.45354665197219 | epot = -22.5588053116254 | etot = -18.2295423964549 754000 ekin = 1.7497031355263 | erot = 2.74314075044426 | epot = -22.4698920344377 | etot = -17.9770481484671 755000 ekin = 2.42081076696332 | erot = 2.41217357398057 | epot = -22.3964223120254 | etot = -17.5634379710815 756000 ekin = 1.85475003398 | erot = 2.78259891044769 | epot = -22.320596272712 | etot = -17.6832473282843 757000 ekin = 1.97578050121355 | erot = 2.51781218539579 | epot = -22.1263927786385 | etot = -17.6328000920292 758000 ekin = 1.22826853890878 | erot = 2.60763168332871 | epot = -21.9863700054333 | etot = -18.1504697831958 759000 ekin = 2.21637457917738 | erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.4956007116349 760000 ekin = 2.68033406797328 | erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036723 761000 ekin = 2.17537440635552 | erot = 2.27171718649739 | epot = -22.3344047362676 | etot = -17.8873131434147 762000 ekin = 2.18577068124738 | erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182 763000 ekin = 2.45478818575914 | erot = 3.35299551820635 | epot = -22.4281249366375 | etot = -16.620341232672 764000 ekin = 2.82872579097198 | erot = 2.78775814269904 | epot = -22.4216595904293 | etot = -16.8051756567583 765000 ekin = 1.82575545759012 | erot = 2.76238969739238 | epot = -22.3222506299712 | etot = -17.7341054749887 766000 ekin = 2.64667028577446 | erot = 2.30816231818548 | epot = -22.178450499249 | etot = -17.2236178952891 767000 ekin = 2.57518863120179 | erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587 768000 ekin = 1.86419535586237 | erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641 769000 ekin = 2.3968210365344 | erot = 2.30725355924691 | epot = -22.1808553751715 | etot = -17.4767807793902 770000 ekin = 2.47007838986713 | erot = 3.2324442599133 | epot = -22.2845706013469 | etot = -16.5820479515665 771000 ekin = 2.32978280625416 | erot = 2.29082247939233 | epot = -22.3223780040389 | etot = -17.7017727183924 772000 ekin = 2.26109456847871 | erot = 3.00930315380543 | epot = -22.420252339108 | etot = -17.1498546168239 773000 ekin = 2.23291379974971 | erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892 774000 ekin = 2.82112723374611 | erot = 2.20399964233336 | epot = -22.478004597296 | etot = -17.4528777212165 775000 ekin = 1.80765894464448 | erot = 1.85918506821 | epot = -22.4072882679054 | etot = -18.7404442550509 776000 ekin = 1.4002136736383 | erot = 3.15411215412015 | epot = -22.3650958887673 | etot = -17.8107700610088 777000 ekin = 1.64184304615234 | erot = 2.80565056199557 | epot = -22.2758630382017 | etot = -17.8283694300538 778000 ekin = 1.48552010960747 | erot = 2.23385655322066 | epot = -22.280627961357 | etot = -18.5612512985289 779000 ekin = 1.8612416844269 | erot = 1.89467011122748 | epot = -22.3098169150752 | etot = -18.5539051194208 780000 ekin = 1.69992943470698 | erot = 2.31253245346999 | epot = -22.3678364729485 | etot = -18.3553745847716 781000 ekin = 2.09952906112346 | erot = 2.56012058482574 | epot = -22.4462778123775 | etot = -17.7866281664283 782000 ekin = 2.5656681981454 | erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102 783000 ekin = 2.16529384416182 | erot = 2.88344914114143 | epot = -22.2446053910143 | etot = -17.1958624057111 784000 ekin = 2.82003342353257 | erot = 2.22795791523757 | epot = -22.2211041777196 | etot = -17.1731128389495 785000 ekin = 3.1175846654813 | erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307929 786000 ekin = 2.80016717549673 | erot = 3.42867564957488 | epot = -22.249645155972 | etot = -16.0208023309004 787000 ekin = 2.38498105317564 | erot = 3.01080705704522 | epot = -22.1644901078413 | etot = -16.7687019976204 788000 ekin = 1.98689482841944 | erot = 2.00265266168407 | epot = -22.1102205855985 | etot = -18.120673095495 789000 ekin = 2.4429381578802 | erot = 2.28303571912851 | epot = -22.0438356575627 | etot = -17.317861780554 790000 ekin = 3.54942607073523 | erot = 2.80791853998026 | epot = -21.9672470303852 | etot = -15.6099024196697 791000 ekin = 3.07978044254695 | erot = 2.41844793702322 | epot = -21.9558944305006 | etot = -16.4576660509305 792000 ekin = 3.91878473045569 | erot = 1.97318255021653 | epot = -21.8851857762129 | etot = -15.9932184955406 793000 ekin = 2.24379464034279 | erot = 2.58359475602036 | epot = -21.774610681239 | etot = -16.9472212848758 794000 ekin = 2.14799943871595 | erot = 2.45378042225318 | epot = -21.6055963838422 | etot = -17.0038165228731 795000 ekin = 1.62858645550717 | erot = 2.41208539626205 | epot = -21.4428264365968 | etot = -17.4021545848276 796000 ekin = 2.20626767900772 | erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511 797000 ekin = 1.82996184067328 | erot = 1.99906119944912 | epot = -21.3393574083459 | etot = -17.5103343682235 798000 ekin = 2.25667499558209 | erot = 2.51245793530998 | epot = -21.3768565865698 | etot = -16.6077236556778 799000 ekin = 1.90911035219009 | erot = 2.87369878279889 | epot = -21.3617435253193 | etot = -16.5789343903304 800000 ekin = 2.1677625897713 | erot = 2.3474017295601 | epot = -21.2761013083254 | etot = -16.760936988994 801000 ekin = 1.87638787205728 | erot = 1.64434088909027 | epot = -21.119685062831 | etot = -17.5989563016835 802000 ekin = 2.22686790237102 | erot = 2.21112245128269 | epot = -21.0065136937552 | etot = -16.5685233401015 803000 ekin = 2.68797844582698 | erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845 804000 ekin = 2.34860603481644 | erot = 2.89571698053519 | epot = -20.9203141084123 | etot = -15.6759910930607 805000 ekin = 1.76197291834029 | erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541 806000 ekin = 1.74735080203811 | erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137 807000 ekin = 1.56935370454675 | erot = 1.70438269927345 | epot = -20.7922156879383 | etot = -17.5184792841181 808000 ekin = 2.10918656723178 | erot = 2.39856508826458 | epot = -20.8730295437323 | etot = -16.3652778882359 809000 ekin = 2.6421817829379 | erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244 810000 ekin = 3.0961523233869 | erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878 811000 ekin = 3.044772851549 | erot = 3.63336291459448 | epot = -20.8540215443024 | etot = -14.1758857781589 812000 ekin = 2.15160716251187 | erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930156 813000 ekin = 2.18680935122609 | erot = 3.17362835755789 | epot = -21.1408022790473 | etot = -15.7803645702634 814000 ekin = 1.72092572696808 | erot = 2.99575126024499 | epot = -21.2437075371712 | etot = -16.5270305499581 815000 ekin = 2.15299829462666 | erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415 816000 ekin = 2.70812245065399 | erot = 1.52125307187337 | epot = -21.2616781989935 | etot = -17.0323026764661 817000 ekin = 2.58901717437677 | erot = 2.58536627670114 | epot = -21.3956545078513 | etot = -16.2212710567734 818000 ekin = 2.27875756856436 | erot = 2.24624264725762 | epot = -21.4318935062254 | etot = -16.9068932904034 819000 ekin = 2.10656184615864 | erot = 3.01130039050671 | epot = -21.4327594058407 | etot = -16.3148971691754 820000 ekin = 2.45661353119087 | erot = 2.70775294944127 | epot = -21.3798106611916 | etot = -16.2154441805595 821000 ekin = 2.56789243532195 | erot = 2.54922758508946 | epot = -21.3170915318809 | etot = -16.1999715114695 822000 ekin = 3.57333066089329 | erot = 2.21054956102183 | epot = -21.2861057645662 | etot = -15.5022255426511 823000 ekin = 3.55383413213107 | erot = 2.72435850620162 | epot = -21.2727846567926 | etot = -14.9945920184599 824000 ekin = 4.1160622349429 | erot = 3.29139599112172 | epot = -21.2039659493682 | etot = -13.7965077233036 825000 ekin = 2.91568774544338 | erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481 826000 ekin = 1.71667097443836 | erot = 1.97830555981832 | epot = -20.877676668146 | etot = -17.1827001338893 827000 ekin = 1.87676981471837 | erot = 2.56467088925009 | epot = -20.7862250182708 | etot = -16.3447843143024 828000 ekin = 2.38071607948713 | erot = 2.54624446499465 | epot = -20.7057379171107 | etot = -15.778777372629 829000 ekin = 2.23087866970086 | erot = 1.78456567522681 | epot = -20.6078136299298 | etot = -16.5923692850021 830000 ekin = 2.54758016482261 | erot = 2.32440405635603 | epot = -20.4881081818274 | etot = -15.6161239606487 831000 ekin = 2.68445862644274 | erot = 2.08263260479753 | epot = -20.3542193485844 | etot = -15.5871281173442 832000 ekin = 2.63412360308727 | erot = 2.01244922883236 | epot = -20.215817212176 | etot = -15.5692443802563 833000 ekin = 2.52816532834198 | erot = 2.59604450500369 | epot = -20.1546011863618 | etot = -15.0303913530161 834000 ekin = 2.89178882882708 | erot = 2.32656568068784 | epot = -20.1544579940429 | etot = -14.936103484528 835000 ekin = 2.77377023733644 | erot = 2.76167763911259 | epot = -20.2925945781537 | etot = -14.7571467017047 836000 ekin = 2.5461758373878 | erot = 2.86272526489881 | epot = -20.4572179712234 | etot = -15.0483168689368 837000 ekin = 1.73852270651189 | erot = 1.97943492340463 | epot = -20.5100877279362 | etot = -16.7921300980197 838000 ekin = 1.97190789156808 | erot = 2.79058337256638 | epot = -20.5305299708183 | etot = -15.7680387066838 839000 ekin = 1.97773711155226 | erot = 2.72413991034569 | epot = -20.5265807034223 | etot = -15.8247036815244 840000 ekin = 1.72329638748709 | erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519 841000 ekin = 2.83071457484448 | erot = 2.84941397463212 | epot = -20.7926258530585 | etot = -15.1124973035819 842000 ekin = 2.59731855411368 | erot = 2.84178819703383 | epot = -20.8313063579288 | etot = -15.3921996067813 843000 ekin = 2.04928376150595 | erot = 2.61288435498261 | epot = -20.8099267672998 | etot = -16.1477586508113 844000 ekin = 1.54583411960153 | erot = 1.93893729147582 | epot = -20.8613105352917 | etot = -17.3765391242144 845000 ekin = 2.31382540600799 | erot = 2.32466241883301 | epot = -20.9823282893205 | etot = -16.3438404644795 846000 ekin = 2.08903634512997 | erot = 2.31578856009953 | epot = -21.0646153757684 | etot = -16.6597904705389 847000 ekin = 2.48001373621179 | erot = 2.63006614696695 | epot = -21.0262265568771 | etot = -15.9161466736983 848000 ekin = 2.15184282735255 | erot = 1.47311006297177 | epot = -21.0583979355085 | etot = -17.4334450451842 849000 ekin = 2.01842760273387 | erot = 2.48110730715335 | epot = -21.0805165806606 | etot = -16.5809816707734 850000 ekin = 2.55741512224125 | erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723644 851000 ekin = 2.18005669935449 | erot = 2.93569398882538 | epot = -21.0924777064981 | etot = -15.9767270183182 852000 ekin = 2.4696261459638 | erot = 2.47026576605629 | epot = -21.121182921383 | etot = -16.1812910093629 853000 ekin = 2.39950550338299 | erot = 2.98750142132014 | epot = -21.0612995182631 | etot = -15.67429259356 854000 ekin = 2.33465924490094 | erot = 2.85274307519462 | epot = -20.968723969517 | etot = -15.7813216494214 855000 ekin = 2.3422738818298 | erot = 2.06894784165372 | epot = -20.9841257021182 | etot = -16.5729039786347 856000 ekin = 2.50117711580693 | erot = 2.74791206324423 | epot = -20.8738269143243 | etot = -15.6247377352732 857000 ekin = 2.54090672086302 | erot = 3.01990349760069 | epot = -20.7453092144205 | etot = -15.1844989959568 858000 ekin = 3.06946696795817 | erot = 2.15496603972172 | epot = -20.6851307548641 | etot = -15.4606977471842 859000 ekin = 2.85023303418271 | erot = 2.24419946408454 | epot = -20.6787263175177 | etot = -15.5842938192505 860000 ekin = 2.81341243833326 | erot = 1.51974619370821 | epot = -20.6783502445099 | etot = -16.3451916124685 861000 ekin = 2.27419936469319 | erot = 2.84736568193219 | epot = -20.6476685348769 | etot = -15.5261034882515 862000 ekin = 2.99814535919907 | erot = 1.87200304458179 | epot = -20.6714218686896 | etot = -15.8012734649087 863000 ekin = 2.82320132781551 | erot = 1.77959785908835 | epot = -20.7642045825074 | etot = -16.1614053956035 864000 ekin = 2.91892607599649 | erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621 865000 ekin = 3.32989545880504 | erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331 866000 ekin = 2.85710406140164 | erot = 3.16185395635699 | epot = -21.1425088224093 | etot = -15.1235508046507 867000 ekin = 2.74742982523498 | erot = 3.06773761977148 | epot = -21.134531707449 | etot = -15.3193642624426 868000 ekin = 2.1948650568198 | erot = 2.22458860510737 | epot = -21.0697126630059 | etot = -16.6502590010787 869000 ekin = 2.92239964068214 | erot = 2.50065925324413 | epot = -21.0149378764857 | etot = -15.5918789825595 870000 ekin = 2.48931117933877 | erot = 2.13038554226927 | epot = -20.9976655364142 | etot = -16.3779688148061 871000 ekin = 2.19107246828585 | erot = 2.37839051284132 | epot = -20.8765191273408 | etot = -16.3070561462136 872000 ekin = 1.55081886521515 | erot = 2.09762459684261 | epot = -20.8521940121747 | etot = -17.203750550117 873000 ekin = 1.3896067615701 | erot = 2.27757856660906 | epot = -20.9255865429236 | etot = -17.2584012147445 874000 ekin = 1.41282979514325 | erot = 2.76881886831622 | epot = -21.0901483490344 | etot = -16.9084996855749 875000 ekin = 1.18979270807644 | erot = 2.71872907877546 | epot = -21.2270266717577 | etot = -17.3185048849058 876000 ekin = 1.81100671707876 | erot = 2.98963277694411 | epot = -21.2472610575188 | etot = -16.446621563496 877000 ekin = 2.36243541111364 | erot = 2.03609143795482 | epot = -21.3277863705839 | etot = -16.9292595215155 878000 ekin = 2.12451961824681 | erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093 879000 ekin = 2.2716997631568 | erot = 2.70191568133045 | epot = -21.3119311913779 | etot = -16.3383157468906 880000 ekin = 2.68326313012635 | erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910293 881000 ekin = 2.87483307600209 | erot = 2.33652901733378 | epot = -21.3292700652532 | etot = -16.1179079719173 882000 ekin = 2.32758906799515 | erot = 2.16795489269515 | epot = -21.2584233833351 | etot = -16.7628794226448 883000 ekin = 2.35908631800799 | erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544 884000 ekin = 2.52269362644082 | erot = 2.25025361307444 | epot = -20.9641879640376 | etot = -16.1912407245223 885000 ekin = 2.84711898438829 | erot = 2.26506458535076 | epot = -20.9641383727442 | etot = -15.8519548030051 886000 ekin = 3.18322288605135 | erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206 887000 ekin = 2.68813414464724 | erot = 2.50204216522369 | epot = -21.067976555709 | etot = -15.8778002458381 888000 ekin = 2.15187544250472 | erot = 2.83221089603917 | epot = -21.1763900792301 | etot = -16.1923037406862 889000 ekin = 2.16956995574787 | erot = 2.20198656261183 | epot = -21.1017572530619 | etot = -16.7302007347022 890000 ekin = 1.78556825977743 | erot = 2.98410700070924 | epot = -21.186208638226 | etot = -16.4165333777394 891000 ekin = 1.64917016933854 | erot = 2.2775040392346 | epot = -21.3189640243097 | etot = -17.3922898157365 892000 ekin = 1.96583947510742 | erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928634 893000 ekin = 1.79314340564254 | erot = 1.84111074899918 | epot = -21.5470179462123 | etot = -17.9127637915706 894000 ekin = 2.81442382935654 | erot = 2.80759818283315 | epot = -21.6538835081476 | etot = -16.031861495958 895000 ekin = 2.0070369904664 | erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164962 896000 ekin = 1.6507008342202 | erot = 2.56296228195541 | epot = -21.8927812332096 | etot = -17.679118117034 897000 ekin = 1.78139405234358 | erot = 2.35356223356247 | epot = -22.0286409132692 | etot = -17.8936846273632 898000 ekin = 1.85207490030025 | erot = 2.39285557286479 | epot = -22.0495390022753 | etot = -17.8046085291103 899000 ekin = 1.66216066819287 | erot = 3.04222938639383 | epot = -21.9579747350568 | etot = -17.2535846804701 900000 ekin = 2.15165827067079 | erot = 2.62356927804176 | epot = -21.9156104880733 | etot = -17.1403829393607 901000 ekin = 2.41248642142908 | erot = 2.69714418093218 | epot = -21.9837417963999 | etot = -16.8741111940386 902000 ekin = 2.57545214239909 | erot = 2.40635843208184 | epot = -21.996436412966 | etot = -17.0146258384851 903000 ekin = 2.40335601179058 | erot = 2.40575417529011 | epot = -22.0230111828253 | etot = -17.2139009957446 904000 ekin = 1.99365997109403 | erot = 3.12264199705155 | epot = -22.0954468558153 | etot = -16.9791448876697 905000 ekin = 2.45160047861299 | erot = 2.11889478277437 | epot = -22.0620083174753 | etot = -17.491513056088 906000 ekin = 2.69446662881179 | erot = 1.66991631401457 | epot = -22.0555442490735 | etot = -17.6911613062472 907000 ekin = 2.57344988637111 | erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138 908000 ekin = 2.96467760769891 | erot = 2.40252252045293 | epot = -22.0191047803794 | etot = -16.6519046522276 909000 ekin = 3.12793409264581 | erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.813035209552 910000 ekin = 2.92206025021313 | erot = 3.50302372345589 | epot = -22.1277774480558 | etot = -15.7026934743868 911000 ekin = 1.85381948048669 | erot = 2.73401011795405 | epot = -22.1683975531304 | etot = -17.5805679546896 912000 ekin = 2.64405242900444 | erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.6929561993211 913000 ekin = 2.46824283660222 | erot = 2.03086335466052 | epot = -22.3203806242275 | etot = -17.8212744329648 914000 ekin = 2.01871966356281 | erot = 2.94283156821208 | epot = -22.3513452914152 | etot = -17.3897940596404 915000 ekin = 2.82676643872102 | erot = 2.11643553756711 | epot = -22.3640471312087 | etot = -17.4208451549205 916000 ekin = 2.54227707175729 | erot = 3.23335822897872 | epot = -22.4652663102875 | etot = -16.6896310095515 917000 ekin = 2.31676859881433 | erot = 2.24272005825761 | epot = -22.4635852813361 | etot = -17.9040966242641 918000 ekin = 2.08681780124232 | erot = 2.05685815910104 | epot = -22.3748058531194 | etot = -18.231129892776 919000 ekin = 2.60282015977208 | erot = 2.38968293687317 | epot = -22.3822670579485 | etot = -17.3897639613033 920000 ekin = 3.21847224306531 | erot = 2.75010700480467 | epot = -22.4646189595793 | etot = -16.4960397117093 921000 ekin = 2.67829101318105 | erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998 922000 ekin = 1.43283799739774 | erot = 1.5210967069851 | epot = -22.5925015236451 | etot = -19.6385668192623 923000 ekin = 1.69052063428542 | erot = 1.88300391650268 | epot = -22.66377714455 | etot = -19.0902525937619 924000 ekin = 2.14340021014736 | erot = 1.52248843908133 | epot = -22.6402388027506 | etot = -18.9743501535219 925000 ekin = 2.26091939109784 | erot = 1.33050454776919 | epot = -22.5227280014395 | etot = -18.9313040625724 926000 ekin = 2.00930540350536 | erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277 927000 ekin = 2.5328908262125 | erot = 1.99783542507571 | epot = -22.5727269691716 | etot = -18.0420007178834 928000 ekin = 2.57275295957812 | erot = 2.50503787417692 | epot = -22.7397714760282 | etot = -17.6619806422732 929000 ekin = 2.66131598383108 | erot = 1.82871097568714 | epot = -22.7889092091996 | etot = -18.2988822496813 930000 ekin = 2.41369096322635 | erot = 2.00598415451169 | epot = -22.802343205586 | etot = -18.3826680878479 931000 ekin = 3.02636364754007 | erot = 2.11596225016102 | epot = -22.7562575819635 | etot = -17.6139316842624 932000 ekin = 2.34573343934799 | erot = 1.88269819474442 | epot = -22.8028018252265 | etot = -18.5743701911341 933000 ekin = 2.16951834533283 | erot = 2.85677231086966 | epot = -22.8240172791918 | etot = -17.7977266229894 934000 ekin = 2.17177152489559 | erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727 935000 ekin = 2.34485090948927 | erot = 2.23417606918542 | epot = -22.85888707632 | etot = -18.2798600976453 936000 ekin = 2.28188124919414 | erot = 2.53015822921571 | epot = -22.9782518612072 | etot = -18.1662123827973 937000 ekin = 2.30619254942948 | erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457 938000 ekin = 2.44229226509269 | erot = 2.00737414808354 | epot = -23.1363676072135 | etot = -18.6867011940373 939000 ekin = 2.97744015155648 | erot = 2.10212870842129 | epot = -23.1206613400026 | etot = -18.0410924800248 940000 ekin = 3.7421966126526 | erot = 2.68184060115532 | epot = -23.0494489680041 | etot = -16.6254117541962 941000 ekin = 3.11307007541058 | erot = 2.28700344636989 | epot = -22.9451834918749 | etot = -17.5451099700944 942000 ekin = 3.46654816859627 | erot = 1.87509182259239 | epot = -22.9048558084883 | etot = -17.5632158172997 943000 ekin = 3.79224818385642 | erot = 2.70927084823341 | epot = -22.8698482349085 | etot = -16.3683292028187 944000 ekin = 2.65995525590795 | erot = 2.74912726816421 | epot = -22.8317889960132 | etot = -17.422706471941 945000 ekin = 2.54659137616624 | erot = 2.02239421261016 | epot = -22.725938832337 | etot = -18.1569532435606 946000 ekin = 2.46388617435412 | erot = 1.67037983156325 | epot = -22.5545307163886 | etot = -18.4202647104712 947000 ekin = 2.40803821488281 | erot = 1.99424876436282 | epot = -22.4581247656852 | etot = -18.0558377864396 948000 ekin = 3.53604042034896 | erot = 2.5799787743484 | epot = -22.3226574127032 | etot = -16.2066382180059 949000 ekin = 2.9885427180707 | erot = 2.43476486608199 | epot = -22.1081978358245 | etot = -16.6848902516719 950000 ekin = 1.85098760333696 | erot = 3.01138499180169 | epot = -21.9481390655564 | etot = -17.0857664704178 951000 ekin = 2.24140231384639 | erot = 2.36101456496683 | epot = -21.9054305662226 | etot = -17.3030136874094 952000 ekin = 2.17674596142229 | erot = 1.66164476273624 | epot = -21.8857446244282 | etot = -18.0473539002697 953000 ekin = 2.32434436644842 | erot = 1.96780923551529 | epot = -21.8640893071839 | etot = -17.5719357052202 954000 ekin = 1.49071594272053 | erot = 3.34931219540536 | epot = -21.7966718941877 | etot = -16.9566437560618 955000 ekin = 1.88457697665867 | erot = 2.69006961792184 | epot = -21.7221575712774 | etot = -17.1475109766969 956000 ekin = 1.69307087749047 | erot = 2.16469646035311 | epot = -21.6721199805375 | etot = -17.8143526426939 957000 ekin = 1.73487330688787 | erot = 1.64307450157791 | epot = -21.6559256952542 | etot = -18.2779778867884 958000 ekin = 1.60385894866933 | erot = 2.19168737006629 | epot = -21.6476897105174 | etot = -17.8521433917818 959000 ekin = 2.59262245343361 | erot = 2.48219361032085 | epot = -21.6596277279705 | etot = -16.584811664216 960000 ekin = 2.55386671368679 | erot = 2.05771846301768 | epot = -21.6626200672137 | etot = -17.0510348905092 961000 ekin = 2.27765806186204 | erot = 2.17958354193564 | epot = -21.6544957188757 | etot = -17.1972541150781 962000 ekin = 1.66004639932187 | erot = 3.51004740828815 | epot = -21.6650529510448 | etot = -16.4949591434348 963000 ekin = 1.98935936955203 | erot = 1.50490949194663 | epot = -21.6088711497268 | etot = -18.1146022882282 964000 ekin = 2.17983717879189 | erot = 2.29031074234418 | epot = -21.5586262428097 | etot = -17.0884783216737 965000 ekin = 2.10787439045543 | erot = 2.32210778851089 | epot = -21.5497920382512 | etot = -17.1198098592848 966000 ekin = 3.1408040905672 | erot = 3.41823133718859 | epot = -21.5836404263087 | etot = -15.0246049985529 967000 ekin = 3.0568623124503 | erot = 2.17332066321312 | epot = -21.5260931467357 | etot = -16.2959101710723 968000 ekin = 2.05064192877793 | erot = 2.14124924922395 | epot = -21.4479972163208 | etot = -17.2561060383189 969000 ekin = 2.21517858837653 | erot = 2.21735686304379 | epot = -21.3822587820383 | etot = -16.9497233306179 970000 ekin = 2.44665062708038 | erot = 2.63919176763313 | epot = -21.3192840477867 | etot = -16.2334416530732 971000 ekin = 2.47241679333996 | erot = 2.68621090896416 | epot = -21.3036698600043 | etot = -16.1450421577002 972000 ekin = 3.18976408247807 | erot = 2.45901954667695 | epot = -21.2523934460447 | etot = -15.6036098168897 973000 ekin = 3.35475115149159 | erot = 2.61012752320777 | epot = -21.183068859057 | etot = -15.2181901843576 974000 ekin = 2.71127807449815 | erot = 2.1297435585203 | epot = -21.0816906098712 | etot = -16.2406689768527 975000 ekin = 1.81295894463494 | erot = 2.07595649769211 | epot = -20.9964165264668 | etot = -17.1075010841398 976000 ekin = 2.3761992679076 | erot = 1.37981441384236 | epot = -20.8930101654835 | etot = -17.1369964837335 977000 ekin = 2.85555210767403 | erot = 3.03619369635209 | epot = -21.0095574945916 | etot = -15.1178116905655 978000 ekin = 3.13849116757389 | erot = 3.01118356119965 | epot = -21.0732326779662 | etot = -14.9235579491927 979000 ekin = 3.64170438280054 | erot = 2.46121267957824 | epot = -20.9593695826043 | etot = -14.8564525202255 980000 ekin = 3.43680535726821 | erot = 3.27333588575054 | epot = -20.9004670674902 | etot = -14.1903258244714 981000 ekin = 2.95806185202903 | erot = 2.46811293942084 | epot = -20.98680384597 | etot = -15.5606290545201 982000 ekin = 2.05823037945997 | erot = 2.23573651589998 | epot = -21.0420814071853 | etot = -16.7481145118254 983000 ekin = 2.5553610304344 | erot = 1.97272050888113 | epot = -21.0434200461187 | etot = -16.5153385068031 984000 ekin = 2.32140326985734 | erot = 2.58284655378619 | epot = -21.0826601835728 | etot = -16.1784103599293 985000 ekin = 2.30327577152247 | erot = 3.01569210622986 | epot = -21.1731422974946 | etot = -15.8541744197423 986000 ekin = 2.0247579133688 | erot = 2.17885674714072 | epot = -21.2745593334951 | etot = -17.0709446729856 987000 ekin = 2.38610984160001 | erot = 1.60437579739601 | epot = -21.2569575649581 | etot = -17.2664719259621 988000 ekin = 2.73926231299059 | erot = 2.71146350841209 | epot = -21.1552791211024 | etot = -15.7045532996998 989000 ekin = 2.26697151561908 | erot = 2.87750604798637 | epot = -21.0937789068057 | etot = -15.9493013432003 990000 ekin = 2.20943106152859 | erot = 2.59684886899362 | epot = -21.0203331776817 | etot = -16.2140532471594 991000 ekin = 2.18249266283081 | erot = 2.5464965741117 | epot = -20.9130337682104 | etot = -16.1840445312678 992000 ekin = 1.6979885228163 | erot = 2.49592807829765 | epot = -20.9758495875099 | etot = -16.7819329863959 993000 ekin = 1.37413745875443 | erot = 1.97736806672933 | epot = -21.0653195519546 | etot = -17.7138140264709 994000 ekin = 1.46489942286098 | erot = 2.9578292103502 | epot = -21.1261867461739 | etot = -16.7034581129628 995000 ekin = 2.313206084368 | erot = 1.68064795849454 | epot = -21.1907262676308 | etot = -17.1968722247682 996000 ekin = 2.91635623044139 | erot = 2.86817278212845 | epot = -21.1749728841881 | etot = -15.3904438716183 997000 ekin = 3.14117227050211 | erot = 2.13892951607982 | epot = -21.1714996184257 | etot = -15.8913978318438 998000 ekin = 2.24297046385175 | erot = 3.02327291553882 | epot = -21.1032039558863 | etot = -15.8369605764957 999000 ekin = 2.61553981530106 | erot = 1.73872891845711 | epot = -21.0217257279765 | etot = -16.6674569942184 1000000 ekin = 2.34012577497833 | erot = 2.86436388995813 | epot = -21.020156604404 | etot = -15.8156669394675 1000000 0.10400559 -1.3746133 0.060853481 -1.1675019 -8.3808461e-05 Loop time of 39.3636 on 4 procs for 1000000 steps with 16 atoms Performance: 21949.237 tau/day, 25404.210 timesteps/s 99.