diff --git a/doc/src/Eqs/pair_dpd_conservative.jpg b/doc/src/Eqs/pair_dpd_conservative.jpg deleted file mode 100644 index aa0006caa..000000000 Binary files a/doc/src/Eqs/pair_dpd_conservative.jpg and /dev/null differ diff --git a/doc/src/Eqs/pair_dpd_conservative.tex b/doc/src/Eqs/pair_dpd_conservative.tex deleted file mode 100644 index db89b987a..000000000 --- a/doc/src/Eqs/pair_dpd_conservative.tex +++ /dev/null @@ -1,9 +0,0 @@ -\documentclass[12pt]{article} -\pagestyle{empty} -\begin{document} - -$$ -F^C = A \omega_{ij} \qquad \qquad r_{ij} < r_c -$$ - -\end{document} diff --git a/doc/src/Eqs/pair_dpd_energy.jpg b/doc/src/Eqs/pair_dpd_energy.jpg new file mode 100644 index 000000000..868a1cea0 Binary files /dev/null and b/doc/src/Eqs/pair_dpd_energy.jpg differ diff --git a/doc/src/Eqs/pair_dpd_energy.tex b/doc/src/Eqs/pair_dpd_energy.tex new file mode 100644 index 000000000..dc3d2759d --- /dev/null +++ b/doc/src/Eqs/pair_dpd_energy.tex @@ -0,0 +1,12 @@ +\documentclass[12pt]{article} +\pagestyle{empty} +\begin{document} + +\begin{eqnarray*} + du_{i}^{cond} & = & \kappa_{ij}(\frac{1}{\theta_{i}}-\frac{1}{\theta_{j}})\omega_{ij}^{2} + \alpha_{ij}\omega_{ij}\zeta_{ij}^{q}(\Delta{t})^{-1/2} \\ + du_{i}^{mech} & = & -\frac{1}{2}\gamma_{ij}\omega_{ij}^{2}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})^{2} - + \frac{\sigma^{2}_{ij}}{4}(\frac{1}{m_{i}}+\frac{1}{m_{j}})\omega_{ij}^{2} - + \frac{1}{2}\sigma_{ij}\omega_{ij}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})\zeta_{ij}(\Delta{t})^{-1/2} \\ +\end{eqnarray*} + +\end{document} diff --git a/doc/src/Eqs/pair_dpd_energy_terms.jpg b/doc/src/Eqs/pair_dpd_energy_terms.jpg new file mode 100644 index 000000000..c717e15c7 Binary files /dev/null and b/doc/src/Eqs/pair_dpd_energy_terms.jpg differ diff --git a/doc/src/Eqs/pair_dpd_energy_terms.tex b/doc/src/Eqs/pair_dpd_energy_terms.tex new file mode 100644 index 000000000..c684cedc2 --- /dev/null +++ b/doc/src/Eqs/pair_dpd_energy_terms.tex @@ -0,0 +1,11 @@ +\documentclass[12pt]{article} +\pagestyle{empty} +\begin{document} + +\begin{eqnarray*} + \alpha_{ij}^{2} & = & 2k_{B}\kappa_{ij} \\ + \sigma^{2}_{ij} & = & 2\gamma_{ij}k_{B}\Theta_{ij} \\ + \Theta_{ij}^{-1} & = & \frac{1}{2}(\frac{1}{\theta_{i}}+\frac{1}{\theta_{j}}) \\ +\end{eqnarray*} + +\end{document} diff --git a/doc/src/fix_dpd_energy.txt b/doc/src/fix_dpd_energy.txt new file mode 100644 index 000000000..0a3c1d413 --- /dev/null +++ b/doc/src/fix_dpd_energy.txt @@ -0,0 +1,83 @@ +"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 + +fix dpd/energy command :h3 + +[Syntax:] + +fix ID group-ID dpd/energy :pre + +ID, group-ID are documented in "fix"_fix.html command +dpd/energy = style name of this fix command :ul + +[Examples:] + +fix 1 all dpd/energy :pre + +[Description:] + +Perform constant energy dissipative particle dynamics (DPD-E) integration. +The fix {dpd/energy} updates the internal energies for particles in the group +at each timestep. The fix {dpd/energy} must be used in conjunction with a +deterministic integrator (e.g. "fix nve"_fix_nve.html) that updates +the particle positions and velocities. + +For fix {dpd/energy}, the particle internal temperature is related to +the particle internal energy through a mesoparticle equation of state. +An additional fix must be specified that defines the equation of state +for each particle, e.g. "fix eos/cv"_fix_eos_cv.html. + +The fix {dpd/energy} must be used with the "pair_style +dpd/fdt/energy"_pair_style.html command. + +Note that numerous variants of DPD can be specified by choosing an +appropriate combination of the integrator and "pair_style +dpd/fdt/energy"_pair_style.html