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71602 | 15.145 | 28.607 | 317.4 | 38.47 Bond | 0.090624 | 0.44555 | 0.74546 | 44.3 | 1.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0699 | 2.2587 | 2.5059 | 10.9 | 5.74 Output | 3.0994e-05 | 4.0352e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.21689 | 2.7926 | 5.2575 | 132.2 | 7.09 Other | | 18.72 | | | 47.56 Nlocal: 4 ave 8 max 0 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 11 ave 14 max 8 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 46 ave 89 max 0 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 184 Ave neighs/atom = 11.5 Ave special neighs/atom = 3.75 Neighbor list builds = 0 Dangerous builds = 0 #write_restart config.${number}.* Total wall time: 0:00:39 diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp index 96f86d605..99f490f3f 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.cpp +++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp @@ -1,1199 +1,1225 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ #include #include #include #include #include "pair_oxdna_hbond.h" #include "mf_oxdna.h" #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" #include "update.h" #include "integrate.h" #include "math_const.h" #include "memory.h" #include "error.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" using namespace LAMMPS_NS; using namespace MathConst; using namespace MFOxdna; +// sequence-specific base-pairing strength +// A:0 C:1 G:2 T:3, 5'- (i,j) -3' +static const double alpha[4][4] = +{{1.00000,1.00000,1.00000,0.82915}, + {1.00000,1.00000,1.15413,1.00000}, + {1.00000,1.15413,1.00000,1.00000}, + {0.82915,1.00000,1.00000,1.00000}}; + /* ---------------------------------------------------------------------- */ PairOxdnaHbond::PairOxdnaHbond(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; } /* ---------------------------------------------------------------------- */ PairOxdnaHbond::~PairOxdnaHbond() { if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(epsilon_hb); memory->destroy(a_hb); memory->destroy(cut_hb_0); memory->destroy(cut_hb_c); memory->destroy(cut_hb_lo); memory->destroy(cut_hb_hi); memory->destroy(cut_hb_lc); memory->destroy(cut_hb_hc); memory->destroy(b_hb_lo); memory->destroy(b_hb_hi); memory->destroy(shift_hb); memory->destroy(a_hb1); memory->destroy(theta_hb1_0); memory->destroy(dtheta_hb1_ast); memory->destroy(b_hb1); memory->destroy(dtheta_hb1_c); memory->destroy(a_hb2); memory->destroy(theta_hb2_0); memory->destroy(dtheta_hb2_ast); memory->destroy(b_hb2); memory->destroy(dtheta_hb2_c); memory->destroy(a_hb3); memory->destroy(theta_hb3_0); memory->destroy(dtheta_hb3_ast); memory->destroy(b_hb3); memory->destroy(dtheta_hb3_c); memory->destroy(a_hb4); memory->destroy(theta_hb4_0); memory->destroy(dtheta_hb4_ast); memory->destroy(b_hb4); memory->destroy(dtheta_hb4_c); memory->destroy(a_hb7); memory->destroy(theta_hb7_0); memory->destroy(dtheta_hb7_ast); memory->destroy(b_hb7); memory->destroy(dtheta_hb7_c); memory->destroy(a_hb8); memory->destroy(theta_hb8_0); memory->destroy(dtheta_hb8_ast); memory->destroy(b_hb8); memory->destroy(dtheta_hb8_c); } } /* ---------------------------------------------------------------------- compute function for oxDNA pair interactions hb=hydrogen bonding site ------------------------------------------------------------------------- */ void PairOxdnaHbond::compute(int eflag, int vflag) { double delf[3],delta[3],deltb[3]; // force, torque increment; double evdwl,fpair,finc,tpair,factor_lj; double delr_hb[3],delr_hb_norm[3],rsq_hb,r_hb,rinv_hb; double theta1,t1dir[3],cost1; double theta2,t2dir[3],cost2; double theta3,t3dir[3],cost3; double theta4,t4dir[3],cost4; double theta7,t7dir[3],cost7; double theta8,t8dir[3],cost8; // distance COM-hbonding site double d_chb=+0.4; // vectors COM-h-bonding site in lab frame double ra_chb[3],rb_chb[3]; // quaternions and Cartesian unit vectors in lab frame double *qa,ax[3],ay[3],az[3]; double *qb,bx[3],by[3],bz[3]; double **x = atom->x; double **f = atom->f; double **torque = atom->torque; int *type = atom->type; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; int *alist,*blist,*numneigh,**firstneigh; double *special_lj = force->special_lj; AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); AtomVecEllipsoid::Bonus *bonus = avec->bonus; int a,b,ia,ib,anum,bnum,atype,btype; double f1,f4t1,f4t4,f4t2,f4t3,f4t7,f4t8; double df1,df4t1,df4t4,df4t2,df4t3,df4t7,df4t8; evdwl = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; anum = list->inum; alist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; // loop over pair interaction neighbours of my atoms for (ia = 0; ia < anum; ia++) { a = alist[ia]; atype = type[a]; qa=bonus[a].quat; MathExtra::q_to_exyz(qa,ax,ay,az); ra_chb[0] = d_chb*ax[0]; ra_chb[1] = d_chb*ax[1]; ra_chb[2] = d_chb*ax[2]; blist = firstneigh[a]; bnum = numneigh[a]; for (ib = 0; ib < bnum; ib++) { b = blist[ib]; factor_lj = special_lj[sbmask(b)]; // = 0 for nearest neighbours b &= NEIGHMASK; btype = type[b]; qb=bonus[b].quat; MathExtra::q_to_exyz(qb,bx,by,bz); rb_chb[0] = d_chb*bx[0]; rb_chb[1] = d_chb*bx[1]; rb_chb[2] = d_chb*bx[2]; // vector h-bonding site b to a delr_hb[0] = x[a][0] + ra_chb[0] - x[b][0] - rb_chb[0]; delr_hb[1] = x[a][1] + ra_chb[1] - x[b][1] - rb_chb[1]; delr_hb[2] = x[a][2] + ra_chb[2] - x[b][2] - rb_chb[2]; rsq_hb = delr_hb[0]*delr_hb[0] + delr_hb[1]*delr_hb[1] + delr_hb[2]*delr_hb[2]; r_hb = sqrt(rsq_hb); rinv_hb = 1.0/r_hb; delr_hb_norm[0] = delr_hb[0] * rinv_hb; delr_hb_norm[1] = delr_hb[1] * rinv_hb; delr_hb_norm[2] = delr_hb[2] * rinv_hb; f1 = F1(r_hb, epsilon_hb[atype][btype], a_hb[atype][btype], cut_hb_0[atype][btype], cut_hb_lc[atype][btype], cut_hb_hc[atype][btype], cut_hb_lo[atype][btype], cut_hb_hi[atype][btype], b_hb_lo[atype][btype], b_hb_hi[atype][btype], shift_hb[atype][btype]); // early rejection criterium if (f1) { cost1 = -1.0*MathExtra::dot3(ax,bx); if (cost1 > 1.0) cost1 = 1.0; if (cost1 < -1.0) cost1 = -1.0; theta1 = acos(cost1); f4t1 = F4(theta1, a_hb1[atype][btype], theta_hb1_0[atype][btype], dtheta_hb1_ast[atype][btype], b_hb1[atype][btype], dtheta_hb1_c[atype][btype]); // early rejection criterium if (f4t1) { cost2 = -1.0*MathExtra::dot3(ax,delr_hb_norm); if (cost2 > 1.0) cost2 = 1.0; if (cost2 < -1.0) cost2 = -1.0; theta2 = acos(cost2); f4t2 = F4(theta2, a_hb2[atype][btype], theta_hb2_0[atype][btype], dtheta_hb2_ast[atype][btype], b_hb2[atype][btype], dtheta_hb2_c[atype][btype]); // early rejection criterium if (f4t2) { cost3 = MathExtra::dot3(bx,delr_hb_norm); if (cost3 > 1.0) cost3 = 1.0; if (cost3 < -1.0) cost3 = -1.0; theta3 = acos(cost3); f4t3 = F4(theta3, a_hb3[atype][btype], theta_hb3_0[atype][btype], dtheta_hb3_ast[atype][btype], b_hb3[atype][btype], dtheta_hb3_c[atype][btype]); // early rejection criterium if (f4t3) { cost4 = MathExtra::dot3(az,bz); if (cost4 > 1.0) cost4 = 1.0; if (cost4 < -1.0) cost4 = -1.0; theta4 = acos(cost4); f4t4 = F4(theta4, a_hb4[atype][btype], theta_hb4_0[atype][btype], dtheta_hb4_ast[atype][btype], b_hb4[atype][btype], dtheta_hb4_c[atype][btype]); // early rejection criterium if (f4t4) { cost7 = -1.0*MathExtra::dot3(az,delr_hb_norm); if (cost7 > 1.0) cost7 = 1.0; if (cost7 < -1.0) cost7 = -1.0; theta7 = acos(cost7); f4t7 = F4(theta7, a_hb7[atype][btype], theta_hb7_0[atype][btype], dtheta_hb7_ast[atype][btype], b_hb7[atype][btype], dtheta_hb7_c[atype][btype]); // early rejection criterium if (f4t7) { cost8 = MathExtra::dot3(bz,delr_hb_norm); if (cost8 > 1.0) cost8 = 1.0; if (cost8 < -1.0) cost8 = -1.0; theta8 = acos(cost8); f4t8 = F4(theta8, a_hb8[atype][btype], theta_hb8_0[atype][btype], dtheta_hb8_ast[atype][btype], b_hb8[atype][btype], dtheta_hb8_c[atype][btype]); evdwl = f1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; // early rejection criterium if (evdwl) { df1 = DF1(r_hb, epsilon_hb[atype][btype], a_hb[atype][btype], cut_hb_0[atype][btype], cut_hb_lc[atype][btype], cut_hb_hc[atype][btype], cut_hb_lo[atype][btype], cut_hb_hi[atype][btype], b_hb_lo[atype][btype], b_hb_hi[atype][btype]); df4t1 = DF4(theta1, a_hb1[atype][btype], theta_hb1_0[atype][btype], dtheta_hb1_ast[atype][btype], b_hb1[atype][btype], dtheta_hb1_c[atype][btype])/sin(theta1); df4t2 = DF4(theta2, a_hb2[atype][btype], theta_hb2_0[atype][btype], dtheta_hb2_ast[atype][btype], b_hb2[atype][btype], dtheta_hb2_c[atype][btype])/sin(theta2); df4t3 = DF4(theta3, a_hb3[atype][btype], theta_hb3_0[atype][btype], dtheta_hb3_ast[atype][btype], b_hb3[atype][btype], dtheta_hb3_c[atype][btype])/sin(theta3); df4t4 = DF4(theta4, a_hb4[atype][btype], theta_hb4_0[atype][btype], dtheta_hb4_ast[atype][btype], b_hb4[atype][btype], dtheta_hb4_c[atype][btype])/sin(theta4); df4t7 = DF4(theta7, a_hb7[atype][btype], theta_hb7_0[atype][btype], dtheta_hb7_ast[atype][btype], b_hb7[atype][btype], dtheta_hb7_c[atype][btype])/sin(theta7); df4t8 = DF4(theta8, a_hb8[atype][btype], theta_hb8_0[atype][btype], dtheta_hb8_ast[atype][btype], b_hb8[atype][btype], dtheta_hb8_c[atype][btype])/sin(theta8); // force, torque and virial contribution for forces between h-bonding sites fpair = 0.0; delf[0] = 0.0; delf[1] = 0.0; delf[2] = 0.0; delta[0] = 0.0; delta[1] = 0.0; delta[2] = 0.0; deltb[0] = 0.0; deltb[1] = 0.0; deltb[2] = 0.0; // radial force finc = -df1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; fpair += finc; delf[0] += delr_hb[0] * finc; delf[1] += delr_hb[1] * finc; delf[2] += delr_hb[2] * finc; // theta2 force if (theta2) { finc = -f1 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj; fpair += finc; delf[0] += (delr_hb_norm[0]*cost2 + ax[0]) * finc; delf[1] += (delr_hb_norm[1]*cost2 + ax[1]) * finc; delf[2] += (delr_hb_norm[2]*cost2 + ax[2]) * finc; } // theta3 force if (theta3) { finc = -f1 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * rinv_hb * factor_lj; fpair += finc; delf[0] += (delr_hb_norm[0]*cost3 - bx[0]) * finc; delf[1] += (delr_hb_norm[1]*cost3 - bx[1]) * finc; delf[2] += (delr_hb_norm[2]*cost3 - bx[2]) * finc; } // theta7 force if (theta7) { finc = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * rinv_hb * factor_lj; fpair += finc; delf[0] += (delr_hb_norm[0]*cost7 + az[0]) * finc; delf[1] += (delr_hb_norm[1]*cost7 + az[1]) * finc; delf[2] += (delr_hb_norm[2]*cost7 + az[2]) * finc; } // theta8 force if (theta8) { finc = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * rinv_hb * factor_lj; fpair += finc; delf[0] += (delr_hb_norm[0]*cost8 - bz[0]) * finc; delf[1] += (delr_hb_norm[1]*cost8 - bz[1]) * finc; delf[2] += (delr_hb_norm[2]*cost8 - bz[2]) * finc; } // increment forces and torques f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; MathExtra::cross3(ra_chb,delf,delta); torque[a][0] += delta[0]; torque[a][1] += delta[1]; torque[a][2] += delta[2]; if (newton_pair || b < nlocal) { f[b][0] -= delf[0]; f[b][1] -= delf[1]; f[b][2] -= delf[2]; MathExtra::cross3(rb_chb,delf,deltb); torque[b][0] -= deltb[0]; torque[b][1] -= deltb[1]; torque[b][2] -= deltb[2]; } // increment energy and virial if (evflag) ev_tally(a,b,nlocal,newton_pair,evdwl,0.0,fpair,delr_hb[0],delr_hb[1],delr_hb[2]); // pure torques not expressible as r x f delta[0] = 0.0; delta[1] = 0.0; delta[2] = 0.0; deltb[0] = 0.0; deltb[1] = 0.0; deltb[2] = 0.0; // theta1 torque if (theta1) { tpair = -f1 * df4t1 * f4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; MathExtra::cross3(ax,bx,t1dir); delta[0] += t1dir[0]*tpair; delta[1] += t1dir[1]*tpair; delta[2] += t1dir[2]*tpair; deltb[0] += t1dir[0]*tpair; deltb[1] += t1dir[1]*tpair; deltb[2] += t1dir[2]*tpair; } // theta2 torque if (theta2) { tpair = -f1 * f4t1 * df4t2 * f4t3 * f4t4 * f4t7 * f4t8 * factor_lj; MathExtra::cross3(ax,delr_hb_norm,t2dir); delta[0] += t2dir[0]*tpair; delta[1] += t2dir[1]*tpair; delta[2] += t2dir[2]*tpair; } // theta3 torque if (theta3) { tpair = -f1 * f4t1 * f4t2 * df4t3 * f4t4 * f4t7 * f4t8 * factor_lj; MathExtra::cross3(bx,delr_hb_norm,t3dir); deltb[0] += t3dir[0]*tpair; deltb[1] += t3dir[1]*tpair; deltb[2] += t3dir[2]*tpair; } // theta4 torque if (theta4) { tpair = -f1 * f4t1 * f4t2 * f4t3 * df4t4 * f4t7 * f4t8 * factor_lj; MathExtra::cross3(bz,az,t4dir); delta[0] += t4dir[0]*tpair; delta[1] += t4dir[1]*tpair; delta[2] += t4dir[2]*tpair; deltb[0] += t4dir[0]*tpair; deltb[1] += t4dir[1]*tpair; deltb[2] += t4dir[2]*tpair; } // theta7 torque if (theta7) { tpair = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * df4t7 * f4t8 * factor_lj; MathExtra::cross3(az,delr_hb_norm,t7dir); delta[0] += t7dir[0]*tpair; delta[1] += t7dir[1]*tpair; delta[2] += t7dir[2]*tpair; } // theta8 torque if (theta8) { tpair = -f1 * f4t1 * f4t2 * f4t3 * f4t4 * f4t7 * df4t8 * factor_lj; MathExtra::cross3(bz,delr_hb_norm,t8dir); deltb[0] += t8dir[0]*tpair; deltb[1] += t8dir[1]*tpair; deltb[2] += t8dir[2]*tpair; } // increment torques torque[a][0] += delta[0]; torque[a][1] += delta[1]; torque[a][2] += delta[2]; if (newton_pair || b < nlocal) { torque[b][0] -= deltb[0]; torque[b][1] -= deltb[1]; torque[b][2] -= deltb[2]; } } } } } } } }// end early rejection criteria } } if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ void PairOxdnaHbond::allocate() { allocated = 1; int n = atom->ntypes; memory->create(setflag,n+1,n+1,"pair:setflag"); for (int i = 1; i <= n; i++) for (int j = i; j <= n; j++) setflag[i][j] = 0; memory->create(cutsq,n+1,n+1,"pair:cutsq"); memory->create(epsilon_hb,n+1,n+1,"pair:epsilon_hb"); memory->create(a_hb,n+1,n+1,"pair:a_hb"); memory->create(cut_hb_0,n+1,n+1,"pair:cut_hb_0"); memory->create(cut_hb_c,n+1,n+1,"pair:cut_hb_c"); memory->create(cut_hb_lo,n+1,n+1,"pair:cut_hb_lo"); memory->create(cut_hb_hi,n+1,n+1,"pair:cut_hb_hi"); memory->create(cut_hb_lc,n+1,n+1,"pair:cut_hb_lc"); memory->create(cut_hb_hc,n+1,n+1,"pair:cut_hb_hc"); memory->create(b_hb_lo,n+1,n+1,"pair:b_hb_lo"); memory->create(b_hb_hi,n+1,n+1,"pair:b_hb_hi"); memory->create(shift_hb,n+1,n+1,"pair:shift_hb"); memory->create(cutsq_hb_hc,n+1,n+1,"pair:cutsq_hb_hc"); memory->create(a_hb1,n+1,n+1,"pair:a_hb1"); memory->create(theta_hb1_0,n+1,n+1,"pair:theta_hb1_0"); memory->create(dtheta_hb1_ast,n+1,n+1,"pair:dtheta_hb1_ast"); memory->create(b_hb1,n+1,n+1,"pair:b_hb1"); memory->create(dtheta_hb1_c,n+1,n+1,"pair:dtheta_hb1_c"); memory->create(a_hb2,n+1,n+1,"pair:a_hb2"); memory->create(theta_hb2_0,n+1,n+1,"pair:theta_hb2_0"); memory->create(dtheta_hb2_ast,n+1,n+1,"pair:dtheta_hb2_ast"); memory->create(b_hb2,n+1,n+1,"pair:b_hb2"); memory->create(dtheta_hb2_c,n+1,n+1,"pair:dtheta_hb2_c"); memory->create(a_hb3,n+1,n+1,"pair:a_hb3"); memory->create(theta_hb3_0,n+1,n+1,"pair:theta_hb3_0"); memory->create(dtheta_hb3_ast,n+1,n+1,"pair:dtheta_hb3_ast"); memory->create(b_hb3,n+1,n+1,"pair:b_hb3"); memory->create(dtheta_hb3_c,n+1,n+1,"pair:dtheta_hb3_c"); memory->create(a_hb4,n+1,n+1,"pair:a_hb4"); memory->create(theta_hb4_0,n+1,n+1,"pair:theta_hb4_0"); memory->create(dtheta_hb4_ast,n+1,n+1,"pair:dtheta_hb4_ast"); memory->create(b_hb4,n+1,n+1,"pair:b_hb4"); memory->create(dtheta_hb4_c,n+1,n+1,"pair:dtheta_hb4_c"); memory->create(a_hb7,n+1,n+1,"pair:a_hb7"); memory->create(theta_hb7_0,n+1,n+1,"pair:theta_hb7_0"); memory->create(dtheta_hb7_ast,n+1,n+1,"pair:dtheta_hb7_ast"); memory->create(b_hb7,n+1,n+1,"pair:b_hb7"); memory->create(dtheta_hb7_c,n+1,n+1,"pair:dtheta_hb7_c"); memory->create(a_hb8,n+1,n+1,"pair:a_hb8"); memory->create(theta_hb8_0,n+1,n+1,"pair:theta_hb8_0"); memory->create(dtheta_hb8_ast,n+1,n+1,"pair:dtheta_hb8_ast"); memory->create(b_hb8,n+1,n+1,"pair:b_hb8"); memory->create(dtheta_hb8_c,n+1,n+1,"pair:dtheta_hb8_c"); } /* ---------------------------------------------------------------------- global settings ------------------------------------------------------------------------- */ void PairOxdnaHbond::settings(int narg, char **arg) { if (narg != 0) error->all(FLERR,"Illegal pair_style command"); } /* ---------------------------------------------------------------------- set coeffs for one or more type pairs ------------------------------------------------------------------------- */ void PairOxdnaHbond::coeff(int narg, char **arg) { int count; - if (narg != 26) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond"); + if (narg != 27) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); // h-bonding interaction count = 0; double epsilon_hb_one, a_hb_one, cut_hb_0_one, cut_hb_c_one, cut_hb_lo_one, cut_hb_hi_one; double b_hb_lo_one, b_hb_hi_one, cut_hb_lc_one, cut_hb_hc_one, tmp, shift_hb_one; double a_hb1_one, theta_hb1_0_one, dtheta_hb1_ast_one; double b_hb1_one, dtheta_hb1_c_one; double a_hb2_one, theta_hb2_0_one, dtheta_hb2_ast_one; double b_hb2_one, dtheta_hb2_c_one; double a_hb3_one, theta_hb3_0_one, dtheta_hb3_ast_one; double b_hb3_one, dtheta_hb3_c_one; double a_hb4_one, theta_hb4_0_one, dtheta_hb4_ast_one; double b_hb4_one, dtheta_hb4_c_one; double a_hb7_one, theta_hb7_0_one, dtheta_hb7_ast_one; double b_hb7_one, dtheta_hb7_c_one; double a_hb8_one, theta_hb8_0_one, dtheta_hb8_ast_one; double b_hb8_one, dtheta_hb8_c_one; - epsilon_hb_one = force->numeric(FLERR,arg[2]); - a_hb_one = force->numeric(FLERR,arg[3]); - cut_hb_0_one = force->numeric(FLERR,arg[4]); - cut_hb_c_one = force->numeric(FLERR,arg[5]); - cut_hb_lo_one = force->numeric(FLERR,arg[6]); - cut_hb_hi_one = force->numeric(FLERR,arg[7]); + if (strcmp(arg[2], "seqav") != 0 && strcmp(arg[2], "seqdep") != 0) { + error->all(FLERR,"Incorrect setting, select seqav or seqdep in oxdna/hbond"); + } + if (strcmp(arg[2],"seqav") == 0) seqdepflag = 0; + if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1; + + epsilon_hb_one = force->numeric(FLERR,arg[3]); + a_hb_one = force->numeric(FLERR,arg[4]); + cut_hb_0_one = force->numeric(FLERR,arg[5]); + cut_hb_c_one = force->numeric(FLERR,arg[6]); + cut_hb_lo_one = force->numeric(FLERR,arg[7]); + cut_hb_hi_one = force->numeric(FLERR,arg[8]); - a_hb1_one = force->numeric(FLERR,arg[8]); - theta_hb1_0_one = force->numeric(FLERR,arg[9]); - dtheta_hb1_ast_one = force->numeric(FLERR,arg[10]); + a_hb1_one = force->numeric(FLERR,arg[9]); + theta_hb1_0_one = force->numeric(FLERR,arg[10]); + dtheta_hb1_ast_one = force->numeric(FLERR,arg[11]); - a_hb2_one = force->numeric(FLERR,arg[11]); - theta_hb2_0_one = force->numeric(FLERR,arg[12]); - dtheta_hb2_ast_one = force->numeric(FLERR,arg[13]); + a_hb2_one = force->numeric(FLERR,arg[12]); + theta_hb2_0_one = force->numeric(FLERR,arg[13]); + dtheta_hb2_ast_one = force->numeric(FLERR,arg[14]); - a_hb3_one = force->numeric(FLERR,arg[14]); - theta_hb3_0_one = force->numeric(FLERR,arg[15]); - dtheta_hb3_ast_one = force->numeric(FLERR,arg[16]); + a_hb3_one = force->numeric(FLERR,arg[15]); + theta_hb3_0_one = force->numeric(FLERR,arg[16]); + dtheta_hb3_ast_one = force->numeric(FLERR,arg[17]); - a_hb4_one = force->numeric(FLERR,arg[17]); - theta_hb4_0_one = force->numeric(FLERR,arg[18]); - dtheta_hb4_ast_one = force->numeric(FLERR,arg[19]); + a_hb4_one = force->numeric(FLERR,arg[18]); + theta_hb4_0_one = force->numeric(FLERR,arg[19]); + dtheta_hb4_ast_one = force->numeric(FLERR,arg[20]); - a_hb7_one = force->numeric(FLERR,arg[20]); - theta_hb7_0_one = force->numeric(FLERR,arg[21]); - dtheta_hb7_ast_one = force->numeric(FLERR,arg[22]); + a_hb7_one = force->numeric(FLERR,arg[21]); + theta_hb7_0_one = force->numeric(FLERR,arg[22]); + dtheta_hb7_ast_one = force->numeric(FLERR,arg[23]); - a_hb8_one = force->numeric(FLERR,arg[23]); - theta_hb8_0_one = force->numeric(FLERR,arg[24]); - dtheta_hb8_ast_one = force->numeric(FLERR,arg[25]); + a_hb8_one = force->numeric(FLERR,arg[24]); + theta_hb8_0_one = force->numeric(FLERR,arg[25]); + dtheta_hb8_ast_one = force->numeric(FLERR,arg[26]); b_hb_lo_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* 2*a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))* (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))/ (4*((1-exp(-a_hb_one*(cut_hb_lo_one -cut_hb_0_one)))* (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))- (1-exp(-a_hb_one*(cut_hb_c_one -cut_hb_0_one)))* (1-exp(-a_hb_one*(cut_hb_c_one-cut_hb_0_one))))); cut_hb_lc_one = cut_hb_lo_one - a_hb_one*exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one))* (1-exp(-a_hb_one*(cut_hb_lo_one-cut_hb_0_one)))/b_hb_lo_one; b_hb_hi_one = 2*a_hb_one*exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one))* 2*a_hb_one*exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one))* (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))* (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))/ (4*((1-exp(-a_hb_one*(cut_hb_hi_one -cut_hb_0_one)))* (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))- (1-exp(-a_hb_one*(cut_hb_c_one -cut_hb_0_one)))* (1-exp(-a_hb_one*(cut_hb_c_one-cut_hb_0_one))))); cut_hb_hc_one = cut_hb_hi_one - a_hb_one*exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one))* (1-exp(-a_hb_one*(cut_hb_hi_one-cut_hb_0_one)))/b_hb_hi_one; tmp = 1 - exp(-(cut_hb_c_one-cut_hb_0_one) * a_hb_one); shift_hb_one = epsilon_hb_one * tmp * tmp; b_hb1_one = a_hb1_one*a_hb1_one*dtheta_hb1_ast_one*dtheta_hb1_ast_one/(1-a_hb1_one*dtheta_hb1_ast_one*dtheta_hb1_ast_one); dtheta_hb1_c_one = 1/(a_hb1_one*dtheta_hb1_ast_one); b_hb2_one = a_hb2_one*a_hb2_one*dtheta_hb2_ast_one*dtheta_hb2_ast_one/(1-a_hb2_one*dtheta_hb2_ast_one*dtheta_hb2_ast_one); dtheta_hb2_c_one = 1/(a_hb2_one*dtheta_hb2_ast_one); b_hb3_one = a_hb3_one*a_hb3_one*dtheta_hb3_ast_one*dtheta_hb3_ast_one/(1-a_hb3_one*dtheta_hb3_ast_one*dtheta_hb3_ast_one); dtheta_hb3_c_one = 1/(a_hb3_one*dtheta_hb3_ast_one); b_hb4_one = a_hb4_one*a_hb4_one*dtheta_hb4_ast_one*dtheta_hb4_ast_one/(1-a_hb4_one*dtheta_hb4_ast_one*dtheta_hb4_ast_one); dtheta_hb4_c_one = 1/(a_hb4_one*dtheta_hb4_ast_one); b_hb7_one = a_hb7_one*a_hb7_one*dtheta_hb7_ast_one*dtheta_hb7_ast_one/(1-a_hb7_one*dtheta_hb7_ast_one*dtheta_hb7_ast_one); dtheta_hb7_c_one = 1/(a_hb7_one*dtheta_hb7_ast_one); b_hb8_one = a_hb8_one*a_hb8_one*dtheta_hb8_ast_one*dtheta_hb8_ast_one/(1-a_hb8_one*dtheta_hb8_ast_one*dtheta_hb8_ast_one); dtheta_hb8_c_one = 1/(a_hb8_one*dtheta_hb8_ast_one); for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { epsilon_hb[i][j] = epsilon_hb_one; + if (seqdepflag) epsilon_hb[i][j] *= alpha[i-1][j-1]; a_hb[i][j] = a_hb_one; cut_hb_0[i][j] = cut_hb_0_one; cut_hb_c[i][j] = cut_hb_c_one; cut_hb_lo[i][j] = cut_hb_lo_one; cut_hb_hi[i][j] = cut_hb_hi_one; cut_hb_lc[i][j] = cut_hb_lc_one; cut_hb_hc[i][j] = cut_hb_hc_one; b_hb_lo[i][j] = b_hb_lo_one; b_hb_hi[i][j] = b_hb_hi_one; shift_hb[i][j] = shift_hb_one; + if (seqdepflag) shift_hb[i][j] *= alpha[i-1][j-1]; a_hb1[i][j] = a_hb1_one; theta_hb1_0[i][j] = theta_hb1_0_one; dtheta_hb1_ast[i][j] = dtheta_hb1_ast_one; b_hb1[i][j] = b_hb1_one; dtheta_hb1_c[i][j] = dtheta_hb1_c_one; a_hb2[i][j] = a_hb2_one; theta_hb2_0[i][j] = theta_hb2_0_one; dtheta_hb2_ast[i][j] = dtheta_hb2_ast_one; b_hb2[i][j] = b_hb2_one; dtheta_hb2_c[i][j] = dtheta_hb2_c_one; a_hb3[i][j] = a_hb3_one; theta_hb3_0[i][j] = theta_hb3_0_one; dtheta_hb3_ast[i][j] = dtheta_hb3_ast_one; b_hb3[i][j] = b_hb3_one; dtheta_hb3_c[i][j] = dtheta_hb3_c_one; a_hb4[i][j] = a_hb4_one; theta_hb4_0[i][j] = theta_hb4_0_one; dtheta_hb4_ast[i][j] = dtheta_hb4_ast_one; b_hb4[i][j] = b_hb4_one; dtheta_hb4_c[i][j] = dtheta_hb4_c_one; a_hb7[i][j] = a_hb7_one; theta_hb7_0[i][j] = theta_hb7_0_one; dtheta_hb7_ast[i][j] = dtheta_hb7_ast_one; b_hb7[i][j] = b_hb7_one; dtheta_hb7_c[i][j] = dtheta_hb7_c_one; a_hb8[i][j] = a_hb8_one; theta_hb8_0[i][j] = theta_hb8_0_one; dtheta_hb8_ast[i][j] = dtheta_hb8_ast_one; b_hb8[i][j] = b_hb8_one; dtheta_hb8_c[i][j] = dtheta_hb8_c_one; setflag[i][j] = 1; count++; } } if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/hbond"); } /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ void PairOxdnaHbond::init_style() { int irequest; // request regular neighbor lists irequest = neighbor->request(this,instance_me); } /* ---------------------------------------------------------------------- neighbor callback to inform pair style of neighbor list to use regular ------------------------------------------------------------------------- */ void PairOxdnaHbond::init_list(int id, NeighList *ptr) { if (id == 0) list = ptr; if (id > 0) error->all(FLERR,"Respa not supported"); } /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairOxdnaHbond::init_one(int i, int j) { if (setflag[i][j] == 0) { error->all(FLERR,"Coefficient mixing not defined in oxDNA"); } if (offset_flag) { error->all(FLERR,"Offset not supported in oxDNA"); } - epsilon_hb[j][i] = epsilon_hb[i][j]; + if (seqdepflag) { + epsilon_hb[j][i] = epsilon_hb[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1]; + } + else { + epsilon_hb[j][i] = epsilon_hb[i][j]; + } a_hb[j][i] = a_hb[i][j]; cut_hb_0[j][i] = cut_hb_0[i][j]; cut_hb_c[j][i] = cut_hb_c[i][j]; cut_hb_lo[j][i] = cut_hb_lo[i][j]; cut_hb_hi[j][i] = cut_hb_hi[i][j]; b_hb_lo[j][i] = b_hb_lo[i][j]; b_hb_hi[j][i] = b_hb_hi[i][j]; cut_hb_lc[j][i] = cut_hb_lc[i][j]; cut_hb_hc[j][i] = cut_hb_hc[i][j]; - shift_hb[j][i] = shift_hb[i][j]; + if (seqdepflag) { + shift_hb[j][i] = shift_hb[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1]; + } + else { + shift_hb[j][i] = shift_hb[i][j]; + } a_hb1[j][i] = a_hb1[i][j]; theta_hb1_0[j][i] = theta_hb1_0[i][j]; dtheta_hb1_ast[j][i] = dtheta_hb1_ast[i][j]; b_hb1[j][i] = b_hb1[i][j]; dtheta_hb1_c[j][i] = dtheta_hb1_c[i][j]; a_hb2[j][i] = a_hb2[i][j]; theta_hb2_0[j][i] = theta_hb2_0[i][j]; dtheta_hb2_ast[j][i] = dtheta_hb2_ast[i][j]; b_hb2[j][i] = b_hb2[i][j]; dtheta_hb2_c[j][i] = dtheta_hb2_c[i][j]; a_hb3[j][i] = a_hb3[i][j]; theta_hb3_0[j][i] = theta_hb3_0[i][j]; dtheta_hb3_ast[j][i] = dtheta_hb3_ast[i][j]; b_hb3[j][i] = b_hb3[i][j]; dtheta_hb3_c[j][i] = dtheta_hb3_c[i][j]; a_hb4[j][i] = a_hb4[i][j]; theta_hb4_0[j][i] = theta_hb4_0[i][j]; dtheta_hb4_ast[j][i] = dtheta_hb4_ast[i][j]; b_hb4[j][i] = b_hb4[i][j]; dtheta_hb4_c[j][i] = dtheta_hb4_c[i][j]; a_hb7[j][i] = a_hb7[i][j]; theta_hb7_0[j][i] = theta_hb7_0[i][j]; dtheta_hb7_ast[j][i] = dtheta_hb7_ast[i][j]; b_hb7[j][i] = b_hb7[i][j]; dtheta_hb7_c[j][i] = dtheta_hb7_c[i][j]; a_hb8[j][i] = a_hb8[i][j]; theta_hb8_0[j][i] = theta_hb8_0[i][j]; dtheta_hb8_ast[j][i] = dtheta_hb8_ast[i][j]; b_hb8[j][i] = b_hb8[i][j]; dtheta_hb8_c[j][i] = dtheta_hb8_c[i][j]; cutsq_hb_hc[i][j] = cut_hb_hc[i][j]*cut_hb_hc[i][j]; cutsq_hb_hc[j][i] = cutsq_hb_hc[i][j]; // set the master list distance cutoff return cut_hb_hc[i][j]; } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairOxdnaHbond::write_restart(FILE *fp) { write_restart_settings(fp); int i,j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { fwrite(&epsilon_hb[i][j],sizeof(double),1,fp); fwrite(&a_hb[i][j],sizeof(double),1,fp); fwrite(&cut_hb_0[i][j],sizeof(double),1,fp); fwrite(&cut_hb_c[i][j],sizeof(double),1,fp); fwrite(&cut_hb_lo[i][j],sizeof(double),1,fp); fwrite(&cut_hb_hi[i][j],sizeof(double),1,fp); fwrite(&cut_hb_lc[i][j],sizeof(double),1,fp); fwrite(&cut_hb_hc[i][j],sizeof(double),1,fp); fwrite(&b_hb_lo[i][j],sizeof(double),1,fp); fwrite(&b_hb_hi[i][j],sizeof(double),1,fp); fwrite(&shift_hb[i][j],sizeof(double),1,fp); fwrite(&a_hb1[i][j],sizeof(double),1,fp); fwrite(&theta_hb1_0[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb1_ast[i][j],sizeof(double),1,fp); fwrite(&b_hb1[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb1_c[i][j],sizeof(double),1,fp); fwrite(&a_hb2[i][j],sizeof(double),1,fp); fwrite(&theta_hb2_0[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb2_ast[i][j],sizeof(double),1,fp); fwrite(&b_hb2[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb2_c[i][j],sizeof(double),1,fp); fwrite(&a_hb3[i][j],sizeof(double),1,fp); fwrite(&theta_hb3_0[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb3_ast[i][j],sizeof(double),1,fp); fwrite(&b_hb3[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb3_c[i][j],sizeof(double),1,fp); fwrite(&a_hb4[i][j],sizeof(double),1,fp); fwrite(&theta_hb4_0[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb4_ast[i][j],sizeof(double),1,fp); fwrite(&b_hb4[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb4_c[i][j],sizeof(double),1,fp); fwrite(&a_hb7[i][j],sizeof(double),1,fp); fwrite(&theta_hb7_0[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb7_ast[i][j],sizeof(double),1,fp); fwrite(&b_hb7[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb7_c[i][j],sizeof(double),1,fp); fwrite(&a_hb8[i][j],sizeof(double),1,fp); fwrite(&theta_hb8_0[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb8_ast[i][j],sizeof(double),1,fp); fwrite(&b_hb8[i][j],sizeof(double),1,fp); fwrite(&dtheta_hb8_c[i][j],sizeof(double),1,fp); } } } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairOxdnaHbond::read_restart(FILE *fp) { read_restart_settings(fp); allocate(); int i,j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { fread(&epsilon_hb[i][j],sizeof(double),1,fp); fread(&a_hb[i][j],sizeof(double),1,fp); fread(&cut_hb_0[i][j],sizeof(double),1,fp); fread(&cut_hb_c[i][j],sizeof(double),1,fp); fread(&cut_hb_lo[i][j],sizeof(double),1,fp); fread(&cut_hb_hi[i][j],sizeof(double),1,fp); fread(&cut_hb_lc[i][j],sizeof(double),1,fp); fread(&cut_hb_hc[i][j],sizeof(double),1,fp); fread(&b_hb_lo[i][j],sizeof(double),1,fp); fread(&b_hb_hi[i][j],sizeof(double),1,fp); fread(&shift_hb[i][j],sizeof(double),1,fp); fread(&a_hb1[i][j],sizeof(double),1,fp); fread(&theta_hb1_0[i][j],sizeof(double),1,fp); fread(&dtheta_hb1_ast[i][j],sizeof(double),1,fp); fread(&b_hb1[i][j],sizeof(double),1,fp); fread(&dtheta_hb1_c[i][j],sizeof(double),1,fp); fread(&a_hb2[i][j],sizeof(double),1,fp); fread(&theta_hb2_0[i][j],sizeof(double),1,fp); fread(&dtheta_hb2_ast[i][j],sizeof(double),1,fp); fread(&b_hb2[i][j],sizeof(double),1,fp); fread(&dtheta_hb2_c[i][j],sizeof(double),1,fp); fread(&a_hb3[i][j],sizeof(double),1,fp); fread(&theta_hb3_0[i][j],sizeof(double),1,fp); fread(&dtheta_hb3_ast[i][j],sizeof(double),1,fp); fread(&b_hb3[i][j],sizeof(double),1,fp); fread(&dtheta_hb3_c[i][j],sizeof(double),1,fp); fread(&a_hb4[i][j],sizeof(double),1,fp); fread(&theta_hb4_0[i][j],sizeof(double),1,fp); fread(&dtheta_hb4_ast[i][j],sizeof(double),1,fp); fread(&b_hb4[i][j],sizeof(double),1,fp); fread(&dtheta_hb4_c[i][j],sizeof(double),1,fp); fread(&a_hb7[i][j],sizeof(double),1,fp); fread(&theta_hb7_0[i][j],sizeof(double),1,fp); fread(&dtheta_hb7_ast[i][j],sizeof(double),1,fp); fread(&b_hb7[i][j],sizeof(double),1,fp); fread(&dtheta_hb7_c[i][j],sizeof(double),1,fp); fread(&a_hb8[i][j],sizeof(double),1,fp); fread(&theta_hb8_0[i][j],sizeof(double),1,fp); fread(&dtheta_hb8_ast[i][j],sizeof(double),1,fp); fread(&b_hb8[i][j],sizeof(double),1,fp); fread(&dtheta_hb8_c[i][j],sizeof(double),1,fp); } MPI_Bcast(&epsilon_hb[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_hb[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_hb_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_hb_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_hb_lo[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_hb_hi[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_hb_lc[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_hb_hc[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_hb_lo[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_hb_hi[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&shift_hb[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_hb1[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&theta_hb1_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb1_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_hb1[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb1_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_hb2[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&theta_hb2_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb2_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_hb2[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb2_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_hb3[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&theta_hb3_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb3_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_hb3[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb3_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_hb4[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&theta_hb4_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb4_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_hb4[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb4_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_hb7[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&theta_hb7_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb7_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_hb7[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb7_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_hb8[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&theta_hb8_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb8_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_hb8[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_hb8_c[i][j],1,MPI_DOUBLE,0,world); } } } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairOxdnaHbond::write_restart_settings(FILE *fp) { fwrite(&offset_flag,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); fwrite(&tail_flag,sizeof(int),1,fp); } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairOxdnaHbond::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { fread(&offset_flag,sizeof(int),1,fp); fread(&mix_flag,sizeof(int),1,fp); fread(&tail_flag,sizeof(int),1,fp); } MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); MPI_Bcast(&tail_flag,1,MPI_INT,0,world); } /* ---------------------------------------------------------------------- proc 0 writes to data file ------------------------------------------------------------------------- */ void PairOxdnaHbond::write_data(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) fprintf(fp,"%d\ %g %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ \n",i, epsilon_hb[i][i],a_hb[i][i],cut_hb_0[i][i],cut_hb_c[i][i],cut_hb_lo[i][i],cut_hb_hi[i][i], cut_hb_lc[i][i],cut_hb_hc[i][i],b_hb_lo[i][i],b_hb_hi[i][i],shift_hb[i][i], a_hb1[i][i],theta_hb1_0[i][i],dtheta_hb1_ast[i][i],b_hb1[i][i],dtheta_hb1_c[i][i], a_hb2[i][i],theta_hb2_0[i][i],dtheta_hb2_ast[i][i],b_hb2[i][i],dtheta_hb2_c[i][i], a_hb3[i][i],theta_hb3_0[i][i],dtheta_hb3_ast[i][i],b_hb3[i][i],dtheta_hb3_c[i][i], a_hb4[i][i],theta_hb4_0[i][i],dtheta_hb4_ast[i][i],b_hb4[i][i],dtheta_hb4_c[i][i], a_hb7[i][i],theta_hb7_0[i][i],dtheta_hb7_ast[i][i],b_hb7[i][i],dtheta_hb7_c[i][i], a_hb8[i][i],theta_hb8_0[i][i],dtheta_hb8_ast[i][i],b_hb8[i][i],dtheta_hb8_c[i][i]); } /* ---------------------------------------------------------------------- proc 0 writes all pairs to data file ------------------------------------------------------------------------- */ void PairOxdnaHbond::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) fprintf(fp,"%d %d\ %g %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ \n",i,j, epsilon_hb[i][j],a_hb[i][j],cut_hb_0[i][j],cut_hb_c[i][j],cut_hb_lo[i][j],cut_hb_hi[i][j], cut_hb_lc[i][j],cut_hb_hc[i][j],b_hb_lo[i][j],b_hb_hi[i][j],shift_hb[i][j], a_hb1[i][j],theta_hb1_0[i][j],dtheta_hb1_ast[i][j],b_hb1[i][j],dtheta_hb1_c[i][j], a_hb2[i][j],theta_hb2_0[i][j],dtheta_hb2_ast[i][j],b_hb2[i][j],dtheta_hb2_c[i][j], a_hb3[i][j],theta_hb3_0[i][j],dtheta_hb3_ast[i][j],b_hb3[i][j],dtheta_hb3_c[i][j], a_hb4[i][j],theta_hb4_0[i][j],dtheta_hb4_ast[i][j],b_hb4[i][j],dtheta_hb4_c[i][j], a_hb7[i][j],theta_hb7_0[i][j],dtheta_hb7_ast[i][j],b_hb7[i][j],dtheta_hb7_c[i][j], a_hb8[i][j],theta_hb8_0[i][j],dtheta_hb8_ast[i][j],b_hb8[i][j],dtheta_hb8_c[i][j]); } /* ---------------------------------------------------------------------- */ void *PairOxdnaHbond::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"epsilon_hb") == 0) return (void *) epsilon_hb; if (strcmp(str,"a_hb") == 0) return (void *) a_hb; if (strcmp(str,"cut_hb_0") == 0) return (void *) cut_hb_0; if (strcmp(str,"cut_hb_c") == 0) return (void *) cut_hb_c; if (strcmp(str,"cut_hb_lo") == 0) return (void *) cut_hb_lo; if (strcmp(str,"cut_hb_hi") == 0) return (void *) cut_hb_hi; if (strcmp(str,"cut_hb_lc") == 0) return (void *) cut_hb_lc; if (strcmp(str,"cut_hb_hc") == 0) return (void *) cut_hb_hc; if (strcmp(str,"b_hb_lo") == 0) return (void *) b_hb_lo; if (strcmp(str,"b_hb_hi") == 0) return (void *) b_hb_hi; if (strcmp(str,"shift_hb") == 0) return (void *) shift_hb; if (strcmp(str,"a_hb1") == 0) return (void *) a_hb1; if (strcmp(str,"theta_hb1_0") == 0) return (void *) theta_hb1_0; if (strcmp(str,"dtheta_hb1_ast") == 0) return (void *) dtheta_hb1_ast; if (strcmp(str,"b_hb1") == 0) return (void *) b_hb1; if (strcmp(str,"dtheta_hb1_c") == 0) return (void *) dtheta_hb1_c; if (strcmp(str,"a_hb2") == 0) return (void *) a_hb2; if (strcmp(str,"theta_hb2_0") == 0) return (void *) theta_hb2_0; if (strcmp(str,"dtheta_hb2_ast") == 0) return (void *) dtheta_hb2_ast; if (strcmp(str,"b_hb2") == 0) return (void *) b_hb2; if (strcmp(str,"dtheta_hb2_c") == 0) return (void *) dtheta_hb2_c; if (strcmp(str,"a_hb3") == 0) return (void *) a_hb3; if (strcmp(str,"theta_hb3_0") == 0) return (void *) theta_hb3_0; if (strcmp(str,"dtheta_hb3_ast") == 0) return (void *) dtheta_hb3_ast; if (strcmp(str,"b_hb3") == 0) return (void *) b_hb3; if (strcmp(str,"dtheta_hb3_c") == 0) return (void *) dtheta_hb3_c; if (strcmp(str,"a_hb4") == 0) return (void *) a_hb4; if (strcmp(str,"theta_hb4_0") == 0) return (void *) theta_hb4_0; if (strcmp(str,"dtheta_hb4_ast") == 0) return (void *) dtheta_hb4_ast; if (strcmp(str,"b_hb4") == 0) return (void *) b_hb4; if (strcmp(str,"dtheta_hb4_c") == 0) return (void *) dtheta_hb4_c; if (strcmp(str,"a_hb7") == 0) return (void *) a_hb7; if (strcmp(str,"theta_hb7_0") == 0) return (void *) theta_hb7_0; if (strcmp(str,"dtheta_hb7_ast") == 0) return (void *) dtheta_hb7_ast; if (strcmp(str,"b_hb7") == 0) return (void *) b_hb7; if (strcmp(str,"dtheta_hb7_c") == 0) return (void *) dtheta_hb7_c; if (strcmp(str,"a_hb8") == 0) return (void *) a_hb8; if (strcmp(str,"theta_hb8_0") == 0) return (void *) theta_hb8_0; if (strcmp(str,"dtheta_hb8_ast") == 0) return (void *) dtheta_hb8_ast; if (strcmp(str,"b_hb8") == 0) return (void *) b_hb8; if (strcmp(str,"dtheta_hb8_c") == 0) return (void *) dtheta_hb8_c; return NULL; } diff --git a/src/USER-CGDNA/pair_oxdna_hbond.h b/src/USER-CGDNA/pair_oxdna_hbond.h index 1c9f37bf5..028853a08 100644 --- a/src/USER-CGDNA/pair_oxdna_hbond.h +++ b/src/USER-CGDNA/pair_oxdna_hbond.h @@ -1,90 +1,92 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS PairStyle(oxdna/hbond,PairOxdnaHbond) PairStyle(oxdna2/hbond,PairOxdnaHbond) #else #ifndef LMP_PAIR_OXDNA_HBOND_H #define LMP_PAIR_OXDNA_HBOND_H #include "pair.h" namespace LAMMPS_NS { class PairOxdnaHbond : public Pair { public: PairOxdnaHbond(class LAMMPS *); virtual ~PairOxdnaHbond(); virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); void init_style(); void init_list(int, class NeighList *); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); void write_data(FILE *); void write_data_all(FILE *); void *extract(const char *, int &); protected: // h-bonding interaction double **epsilon_hb, **a_hb, **cut_hb_0, **cut_hb_c, **cut_hb_lo, **cut_hb_hi; double **cut_hb_lc, **cut_hb_hc, **b_hb_lo, **b_hb_hi, **shift_hb; double **cutsq_hb_hc; double **a_hb1, **theta_hb1_0, **dtheta_hb1_ast; double **b_hb1, **dtheta_hb1_c; double **a_hb2, **theta_hb2_0, **dtheta_hb2_ast; double **b_hb2, **dtheta_hb2_c; double **a_hb3, **theta_hb3_0, **dtheta_hb3_ast; double **b_hb3, **dtheta_hb3_c; double **a_hb4, **theta_hb4_0, **dtheta_hb4_ast; double **b_hb4, **dtheta_hb4_c; double **a_hb7, **theta_hb7_0, **dtheta_hb7_ast; double **b_hb7, **dtheta_hb7_c; double **a_hb8, **theta_hb8_0, **dtheta_hb8_ast; double **b_hb8, **dtheta_hb8_c; + int seqdepflag; + virtual void allocate(); }; } #endif #endif /* ERROR/WARNING messages: E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. */ diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp index 9a5779afa..9c3a11b9b 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.cpp +++ b/src/USER-CGDNA/pair_oxdna_stk.cpp @@ -1,1185 +1,1211 @@ /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing author: Oliver Henrich (University of Strathclyde, Glasgow) ------------------------------------------------------------------------- */ #include #include #include #include #include "pair_oxdna_stk.h" #include "mf_oxdna.h" #include "atom.h" #include "comm.h" #include "force.h" #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" #include "update.h" #include "integrate.h" #include "math_const.h" #include "memory.h" #include "error.h" #include "atom_vec_ellipsoid.h" #include "math_extra.h" using namespace LAMMPS_NS; using namespace MathConst; using namespace MFOxdna; +// sequence-specific stacking strength +// A:0 C:1 G:2 T:3, 5'- (i,j) -3' +static const double alpha[4][4] = +{{1.11960,1.00852,0.96950,0.99632}, + {1.01889,0.97804,1.02681,0.96950}, + {0.98169,1.05913,0.97804,1.00852}, + {0.94694,0.98169,1.01889,0.96383}}; + /* ---------------------------------------------------------------------- */ PairOxdnaStk::PairOxdnaStk(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; writedata = 1; } /* ---------------------------------------------------------------------- */ PairOxdnaStk::~PairOxdnaStk() { if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(epsilon_st); memory->destroy(a_st); memory->destroy(cut_st_0); memory->destroy(cut_st_c); memory->destroy(cut_st_lo); memory->destroy(cut_st_hi); memory->destroy(cut_st_lc); memory->destroy(cut_st_hc); memory->destroy(b_st_lo); memory->destroy(b_st_hi); memory->destroy(shift_st); memory->destroy(cutsq_st_hc); memory->destroy(a_st4); memory->destroy(theta_st4_0); memory->destroy(dtheta_st4_ast); memory->destroy(b_st4); memory->destroy(dtheta_st4_c); memory->destroy(a_st5); memory->destroy(theta_st5_0); memory->destroy(dtheta_st5_ast); memory->destroy(b_st5); memory->destroy(dtheta_st5_c); memory->destroy(a_st6); memory->destroy(theta_st6_0); memory->destroy(dtheta_st6_ast); memory->destroy(b_st6); memory->destroy(dtheta_st6_c); memory->destroy(a_st1); memory->destroy(cosphi_st1_ast); memory->destroy(b_st1); memory->destroy(cosphi_st1_c); memory->destroy(a_st2); memory->destroy(cosphi_st2_ast); memory->destroy(b_st2); memory->destroy(cosphi_st2_c); } } /* ---------------------------------------------------------------------- compute function for oxDNA pair interactions s=sugar-phosphate backbone site, b=base site, st=stacking site ------------------------------------------------------------------------- */ void PairOxdnaStk::compute(int eflag, int vflag) { double delf[3],delta[3],deltb[3]; // force, torque increment; double evdwl,fpair,finc,tpair; double delr_ss[3],delr_ss_norm[3],rsq_ss,r_ss,rinv_ss; double delr_st[3],delr_st_norm[3],rsq_st,r_st,rinv_st; double theta4,t4dir[3],cost4; double theta5p,t5pdir[3],cost5p; double theta6p,t6pdir[3],cost6p; double cosphi1,cosphi2,cosphi1dir[3],cosphi2dir[3]; // distances COM-backbone site, COM-stacking site double d_cs=-0.4, d_cst=+0.34; // vectors COM-backbone site, COM-stacking site in lab frame double ra_cs[3],ra_cst[3]; double rb_cs[3],rb_cst[3]; // quaternions and Cartesian unit vectors in lab frame double *qa,ax[3],ay[3],az[3]; double *qb,bx[3],by[3],bz[3]; double **x = atom->x; double **f = atom->f; double **torque = atom->torque; int *type = atom->type; int nlocal = atom->nlocal; int newton_bond = force->newton_bond; int **bondlist = neighbor->bondlist; int nbondlist = neighbor->nbondlist; AtomVecEllipsoid *avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid"); AtomVecEllipsoid::Bonus *bonus = avec->bonus; int a,b,in,atype,btype; double f1,f4t4,f4t5,f4t6,f5c1,f5c2; double df1,df4t4,df4t5,df4t6,df5c1,df5c2; double tptofp; evdwl = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; // loop over stacking interaction neighours using bond topology for (in = 0; in < nbondlist; in++) { a = bondlist[in][1]; b = bondlist[in][0]; qa=bonus[a].quat; MathExtra::q_to_exyz(qa,ax,ay,az); qb=bonus[b].quat; MathExtra::q_to_exyz(qb,bx,by,bz); // vector COM a - stacking site a ra_cst[0] = d_cst*ax[0]; ra_cst[1] = d_cst*ax[1]; ra_cst[2] = d_cst*ax[2]; // vector COM b - stacking site b rb_cst[0] = d_cst*bx[0]; rb_cst[1] = d_cst*bx[1]; rb_cst[2] = d_cst*bx[2]; // vector stacking site b to a delr_st[0] = x[a][0] + ra_cst[0] - x[b][0] - rb_cst[0]; delr_st[1] = x[a][1] + ra_cst[1] - x[b][1] - rb_cst[1]; delr_st[2] = x[a][2] + ra_cst[2] - x[b][2] - rb_cst[2]; // test for directionality of vector b to a tptofp = MFOxdna::is_3pto5p(delr_st,bz); // if b to a is 5' to 3' we need to swap roles of a and b if (tptofp == -1) { std::swap(a,b); std::swap(ax,bx); std::swap(ay,by); std::swap(az,bz); std::swap(ra_cst,rb_cst); delr_st[0] *= -1; delr_st[1] *= -1; delr_st[2] *= -1; } + // a now in 5' direction, b in 3' direction atype = type[a]; btype = type[b]; rsq_st = delr_st[0]*delr_st[0] + delr_st[1]*delr_st[1] + delr_st[2]*delr_st[2]; r_st = sqrt(rsq_st); rinv_st = 1.0/r_st; delr_st_norm[0] = delr_st[0] * rinv_st; delr_st_norm[1] = delr_st[1] * rinv_st; delr_st_norm[2] = delr_st[2] * rinv_st; // vector COM a - backbone site a ra_cs[0] = d_cs*ax[0]; ra_cs[1] = d_cs*ax[1]; ra_cs[2] = d_cs*ax[2]; // vector COM b - backbone site b rb_cs[0] = d_cs*bx[0]; rb_cs[1] = d_cs*bx[1]; rb_cs[2] = d_cs*bx[2]; // vector backbone site b to a delr_ss[0] = (x[a][0] + ra_cs[0] - x[b][0] - rb_cs[0]); delr_ss[1] = (x[a][1] + ra_cs[1] - x[b][1] - rb_cs[1]); delr_ss[2] = (x[a][2] + ra_cs[2] - x[b][2] - rb_cs[2]); rsq_ss = delr_ss[0]*delr_ss[0] + delr_ss[1]*delr_ss[1] + delr_ss[2]*delr_ss[2]; r_ss = sqrt(rsq_ss); rinv_ss = 1.0/r_ss; delr_ss_norm[0] = delr_ss[0] * rinv_ss; delr_ss_norm[1] = delr_ss[1] * rinv_ss; delr_ss_norm[2] = delr_ss[2] * rinv_ss; f1 = F1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype], cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype], b_st_lo[atype][btype], b_st_hi[atype][btype], shift_st[atype][btype]); // early rejection criterium if (f1) { // theta4 angle and correction cost4 = MathExtra::dot3(az,bz); if (cost4 > 1.0) cost4 = 1.0; if (cost4 < -1.0) cost4 = -1.0; theta4 = acos(cost4); f4t4 = F4(theta4, a_st4[atype][btype], theta_st4_0[atype][btype], dtheta_st4_ast[atype][btype], b_st4[atype][btype], dtheta_st4_c[atype][btype]); // early rejection criterium if (f4t4) { // theta5 angle and correction cost5p = MathExtra::dot3(delr_st_norm,az); if (cost5p > 1.0) cost5p = 1.0; if (cost5p < -1.0) cost5p = -1.0; theta5p = acos(cost5p); f4t5 = F4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype], b_st5[atype][btype], dtheta_st5_c[atype][btype]); // early rejection criterium if (f4t5) { cost6p = MathExtra::dot3(delr_st_norm,bz); if (cost6p > 1.0) cost6p = 1.0; if (cost6p < -1.0) cost6p = -1.0; theta6p = acos(cost6p); cosphi1 = MathExtra::dot3(delr_ss_norm,ay); if (cosphi1 > 1.0) cosphi1 = 1.0; if (cosphi1 < -1.0) cosphi1 = -1.0; cosphi2 = MathExtra::dot3(delr_ss_norm,by); if (cosphi2 > 1.0) cosphi2 = 1.0; if (cosphi2 < -1.0) cosphi2 = -1.0; f4t6 = F4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype], b_st6[atype][btype], dtheta_st6_c[atype][btype]); f5c1 = F5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype], cosphi_st1_c[atype][btype]); f5c2 = F5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype], cosphi_st2_c[atype][btype]); evdwl = f1 * f4t4 * f4t5 * f4t6 * f5c1 * f5c2; // early rejection criterium if (evdwl) { // increment energy if (evflag) ev_tally(a,b,nlocal,newton_bond,evdwl,0.0,0.0,0.0,0.0,0.0); df1 = DF1(r_st, epsilon_st[atype][btype], a_st[atype][btype], cut_st_0[atype][btype], cut_st_lc[atype][btype], cut_st_hc[atype][btype], cut_st_lo[atype][btype], cut_st_hi[atype][btype], b_st_lo[atype][btype], b_st_hi[atype][btype]); df4t4 = DF4(theta4, a_st4[atype][btype], theta_st4_0[atype][btype], dtheta_st4_ast[atype][btype], b_st4[atype][btype], dtheta_st4_c[atype][btype])/sin(theta4); df4t5 = DF4(theta5p, a_st5[atype][btype], theta_st5_0[atype][btype], dtheta_st5_ast[atype][btype], b_st5[atype][btype], dtheta_st5_c[atype][btype])/sin(theta5p); df4t6 = DF4(theta6p, a_st6[atype][btype], theta_st6_0[atype][btype], dtheta_st6_ast[atype][btype], b_st6[atype][btype], dtheta_st6_c[atype][btype])/sin(theta6p); df5c1 = DF5(-cosphi1, a_st1[atype][btype], -cosphi_st1_ast[atype][btype], b_st1[atype][btype], cosphi_st1_c[atype][btype]); df5c2 = DF5(-cosphi2, a_st2[atype][btype], -cosphi_st2_ast[atype][btype], b_st2[atype][btype], cosphi_st2_c[atype][btype]); // force, torque and virial contribution for forces between stacking sites fpair = 0.0; delf[0] = 0.0; delf[1] = 0.0; delf[2] = 0.0; delta[0] = 0.0; delta[1] = 0.0; delta[2] = 0.0; deltb[0] = 0.0; deltb[1] = 0.0; deltb[2] = 0.0; // radial force finc = -df1 * f4t4 * f4t5 * f4t6 * f5c1 * f5c2; fpair += finc; delf[0] += delr_st[0] * finc; delf[1] += delr_st[1] * finc; delf[2] += delr_st[2] * finc; // theta5p force if (theta5p) { finc = -f1 * f4t4 * df4t5 * f4t6 * f5c1 * f5c2 * rinv_st; fpair += finc; delf[0] += (delr_st_norm[0]*cost5p - az[0]) * finc; delf[1] += (delr_st_norm[1]*cost5p - az[1]) * finc; delf[2] += (delr_st_norm[2]*cost5p - az[2]) * finc; } // theta6p force if (theta6p) { finc = -f1 * f4t4 * f4t5 * df4t6 * f5c1 * f5c2 * rinv_st; fpair += finc; delf[0] += (delr_st_norm[0]*cost6p - bz[0]) * finc; delf[1] += (delr_st_norm[1]*cost6p - bz[1]) * finc; delf[2] += (delr_st_norm[2]*cost6p - bz[2]) * finc; } // increment forces, torques and virial if (newton_bond || a < nlocal) { f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; MathExtra::cross3(ra_cst,delf,delta); } if (newton_bond || b < nlocal) { f[b][0] -= delf[0]; f[b][1] -= delf[1]; f[b][2] -= delf[2]; MathExtra::cross3(rb_cst,delf,deltb); } if (newton_bond || a < nlocal) { torque[a][0] += delta[0]; torque[a][1] += delta[1]; torque[a][2] += delta[2]; } if (newton_bond || b < nlocal) { torque[b][0] -= deltb[0]; torque[b][1] -= deltb[1]; torque[b][2] -= deltb[2]; } if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_st[0],delr_st[1],delr_st[2]); // force, torque and virial contribution for forces between backbone sites fpair = 0.0; delf[0] = 0.0; delf[1] = 0.0; delf[2] = 0.0; delta[0] = 0.0; delta[1] = 0.0; delta[2] = 0.0; deltb[0] = 0.0; deltb[1] = 0.0; deltb[2] = 0.0; // cosphi1 force if (cosphi1) { finc = -f1 * f4t4 * f4t5 * f4t6 * df5c1 * f5c2 * rinv_ss; fpair += finc; delf[0] += (delr_ss_norm[0]*cosphi1 - ay[0]) * finc; delf[1] += (delr_ss_norm[1]*cosphi1 - ay[1]) * finc; delf[2] += (delr_ss_norm[2]*cosphi1 - ay[2]) * finc; } // cosphi2 force if (cosphi2) { finc = -f1 * f4t4 * f4t5 * f4t6 * f5c1 * df5c2 * rinv_ss; fpair += finc; delf[0] += (delr_ss_norm[0]*cosphi2 - by[0]) * finc; delf[1] += (delr_ss_norm[1]*cosphi2 - by[1]) * finc; delf[2] += (delr_ss_norm[2]*cosphi2 - by[2]) * finc; } // increment forces, torques and virial if (newton_bond || a < nlocal) { f[a][0] += delf[0]; f[a][1] += delf[1]; f[a][2] += delf[2]; MathExtra::cross3(ra_cs,delf,delta); } if (newton_bond || b < nlocal) { f[b][0] -= delf[0]; f[b][1] -= delf[1]; f[b][2] -= delf[2]; MathExtra::cross3(rb_cs,delf,deltb); } if (newton_bond || a < nlocal) { torque[a][0] += delta[0]; torque[a][1] += delta[1]; torque[a][2] += delta[2]; } if (newton_bond || b < nlocal) { torque[b][0] -= deltb[0]; torque[b][1] -= deltb[1]; torque[b][2] -= deltb[2]; } if (evflag) ev_tally(a,b,nlocal,newton_bond,0.0,0.0,fpair,delr_ss[0],delr_ss[1],delr_ss[2]); // pure torques not expressible as r x f delta[0] = 0.0; delta[1] = 0.0; delta[2] = 0.0; deltb[0] = 0.0; deltb[1] = 0.0; deltb[2] = 0.0; // theta4 torque if (theta4) { tpair = -f1 * df4t4 * f4t5 * f4t6 * f5c1 * f5c2; MathExtra::cross3(bz,az,t4dir); delta[0] += t4dir[0]*tpair; delta[1] += t4dir[1]*tpair; delta[2] += t4dir[2]*tpair; deltb[0] += t4dir[0]*tpair; deltb[1] += t4dir[1]*tpair; deltb[2] += t4dir[2]*tpair; } // theta5p torque if (theta5p) { tpair = -f1 * f4t4 * df4t5 * f4t6 * f5c1 * f5c2; MathExtra::cross3(delr_st_norm,az,t5pdir); delta[0] += t5pdir[0] * tpair; delta[1] += t5pdir[1] * tpair; delta[2] += t5pdir[2] * tpair; } // theta6p torque if (theta6p) { tpair = -f1 * f4t4 * f4t5 * df4t6 * f5c1 * f5c2; MathExtra::cross3(delr_st_norm,bz,t6pdir); deltb[0] -= t6pdir[0] * tpair; deltb[1] -= t6pdir[1] * tpair; deltb[2] -= t6pdir[2] * tpair; } // cosphi1 torque if (cosphi1) { tpair = -f1 * f4t4 * f4t5 * f4t6 * df5c1 * f5c2; MathExtra::cross3(delr_ss_norm,ay,cosphi1dir); delta[0] += cosphi1dir[0] * tpair; delta[1] += cosphi1dir[1] * tpair; delta[2] += cosphi1dir[2] * tpair; } // cosphi2 torque if (cosphi2) { tpair = -f1 * f4t4 * f4t5 * f4t6 * f5c1 * df5c2; MathExtra::cross3(delr_ss_norm,by,cosphi2dir); deltb[0] -= cosphi2dir[0] * tpair; deltb[1] -= cosphi2dir[1] * tpair; deltb[2] -= cosphi2dir[2] * tpair; } // increment torques if (newton_bond || a < nlocal) { torque[a][0] += delta[0]; torque[a][1] += delta[1]; torque[a][2] += delta[2]; } if (newton_bond || b < nlocal) { torque[b][0] -= deltb[0]; torque[b][1] -= deltb[1]; torque[b][2] -= deltb[2]; } } } } } // end early rejection criteria } // end stacking interaction if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ void PairOxdnaStk::allocate() { allocated = 1; int n = atom->ntypes; memory->create(setflag,n+1,n+1,"pair:setflag"); for (int i = 1; i <= n; i++) for (int j = i; j <= n; j++) setflag[i][j] = 0; memory->create(cutsq,n+1,n+1,"pair:cutsq"); memory->create(epsilon_st,n+1,n+1,"pair:epsilon_st"); memory->create(a_st,n+1,n+1,"pair:a_st"); memory->create(cut_st_0,n+1,n+1,"pair:cut_st_0"); memory->create(cut_st_c,n+1,n+1,"pair:cut_st_c"); memory->create(cut_st_lo,n+1,n+1,"pair:cut_st_lo"); memory->create(cut_st_hi,n+1,n+1,"pair:cut_st_hi"); memory->create(cut_st_lc,n+1,n+1,"pair:cut_st_lc"); memory->create(cut_st_hc,n+1,n+1,"pair:cut_st_hc"); memory->create(b_st_lo,n+1,n+1,"pair:b_st_lo"); memory->create(b_st_hi,n+1,n+1,"pair:b_st_hi"); memory->create(shift_st,n+1,n+1,"pair:shift_st"); memory->create(cutsq_st_hc,n+1,n+1,"pair:cutsq_st_hc"); memory->create(a_st4,n+1,n+1,"pair:a_st4"); memory->create(theta_st4_0,n+1,n+1,"pair:theta_st4_0"); memory->create(dtheta_st4_ast,n+1,n+1,"pair:dtheta_st4_ast"); memory->create(b_st4,n+1,n+1,"pair:b_st4"); memory->create(dtheta_st4_c,n+1,n+1,"pair:dtheta_st4_c"); memory->create(a_st5,n+1,n+1,"pair:a_st5"); memory->create(theta_st5_0,n+1,n+1,"pair:theta_st5_0"); memory->create(dtheta_st5_ast,n+1,n+1,"pair:dtheta_st5_ast"); memory->create(b_st5,n+1,n+1,"pair:b_st5"); memory->create(dtheta_st5_c,n+1,n+1,"pair:dtheta_st5_c"); memory->create(a_st6,n+1,n+1,"pair:a_st6"); memory->create(theta_st6_0,n+1,n+1,"pair:theta_st6_0"); memory->create(dtheta_st6_ast,n+1,n+1,"pair:dtheta_st6_ast"); memory->create(b_st6,n+1,n+1,"pair:b_st6"); memory->create(dtheta_st6_c,n+1,n+1,"pair:dtheta_st6_c"); memory->create(a_st1,n+1,n+1,"pair:a_st1"); memory->create(cosphi_st1_ast,n+1,n+1,"pair:cosphi_st1_ast"); memory->create(b_st1,n+1,n+1,"pair:b_st1"); memory->create(cosphi_st1_c,n+1,n+1,"pair:cosphi_st1_c"); memory->create(a_st2,n+1,n+1,"pair:a_st2"); memory->create(cosphi_st2_ast,n+1,n+1,"pair:cosphi_st2_ast"); memory->create(b_st2,n+1,n+1,"pair:b_st2"); memory->create(cosphi_st2_c,n+1,n+1,"pair:cosphi_st2_c"); } /* ---------------------------------------------------------------------- global settings ------------------------------------------------------------------------- */ void PairOxdnaStk::settings(int narg, char **arg) { if (narg != 0) error->all(FLERR,"Illegal pair_style command"); } /* ---------------------------------------------------------------------- return temperature dependent oxDNA stacking strength ------------------------------------------------------------------------- */ double PairOxdnaStk::stacking_strength(double T) { double eps; eps = 1.3448 + 2.6568 * T; return eps; } /* ---------------------------------------------------------------------- set coeffs for one or more type pairs ------------------------------------------------------------------------- */ void PairOxdnaStk::coeff(int narg, char **arg) { int count; - if (narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); + if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); // stacking interaction count = 0; double T, epsilon_st_one, a_st_one, b_st_lo_one, b_st_hi_one; double cut_st_0_one, cut_st_c_one, cut_st_lo_one, cut_st_hi_one; double cut_st_lc_one, cut_st_hc_one, tmp, shift_st_one; double a_st4_one, theta_st4_0_one, dtheta_st4_ast_one; double b_st4_one, dtheta_st4_c_one; double a_st5_one, theta_st5_0_one, dtheta_st5_ast_one; double b_st5_one, dtheta_st5_c_one; double a_st6_one, theta_st6_0_one, dtheta_st6_ast_one; double b_st6_one, dtheta_st6_c_one; double a_st1_one, cosphi_st1_ast_one, b_st1_one, cosphi_st1_c_one; double a_st2_one, cosphi_st2_ast_one, b_st2_one, cosphi_st2_c_one; - T = force->numeric(FLERR,arg[2]); + if (strcmp(arg[2], "seqav") != 0 && strcmp(arg[2], "seqdep") != 0) { + error->all(FLERR,"Incorrect setting, select seqav or seqdep in oxdna/stk"); + } + if (strcmp(arg[2],"seqav") == 0) seqdepflag = 0; + if (strcmp(arg[2],"seqdep") == 0) seqdepflag = 1; + + T = force->numeric(FLERR,arg[3]); epsilon_st_one = stacking_strength(T); - a_st_one = force->numeric(FLERR,arg[3]); - cut_st_0_one = force->numeric(FLERR,arg[4]); - cut_st_c_one = force->numeric(FLERR,arg[5]); - cut_st_lo_one = force->numeric(FLERR,arg[6]); - cut_st_hi_one = force->numeric(FLERR,arg[7]); - - a_st4_one = force->numeric(FLERR,arg[8]); - theta_st4_0_one = force->numeric(FLERR,arg[9]); - dtheta_st4_ast_one = force->numeric(FLERR,arg[10]); - a_st5_one = force->numeric(FLERR,arg[11]); - theta_st5_0_one = force->numeric(FLERR,arg[12]); - dtheta_st5_ast_one = force->numeric(FLERR,arg[13]); - a_st6_one = force->numeric(FLERR,arg[14]); - theta_st6_0_one = force->numeric(FLERR,arg[15]); - dtheta_st6_ast_one = force->numeric(FLERR,arg[16]); - a_st1_one = force->numeric(FLERR,arg[17]); - cosphi_st1_ast_one = force->numeric(FLERR,arg[18]); - a_st2_one = force->numeric(FLERR,arg[19]); - cosphi_st2_ast_one = force->numeric(FLERR,arg[20]); + a_st_one = force->numeric(FLERR,arg[4]); + cut_st_0_one = force->numeric(FLERR,arg[5]); + cut_st_c_one = force->numeric(FLERR,arg[6]); + cut_st_lo_one = force->numeric(FLERR,arg[7]); + cut_st_hi_one = force->numeric(FLERR,arg[8]); + + a_st4_one = force->numeric(FLERR,arg[9]); + theta_st4_0_one = force->numeric(FLERR,arg[10]); + dtheta_st4_ast_one = force->numeric(FLERR,arg[11]); + a_st5_one = force->numeric(FLERR,arg[12]); + theta_st5_0_one = force->numeric(FLERR,arg[13]); + dtheta_st5_ast_one = force->numeric(FLERR,arg[14]); + a_st6_one = force->numeric(FLERR,arg[15]); + theta_st6_0_one = force->numeric(FLERR,arg[16]); + dtheta_st6_ast_one = force->numeric(FLERR,arg[17]); + a_st1_one = force->numeric(FLERR,arg[18]); + cosphi_st1_ast_one = force->numeric(FLERR,arg[19]); + a_st2_one = force->numeric(FLERR,arg[20]); + cosphi_st2_ast_one = force->numeric(FLERR,arg[21]); b_st_lo_one = 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* 2*a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))* (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/ (4*((1-exp(-a_st_one*(cut_st_lo_one -cut_st_0_one)))* (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))- (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))* (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one))))); cut_st_lc_one = cut_st_lo_one - a_st_one*exp(-a_st_one*(cut_st_lo_one-cut_st_0_one))* (1-exp(-a_st_one*(cut_st_lo_one-cut_st_0_one)))/b_st_lo_one; b_st_hi_one = 2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))* 2*a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))* (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))* (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/ (4*((1-exp(-a_st_one*(cut_st_hi_one -cut_st_0_one)))* (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))- (1-exp(-a_st_one*(cut_st_c_one -cut_st_0_one)))* (1-exp(-a_st_one*(cut_st_c_one-cut_st_0_one))))); cut_st_hc_one = cut_st_hi_one - a_st_one*exp(-a_st_one*(cut_st_hi_one-cut_st_0_one))* (1-exp(-a_st_one*(cut_st_hi_one-cut_st_0_one)))/b_st_hi_one; tmp = 1 - exp(-(cut_st_c_one-cut_st_0_one) * a_st_one); shift_st_one = epsilon_st_one * tmp * tmp; b_st4_one = a_st4_one*a_st4_one*dtheta_st4_ast_one*dtheta_st4_ast_one/(1-a_st4_one*dtheta_st4_ast_one*dtheta_st4_ast_one); dtheta_st4_c_one = 1/(a_st4_one*dtheta_st4_ast_one); b_st5_one = a_st5_one*a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one/(1-a_st5_one*dtheta_st5_ast_one*dtheta_st5_ast_one); dtheta_st5_c_one = 1/(a_st5_one*dtheta_st5_ast_one); b_st6_one = a_st6_one*a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one/(1-a_st6_one*dtheta_st6_ast_one*dtheta_st6_ast_one); dtheta_st6_c_one = 1/(a_st6_one*dtheta_st6_ast_one); b_st1_one = a_st1_one*a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one/(1-a_st1_one*cosphi_st1_ast_one*cosphi_st1_ast_one); cosphi_st1_c_one=1/(a_st1_one*cosphi_st1_ast_one); b_st2_one = a_st2_one*a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one/(1-a_st2_one*cosphi_st2_ast_one*cosphi_st2_ast_one); cosphi_st2_c_one=1/(a_st2_one*cosphi_st2_ast_one); - for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { epsilon_st[i][j] = epsilon_st_one; + if (seqdepflag) epsilon_st[i][j] *= alpha[i-1][j-1]; a_st[i][j] = a_st_one; cut_st_0[i][j] = cut_st_0_one; cut_st_c[i][j] = cut_st_c_one; cut_st_lo[i][j] = cut_st_lo_one; cut_st_hi[i][j] = cut_st_hi_one; cut_st_lc[i][j] = cut_st_lc_one; cut_st_hc[i][j] = cut_st_hc_one; b_st_lo[i][j] = b_st_lo_one; b_st_hi[i][j] = b_st_hi_one; shift_st[i][j] = shift_st_one; + if (seqdepflag) shift_st[i][j] *= alpha[i-1][j-1]; a_st4[i][j] = a_st4_one; theta_st4_0[i][j] = theta_st4_0_one; dtheta_st4_ast[i][j] = dtheta_st4_ast_one; b_st4[i][j] = b_st4_one; dtheta_st4_c[i][j] = dtheta_st4_c_one; a_st5[i][j] = a_st5_one; theta_st5_0[i][j] = theta_st5_0_one; dtheta_st5_ast[i][j] = dtheta_st5_ast_one; b_st5[i][j] = b_st5_one; dtheta_st5_c[i][j] = dtheta_st5_c_one; a_st6[i][j] = a_st6_one; theta_st6_0[i][j] = theta_st6_0_one; dtheta_st6_ast[i][j] = dtheta_st6_ast_one; b_st6[i][j] = b_st6_one; dtheta_st6_c[i][j] = dtheta_st6_c_one; a_st1[i][j] = a_st1_one; cosphi_st1_ast[i][j] = cosphi_st1_ast_one; b_st1[i][j] = b_st1_one; cosphi_st1_c[i][j] = cosphi_st1_c_one; a_st2[i][j] = a_st2_one; cosphi_st2_ast[i][j] = cosphi_st2_ast_one; b_st2[i][j] = b_st2_one; cosphi_st2_c[i][j] = cosphi_st2_c_one; setflag[i][j] = 1; count++; } } if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk"); } /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ void PairOxdnaStk::init_style() { int irequest; // request regular neighbor lists irequest = neighbor->request(this,instance_me); } /* ---------------------------------------------------------------------- neighbor callback to inform pair style of neighbor list to use regular ------------------------------------------------------------------------- */ void PairOxdnaStk::init_list(int id, NeighList *ptr) { if (id == 0) list = ptr; if (id > 0) error->all(FLERR,"Respa not supported"); } /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairOxdnaStk::init_one(int i, int j) { if (setflag[i][j] == 0) { error->all(FLERR,"Coefficient mixing not defined in oxDNA"); } if (offset_flag) { error->all(FLERR,"Offset not supported in oxDNA"); } - epsilon_st[j][i] = epsilon_st[i][j]; + if (seqdepflag) { + epsilon_st[j][i] = epsilon_st[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1]; + } + else { + epsilon_st[j][i] = epsilon_st[i][j]; + } a_st[j][i] = a_st[i][j]; b_st_lo[j][i] = b_st_lo[i][j]; b_st_hi[j][i] = b_st_hi[i][j]; cut_st_0[j][i] = cut_st_0[i][j]; cut_st_c[j][i] = cut_st_c[i][j]; cut_st_lo[j][i] = cut_st_lo[i][j]; cut_st_hi[j][i] = cut_st_hi[i][j]; cut_st_lc[j][i] = cut_st_lc[i][j]; cut_st_hc[j][i] = cut_st_hc[i][j]; - shift_st[j][i] = shift_st[i][j]; + if (seqdepflag) { + shift_st[j][i] = shift_st[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1]; + } + else { + shift_st[j][i] = shift_st[i][j]; + } a_st4[j][i] = a_st4[i][j]; theta_st4_0[j][i] = theta_st4_0[i][j]; dtheta_st4_ast[j][i] = dtheta_st4_ast[i][j]; b_st4[j][i] = b_st4[i][j]; dtheta_st4_c[j][i] = dtheta_st4_c[i][j]; a_st5[j][i] = a_st5[i][j]; theta_st5_0[j][i] = theta_st5_0[i][j]; dtheta_st5_ast[j][i] = dtheta_st5_ast[i][j]; b_st5[j][i] = b_st5[i][j]; dtheta_st5_c[j][i] = dtheta_st5_c[i][j]; a_st6[j][i] = a_st6[i][j]; theta_st6_0[j][i] = theta_st6_0[i][j]; dtheta_st6_ast[j][i] = dtheta_st6_ast[i][j]; b_st6[j][i] = b_st6[i][j]; dtheta_st6_c[j][i] = dtheta_st6_c[i][j]; a_st1[j][i] = a_st1[i][j]; cosphi_st1_ast[j][i] = cosphi_st1_ast[i][j]; b_st1[j][i] = b_st1[i][j]; cosphi_st1_c[j][i] = cosphi_st1_c[i][j]; a_st2[j][i] = a_st2[i][j]; cosphi_st2_ast[j][i] = cosphi_st2_ast[i][j]; b_st2[j][i] = b_st2[i][j]; cosphi_st2_c[j][i] = cosphi_st2_c[i][j]; cutsq_st_hc[i][j] = cut_st_hc[i][j]*cut_st_hc[i][j]; cutsq_st_hc[j][i] = cutsq_st_hc[i][j]; // set the master list distance cutoff return cut_st_hc[i][j]; } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairOxdnaStk::write_restart(FILE *fp) { write_restart_settings(fp); int i,j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { fwrite(&epsilon_st[i][j],sizeof(double),1,fp); fwrite(&a_st[i][j],sizeof(double),1,fp); fwrite(&cut_st_0[i][j],sizeof(double),1,fp); fwrite(&cut_st_c[i][j],sizeof(double),1,fp); fwrite(&cut_st_lo[i][j],sizeof(double),1,fp); fwrite(&cut_st_hi[i][j],sizeof(double),1,fp); fwrite(&cut_st_lc[i][j],sizeof(double),1,fp); fwrite(&cut_st_hc[i][j],sizeof(double),1,fp); fwrite(&b_st_lo[i][j],sizeof(double),1,fp); fwrite(&b_st_hi[i][j],sizeof(double),1,fp); fwrite(&shift_st[i][j],sizeof(double),1,fp); fwrite(&a_st4[i][j],sizeof(double),1,fp); fwrite(&theta_st4_0[i][j],sizeof(double),1,fp); fwrite(&dtheta_st4_ast[i][j],sizeof(double),1,fp); fwrite(&b_st4[i][j],sizeof(double),1,fp); fwrite(&dtheta_st4_c[i][j],sizeof(double),1,fp); fwrite(&a_st5[i][j],sizeof(double),1,fp); fwrite(&theta_st5_0[i][j],sizeof(double),1,fp); fwrite(&dtheta_st5_ast[i][j],sizeof(double),1,fp); fwrite(&b_st5[i][j],sizeof(double),1,fp); fwrite(&dtheta_st5_c[i][j],sizeof(double),1,fp); fwrite(&a_st6[i][j],sizeof(double),1,fp); fwrite(&theta_st6_0[i][j],sizeof(double),1,fp); fwrite(&dtheta_st6_ast[i][j],sizeof(double),1,fp); fwrite(&b_st6[i][j],sizeof(double),1,fp); fwrite(&dtheta_st6_c[i][j],sizeof(double),1,fp); fwrite(&a_st1[i][j],sizeof(double),1,fp); fwrite(&cosphi_st1_ast[i][j],sizeof(double),1,fp); fwrite(&b_st1[i][j],sizeof(double),1,fp); fwrite(&cosphi_st1_c[i][j],sizeof(double),1,fp); fwrite(&a_st2[i][j],sizeof(double),1,fp); fwrite(&cosphi_st2_ast[i][j],sizeof(double),1,fp); fwrite(&b_st2[i][j],sizeof(double),1,fp); fwrite(&cosphi_st2_c[i][j],sizeof(double),1,fp); } } } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairOxdnaStk::read_restart(FILE *fp) { read_restart_settings(fp); allocate(); int i,j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { fread(&epsilon_st[i][j],sizeof(double),1,fp); fread(&a_st[i][j],sizeof(double),1,fp); fread(&cut_st_0[i][j],sizeof(double),1,fp); fread(&cut_st_c[i][j],sizeof(double),1,fp); fread(&cut_st_lo[i][j],sizeof(double),1,fp); fread(&cut_st_hi[i][j],sizeof(double),1,fp); fread(&cut_st_lc[i][j],sizeof(double),1,fp); fread(&cut_st_hc[i][j],sizeof(double),1,fp); fread(&b_st_lo[i][j],sizeof(double),1,fp); fread(&b_st_hi[i][j],sizeof(double),1,fp); fread(&shift_st[i][j],sizeof(double),1,fp); fread(&a_st4[i][j],sizeof(double),1,fp); fread(&theta_st4_0[i][j],sizeof(double),1,fp); fread(&dtheta_st4_ast[i][j],sizeof(double),1,fp); fread(&b_st4[i][j],sizeof(double),1,fp); fread(&dtheta_st4_c[i][j],sizeof(double),1,fp); fread(&a_st5[i][j],sizeof(double),1,fp); fread(&theta_st5_0[i][j],sizeof(double),1,fp); fread(&dtheta_st5_ast[i][j],sizeof(double),1,fp); fread(&b_st5[i][j],sizeof(double),1,fp); fread(&dtheta_st5_c[i][j],sizeof(double),1,fp); fread(&a_st6[i][j],sizeof(double),1,fp); fread(&theta_st6_0[i][j],sizeof(double),1,fp); fread(&dtheta_st6_ast[i][j],sizeof(double),1,fp); fread(&b_st6[i][j],sizeof(double),1,fp); fread(&dtheta_st6_c[i][j],sizeof(double),1,fp); fread(&a_st1[i][j],sizeof(double),1,fp); fread(&cosphi_st1_ast[i][j],sizeof(double),1,fp); fread(&b_st1[i][j],sizeof(double),1,fp); fread(&cosphi_st1_c[i][j],sizeof(double),1,fp); fread(&a_st2[i][j],sizeof(double),1,fp); fread(&cosphi_st2_ast[i][j],sizeof(double),1,fp); fread(&b_st2[i][j],sizeof(double),1,fp); fread(&cosphi_st2_c[i][j],sizeof(double),1,fp); } MPI_Bcast(&epsilon_st[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_st[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_st_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_st_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_st_lo[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_st_hi[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_st_lc[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_st_hc[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_st_lo[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_st_hi[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&shift_st[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_st4[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&theta_st4_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_st4_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_st4[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_st4_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_st5[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&theta_st5_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_st5_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_st5[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_st5_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_st6[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&theta_st6_0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_st6_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_st6[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&dtheta_st6_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_st1[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cosphi_st1_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_st1[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cosphi_st1_c[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&a_st2[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cosphi_st2_ast[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&b_st2[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cosphi_st2_c[i][j],1,MPI_DOUBLE,0,world); } } } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairOxdnaStk::write_restart_settings(FILE *fp) { fwrite(&offset_flag,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); fwrite(&tail_flag,sizeof(int),1,fp); } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairOxdnaStk::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { fread(&offset_flag,sizeof(int),1,fp); fread(&mix_flag,sizeof(int),1,fp); fread(&tail_flag,sizeof(int),1,fp); } MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); MPI_Bcast(&tail_flag,1,MPI_INT,0,world); } /* ---------------------------------------------------------------------- proc 0 writes to data file ------------------------------------------------------------------------- */ void PairOxdnaStk::write_data(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) fprintf(fp,"%d\ %g %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g\ %g %g %g %g\ \n",i, epsilon_st[i][i],a_st[i][i],cut_st_0[i][i],cut_st_c[i][i],cut_st_lo[i][i],cut_st_hi[i][i], cut_st_lc[i][i],cut_st_hc[i][i],b_st_lo[i][i],b_st_hi[i][i],shift_st[i][i], a_st4[i][i],theta_st4_0[i][i],dtheta_st4_ast[i][i],b_st4[i][i],dtheta_st4_c[i][i], a_st5[i][i],theta_st5_0[i][i],dtheta_st5_ast[i][i],b_st5[i][i],dtheta_st5_c[i][i], a_st6[i][i],theta_st6_0[i][i],dtheta_st6_ast[i][i],b_st6[i][i],dtheta_st6_c[i][i], a_st1[i][i],cosphi_st1_ast[i][i],b_st1[i][i], cosphi_st1_c[i][i], a_st2[i][i],cosphi_st2_ast[i][i],b_st2[i][i], cosphi_st2_c[i][i]); } /* ---------------------------------------------------------------------- proc 0 writes all pairs to data file ------------------------------------------------------------------------- */ void PairOxdnaStk::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) for (int j = i; j <= atom->ntypes; j++) fprintf(fp,"%d %d\ %g %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g %g\ %g %g %g %g\ %g %g %g %g\ \n",i,j, epsilon_st[i][j],a_st[i][j],cut_st_0[i][j],cut_st_c[i][j],cut_st_lo[i][j],cut_st_hi[i][j], cut_st_lc[i][j],cut_st_hc[i][j],b_st_lo[i][j],b_st_hi[i][j],shift_st[i][j], a_st4[i][j],theta_st4_0[i][j],dtheta_st4_ast[i][j],b_st4[i][j],dtheta_st4_c[i][j], a_st5[i][j],theta_st5_0[i][j],dtheta_st5_ast[i][j],b_st5[i][j],dtheta_st5_c[i][j], a_st6[i][j],theta_st6_0[i][j],dtheta_st6_ast[i][j],b_st6[i][j],dtheta_st6_c[i][j], a_st1[i][j],cosphi_st1_ast[i][j],b_st1[i][j],cosphi_st1_c[i][j], a_st2[i][j],cosphi_st2_ast[i][j],b_st2[i][j],cosphi_st2_c[i][j]); } /* ---------------------------------------------------------------------- */ void *PairOxdnaStk::extract(const char *str, int &dim) { dim = 2; if (strcmp(str,"epsilon_st") == 0) return (void *) epsilon_st; if (strcmp(str,"a_st") == 0) return (void *) a_st; if (strcmp(str,"cut_st_0") == 0) return (void *) cut_st_0; if (strcmp(str,"cut_st_c") == 0) return (void *) cut_st_c; if (strcmp(str,"cut_st_lo") == 0) return (void *) cut_st_lo; if (strcmp(str,"cut_st_hi") == 0) return (void *) cut_st_hi; if (strcmp(str,"cut_st_lc") == 0) return (void *) cut_st_lc; if (strcmp(str,"cut_st_hc") == 0) return (void *) cut_st_hc; if (strcmp(str,"b_st_lo") == 0) return (void *) b_st_lo; if (strcmp(str,"b_st_hi") == 0) return (void *) b_st_hi; if (strcmp(str,"shift_st") == 0) return (void *) shift_st; if (strcmp(str,"a_st4") == 0) return (void *) a_st4; if (strcmp(str,"theta_st4_0") == 0) return (void *) theta_st4_0; if (strcmp(str,"dtheta_st4_ast") == 0) return (void *) dtheta_st4_ast; if (strcmp(str,"b_st4") == 0) return (void *) b_st4; if (strcmp(str,"dtheta_st4_c") == 0) return (void *) dtheta_st4_c; if (strcmp(str,"a_st5") == 0) return (void *) a_st5; if (strcmp(str,"theta_st5_0") == 0) return (void *) theta_st5_0; if (strcmp(str,"dtheta_st5_ast") == 0) return (void *) dtheta_st5_ast; if (strcmp(str,"b_st5") == 0) return (void *) b_st5; if (strcmp(str,"dtheta_st5_c") == 0) return (void *) dtheta_st5_c; if (strcmp(str,"a_st6") == 0) return (void *) a_st6; if (strcmp(str,"theta_st6_0") == 0) return (void *) theta_st6_0; if (strcmp(str,"dtheta_st6_ast") == 0) return (void *) dtheta_st6_ast; if (strcmp(str,"b_st6") == 0) return (void *) b_st6; if (strcmp(str,"dtheta_st6_c") == 0) return (void *) dtheta_st6_c; if (strcmp(str,"a_st1") == 0) return (void *) a_st1; if (strcmp(str,"cosphi_st1_ast") == 0) return (void *) cosphi_st1_ast; if (strcmp(str,"b_st1") == 0) return (void *) b_st1; if (strcmp(str,"cosphi_st1_c") == 0) return (void *) cosphi_st1_c; if (strcmp(str,"a_st2") == 0) return (void *) a_st2; if (strcmp(str,"cosphi_st2_ast") == 0) return (void *) cosphi_st2_ast; if (strcmp(str,"b_st2") == 0) return (void *) b_st2; if (strcmp(str,"cosphi_st2_c") == 0) return (void *) cosphi_st2_c; return NULL; } diff --git a/src/USER-CGDNA/pair_oxdna_stk.h b/src/USER-CGDNA/pair_oxdna_stk.h index 950c27622..74a9a6bf6 100644 --- a/src/USER-CGDNA/pair_oxdna_stk.h +++ b/src/USER-CGDNA/pair_oxdna_stk.h @@ -1,81 +1,83 @@ /* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #ifdef PAIR_CLASS PairStyle(oxdna/stk,PairOxdnaStk) #else #ifndef LMP_PAIR_OXDNA_STK_H #define LMP_PAIR_OXDNA_STK_H #include "pair.h" namespace LAMMPS_NS { class PairOxdnaStk : public Pair { public: PairOxdnaStk(class LAMMPS *); virtual ~PairOxdnaStk(); virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); void init_style(); void init_list(int, class NeighList *); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); void write_data(FILE *); void write_data_all(FILE *); void *extract(const char *, int &); protected: // stacking interaction virtual double stacking_strength(double); double **epsilon_st, **a_st, **cut_st_0, **cut_st_c; double **cut_st_lo, **cut_st_hi; double **cut_st_lc, **cut_st_hc, **b_st_lo, **b_st_hi, **shift_st; double **cutsq_st_hc; double **a_st4, **theta_st4_0, **dtheta_st4_ast; double **b_st4, **dtheta_st4_c; double **a_st5, **theta_st5_0, **dtheta_st5_ast; double **b_st5, **dtheta_st5_c; double **a_st6, **theta_st6_0, **dtheta_st6_ast; double **b_st6, **dtheta_st6_c; double **a_st1, **cosphi_st1_ast, **b_st1, **cosphi_st1_c; double **a_st2, **cosphi_st2_ast, **b_st2, **cosphi_st2_c; + int seqdepflag; + virtual void allocate(); }; } #endif #endif /* ERROR/WARNING messages: E: Illegal ... command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. */