command. DPD under isoenergetic conditions +can be specified by using fix {dpd/energy}, fix {nve} and pair_style +{dpd/fdt/energy}. DPD under isoenthalpic conditions can +be specified by using fix {dpd/energy}, fix {nph} and pair_style +{dpd/fdt/energy}. Examples of each DPD variant are provided in the +examples/USER/dpd directory. + +:line + +[Restrictions:] + +This command is part of the USER-DPD package. It is only enabled if +LAMMPS was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +This fix must be used with an additional fix that specifies time +integration, e.g. "fix nve"_fix_nve.html. + +The fix {dpd/energy} requires the {dpd} "atom_style"_atom_style.html +to be used in order to properly account for the particle internal +energies and temperature. + +The fix {dpd/energy} must be used with an additional fix that specifies the +mesoparticle equation of state for each particle. + +[Related commands:] + +"fix nve"_fix_nve.html "fix eos/cv"_fix_eos_cv.html + +[Default:] none + +:line + +:link(Lisal) +[(Lisal)] M. Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative +particle dynamics at isothermal, isobaric, isoenergetic, and +isoenthalpic conditions using Shardlow-like splitting algorithms.", +J. Chem. Phys., 135, 204105 (2011). + +:link(Larentzos) +[(Larentzos)] J.P. Larentzos, J.K. Brennan, J.D. Moore, and +W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative +Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research +Laboratory, Aberdeen Proving Ground, MD (2014). diff --git a/doc/src/pair_dpd_fdt.txt b/doc/src/pair_dpd_fdt.txt index ca1baeabe..86cd27b13 100644 --- a/doc/src/pair_dpd_fdt.txt +++ b/doc/src/pair_dpd_fdt.txt @@ -1,137 +1,154 @@ "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 dpd/fdt command :h3 pair_style dpd/fdt/energy command :h3 [Syntax:] pair_style style args :pre style = {dpd/fdt} or {dpd/fdt/energy} args = list of arguments for a particular style :ul {dpd/fdt} args = T cutoff seed T = temperature (temperature units) cutoff = global cutoff for DPD interactions (distance units) seed = random # seed (positive integer) {dpd/fdt/energy} args = cutoff seed cutoff = global cutoff for DPD interactions (distance units) seed = random # seed (positive integer) :pre [Examples:] pair_style dpd/fdt 300.0 2.5 34387 pair_coeff * * 3.0 1.0 2.5 :pre pair_style dpd/fdt/energy 2.5 34387 pair_coeff * * 3.0 1.0 0.1 2.5 :pre [Description:] -Styles {dpd/fdt} and {dpd/fdt/energy} set the fluctuation-dissipation -theorem parameters and compute the conservative force for dissipative -particle dynamics (DPD). The conservative force on atom I due to atom -J is given by - -:c,image(Eqs/pair_dpd_conservative.jpg) - -where the weighting factor, omega_ij, varies between 0 and 1, and is -chosen to have the following functional form: +Styles {dpd/fdt} and {dpd/fdt/energy} compute the force for dissipative +particle dynamics (DPD) simulations. The {dpd/fdt} style is used to +perform DPD simulations under isothermal and isobaric conditions, +while the {dpd/fdt/energy} style is used to perform DPD simulations +under isoenergetic and isoenthalpic conditions (see "(Lisal)"_#Lisal). +For DPD simulations in general, the force on atom I due to atom J is +given as a sum of 3 terms + +:c,image(Eqs/pair_dpd.jpg) + +where Fc is a conservative force, Fd is a dissipative force, and Fr is +a random force. Rij is a unit vector in the direction Ri - Rj, Vij is +the vector difference in velocities of the two atoms = Vi - Vj, alpha +is a Gaussian random number with zero mean and unit variance, dt is +the timestep size, and w(r) is a weighting factor that varies between +0 and 1. Rc is the cutoff. The weighting factor, omega_ij, varies +between 0 and 1, and is chosen to have the following functional form: :c,image(Eqs/pair_dpd_omega.jpg) -where Rij is a unit vector in the direction Ri - Rj, and Rc is the -cutoff. Note that alternative definitions of the weighting function -exist, but would have to be implemented as a separate pair style -command. - -These pair style differ from the other dpd styles in that the -dissipative and random forces are not computed within the pair style. -This style can be combined with the "fix shardlow"_fix_shardlow.html -to perform the stochastic integration of the dissipative and random -forces through the Shardlow splitting algorithm approach. - -The pairwise energy associated with styles {dpd/fdt} and -{dpd/fdt/energy} is only due to the conservative force term Fc, and is -shifted to be zero at the cutoff distance Rc. The pairwise virial is -calculated using only the conservative term. +Note that alternative definitions of the weighting function exist, but +would have to be implemented as a separate pair style command. For style {dpd/fdt}, the fluctuation-dissipation theorem defines gamma to be set equal to sigma*sigma/(2 T), where T is the set point temperature specified as a pair style parameter in the above examples. -This style can be combined with "fix shardlow"_fix_shardlow.html to -perform DPD simulations under isothermal and isobaric conditions (see -"(Lisal)"_#Lisal). The following coefficients must be defined for -each pair of atoms types via the "pair_coeff"_pair_coeff.html command -as in the examples above, or in the data file or restart files read by -the "read_data"_read_data.html or "read_restart"_read_restart.html -commands: +The following coefficients must be defined for each pair of atoms types +via the "pair_coeff"_pair_coeff.html command as in the examples above, +or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html commands: A (force units) sigma (force*time^(1/2) units) cutoff (distance units) :ul The last coefficient is optional. If not specified, the global DPD cutoff is used. -For style {dpd/fdt/energy}, the fluctuation-dissipation theorem -defines gamma to be set equal to sigma*sigma/(2 dpdTheta), where -dpdTheta is the average internal temperature for the pair. -Furthermore, the fluctuation-dissipation defines alpha*alpha to be set +Style {dpd/fdt/energy} is used to perform DPD simulations +under isoenergetic and isoenthalpic conditions. The fluctuation-dissipation +theorem defines gamma to be set equal to sigma*sigma/(2 dpdTheta), where +dpdTheta is the average internal temperature for the pair. The particle +internal temperature is related to the particle internal energy through +a mesoparticle equation of state (see "fix eos"_fix.html). The +differential internal conductive and mechanical energies are computed +within style {dpd/fdt/energy} as: + +:c,image(Eqs/pair_dpd_energy.jpg) + +where + +:c,image(Eqs/pair_dpd_energy_terms.jpg) + +Zeta_ij^q is a second Gaussian random number with zero mean and unit +variance that is used to compute the internal conductive energy. The +fluctuation-dissipation theorem defines alpha*alpha to be set equal to 2*kB*kappa, where kappa is the mesoparticle thermal -conductivity parameter. This style can be combined with "fix -shardlow"_fix_shardlow.html to perform DPD simulations under -isoenergetic and isoenthalpic conditions (see "(Lisal)"_#Lisal). The -following coefficients must be defined for each pair of atoms types -via the "pair_coeff"_pair_coeff.html command as in the examples above, -or in the data file or restart files read by the -"read_data"_read_data.html or "read_restart"_read_restart.html +conductivity parameter. The following coefficients must be defined for +each pair of atoms types via the "pair_coeff"_pair_coeff.html +command as in the examples above, or in the data file or restart files +read by the "read_data"_read_data.html or "read_restart"_read_restart.html commands: A (force units) sigma (force*time^(1/2) units) -kappa (1/time units) +kappa (energy*temperature/time units) cutoff (distance units) :ul The last coefficient is optional. If not specified, the global DPD cutoff is used. -For style {dpd/fdt/energy}, the particle internal temperature is -related to the particle internal energy through a mesoparticle -equation of state. Thus, an an additional "fix eos"_fix.html must be -specified. +The pairwise energy associated with styles {dpd/fdt} and +{dpd/fdt/energy} is only due to the conservative force term Fc, and is +shifted to be zero at the cutoff distance Rc. The pairwise virial is +calculated using only the conservative term. + +The forces computed through the {dpd/fdt} and {dpd/fdt/energy} styles +can be integrated with the velocity-Verlet integration scheme or the +Shardlow splitting integration scheme described by "(Lisal)"_#Lisal. +In the cases when these pair styles are combined with the +"fix shardlow"_fix_shardlow.html, these pair styles differ from the +other dpd styles in that the dissipative and random forces are split +from the force calculation and are not computed within the pair style. +Thus, only the conservative force is computed by the pair style, +while the stochastic integration of the dissipative and random forces +are handled through the Shardlow splitting algorithm approach. The +Shardlow splitting algorithm is advantageous, especially when +performing DPD under isoenergetic conditions, as it allows +significantly larger timesteps to be taken. :line [Restrictions:] These commands are part of the USER-DPD package. They are only enabled if LAMMPS was built with that package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. Pair styles {dpd/fdt} and {dpd/fdt/energy} require use of the -"comm_modify vel yes"_comm_modify.html option so that velocites are +"communicate vel yes"_communicate.html option so that velocites are stored by ghost atoms. Pair style {dpd/fdt/energy} requires "atom_style dpd"_atom_style.html to be used in order to properly account for the particle internal energies and temperatures. [Related commands:] "pair_coeff"_pair_coeff.html, "fix shardlow"_fix_shardlow.html [Default:] none :line :link(Lisal) [(Lisal)] M. Lisal, J.K. Brennan, J. Bonet Avalos, "Dissipative -particle dynamics as isothermal, isobaric, isoenergetic, and +particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms.", J. Chem. Phys., 135, 204105 (2011). diff --git a/examples/USER/dpd/README b/examples/USER/dpd/README index 668effbe2..e04010ac1 100644 --- a/examples/USER/dpd/README +++ b/examples/USER/dpd/README @@ -1,10 +1,12 @@ This directory contains input files for DPD simulations under isothermal, isoenergetic, isobaric and isoenthalpic conditions. In addition, there is also an example for a reaction DPD simulation under -isoenergetic conditions. All the DPD scenarios use the Shardlow -splitting algorithm to integrate the equations of motion. The compute -dpd command is used in the isoenergetic and isenthalpic case to +isoenergetic conditions. All the DPD scenarios that are named with +*-shardlow use the Shardlow splitting algorithm to integrate the +equations of motion. All the DPD scenarious that are named with +*-vv utilize the velocity-Verlet integration scheme. The compute dpd +command is used in the isoenergetic and isenthalpic case to demonstrate how one can access the particle internal energies. diff --git a/examples/USER/dpd/dpd-shardlow/in.dpd-shardlow b/examples/USER/dpd/dpd-shardlow/in.dpd-shardlow index 3f9db47e6..e6e46bc38 100644 --- a/examples/USER/dpd/dpd-shardlow/in.dpd-shardlow +++ b/examples/USER/dpd/dpd-shardlow/in.dpd-shardlow @@ -1,27 +1,27 @@ # Input File for DPD fluid under isothermal conditions using the VV-SSA integration scheme -log log.dpd +log log.dpd-shardlow boundary p p p units metal atom_style atomic # Can be either dpd or atomic read_data data.dpd comm_modify mode single vel yes mass 1 100.0 pair_style dpd/fdt 300.0 10.0 234324 pair_coeff 1 1 0.075 0.022 10.0 neighbor 2.0 bin neigh_modify every 1 delay 0 check no once no timestep 0.001 thermo 1 thermo_style custom step temp pe ke etotal thermo_modify format float %15.10f fix 1 all shardlow fix 2 all nve -run 100 \ No newline at end of file +run 100 diff --git a/examples/USER/dpd/dpd-shardlow/log.reference b/examples/USER/dpd/dpd-shardlow/log.dpd-shardlow.reference similarity index 92% rename from examples/USER/dpd/dpd-shardlow/log.reference rename to examples/USER/dpd/dpd-shardlow/log.dpd-shardlow.reference index 12f8f7001..9e11a9960 100644 --- a/examples/USER/dpd/dpd-shardlow/log.reference +++ b/examples/USER/dpd/dpd-shardlow/log.dpd-shardlow.reference @@ -1,173 +1,171 @@ -LAMMPS (7 Dec 2015) -# Input File for DPD fluid under isothermal conditions using the VV-SSA integration scheme boundary p p p units metal atom_style atomic # Can be either dpd or atomic read_data data.dpd orthogonal box = (-5.36874 -4.6558 -6.56118) to (61.4618 53.2342 46.2472) 1 by 1 by 1 MPI processor grid reading atoms ... 1000 atoms reading velocities ... 1000 velocities comm_modify mode single vel yes mass 1 100.0 pair_style dpd/fdt 300.0 10.0 234324 pair_coeff 1 1 0.075 0.022 10.0 neighbor 2.0 bin neigh_modify every 1 delay 0 check no once no timestep 0.001 thermo 1 thermo_style custom step temp pe ke etotal thermo_modify format float %15.10f fix 1 all shardlow fix 2 all nve run 100 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 12 10 9 -Memory usage per processor = 2.04518 Mbytes +Memory usage per processor = 2.04718 Mbytes Step Temp PotEng KinEng TotEng 0 128.6667660382 263.2538386154 16.6148533499 279.8686919654 1 128.8781761686 263.2538784644 16.6421529271 279.8960313916 2 129.0263870902 263.2539595162 16.6612915346 279.9152510508 3 129.0944237374 263.2540669039 16.6700771671 279.9241440710 4 129.1614377649 263.2542208758 16.6787307477 279.9329516235 5 129.5099128271 263.2544124900 16.7237296409 279.9781421309 - 6 129.4373659799 263.2546219015 16.7143616023 279.9689835038 + 6 129.4373659800 263.2546219015 16.7143616023 279.9689835038 7 129.5468806805 263.2548644992 16.7285033325 279.9833678316 8 129.6703137794 263.2551528171 16.7444423578 279.9995951748 9 129.7536788486 263.2554888044 16.7552073629 280.0106961673 10 129.6933335128 263.2558687434 16.7474149163 280.0032836597 11 130.0493631708 263.2562775241 16.7933893411 280.0496668651 12 130.3213023474 263.2567180413 16.8285050876 280.0852231289 13 130.5593614920 263.2571985052 16.8592458756 280.1164443808 14 130.1135609854 263.2576988467 16.8016792617 280.0593781083 15 130.6547973821 263.2582286670 16.8715695965 280.1297982635 16 130.9755543830 263.2587957218 16.9129892318 280.1717849537 17 131.2014468453 263.2594089178 16.9421589254 280.2015678432 18 131.5359736858 263.2600714133 16.9853566723 280.2454280856 19 131.5639698309 263.2607714057 16.9889718393 280.2497432450 20 131.8466997826 263.2615003685 17.0254810081 280.2869813767 21 131.7458627362 263.2622725589 17.0124598311 280.2747323900 22 132.0934657725 263.2630837288 17.0573461188 280.3204298476 23 132.1061515433 263.2639293632 17.0589842436 280.3229136067 24 132.0864214418 263.2648176945 17.0564364781 280.3212541726 25 132.4555532557 263.2657363510 17.1041027959 280.3698391469 26 132.5425428008 263.2667037975 17.1153358328 280.3820396303 27 132.6414596131 263.2677249519 17.1281090483 280.3958340002 28 132.8195594744 263.2687722206 17.1511072410 280.4198794616 29 133.0651588574 263.2698776260 17.1828217066 280.4526993326 30 133.3017699525 263.2710083469 17.2133755067 280.4843838536 31 133.2181215134 263.2721789243 17.2025739097 280.4747528340 32 133.5618245607 263.2733947608 17.2469565884 280.5203513492 33 133.5661164951 263.2746603944 17.2475108097 280.5221712041 34 133.9344464424 263.2759722947 17.2950735817 280.5710458764 35 134.0251961976 263.2773346108 17.3067921779 280.5841267887 36 134.3358724267 263.2787485272 17.3469100742 280.6256586014 37 134.6482162324 263.2802008254 17.3872433062 280.6674441317 38 134.2954310490 263.2816753288 17.3416878433 280.6233631722 39 134.0354062280 263.2831892100 17.3081106081 280.5912998182 40 134.0661172306 263.2847313607 17.3120763471 280.5968077078 41 134.3213973561 263.2863160883 17.3450408956 280.6313569839 42 134.4478244006 263.2879405395 17.3613665317 280.6493070711 43 134.5229893434 263.2896079217 17.3710726473 280.6606805690 44 134.2978694888 263.2913074700 17.3420027212 280.6333101912 45 134.4286053741 263.2930392576 17.3588847618 280.6519240193 46 134.3890734684 263.2948065124 17.3537799718 280.6485864842 47 134.7017125938 263.2966099975 17.3941513387 280.6907613362 48 135.3432781257 263.2984784239 17.4769972635 280.7754756874 49 135.2888717576 263.3003986994 17.4699717211 280.7703704205 50 134.8400489486 263.3023526413 17.4120148346 280.7143674760 51 134.9125407886 263.3043622408 17.4213757701 280.7257380109 52 134.9445891203 263.3064156298 17.4255141995 280.7319298293 53 134.9641746234 263.3085208561 17.4280432929 280.7365641489 54 135.1512290376 263.3106740078 17.4521977949 280.7628718026 55 135.3892461150 263.3128611111 17.4829331507 280.7957942618 56 135.3265159462 263.3150960609 17.4748327485 280.7899288094 57 135.3024789894 263.3173668060 17.4717288350 280.7890956410 58 135.2521455389 263.3196730859 17.4652292320 280.7849023179 59 135.0019475213 263.3220166727 17.4329209406 280.7549376133 60 135.3361351967 263.3244052062 17.4760748908 280.8004800970 61 135.3139260237 263.3268337328 17.4732070006 280.8000407335 62 135.7430391011 263.3293105744 17.5286187520 280.8579293264 63 136.0382719607 263.3318402706 17.5667424324 280.8985827031 64 136.0795308896 263.3343895372 17.5720702344 280.9064597716 65 136.5429311056 263.3369791756 17.6319095144 280.9688886899 66 136.6748062200 263.3396069611 17.6489386646 280.9885456257 67 136.9345368547 263.3422798556 17.6824779113 281.0247577668 68 136.5691107745 263.3449827879 17.6352901182 280.9802729061 69 137.0307306394 263.3477331218 17.6948994998 281.0426326215 70 137.1049105513 263.3505262239 17.7044784174 281.0550046413 71 137.2866781802 263.3533590313 17.7279502322 281.0813092635 72 137.3465172948 263.3562278664 17.7356773100 281.0919051764 73 137.4268150510 263.3591375866 17.7460462303 281.1051838170 74 137.7032485805 263.3620734178 17.7817423366 281.1438157544 75 138.2326762937 263.3650595529 17.8501078057 281.2151673586 76 138.4007179077 263.3680954506 17.8718071680 281.2399026186 77 138.5404740065 263.3711820461 17.8898539967 281.2610360428 78 138.8912099732 263.3742923151 17.9351448424 281.3094371575 79 138.9741246994 263.3774486985 17.9458516944 281.3233003929 80 139.4197628632 263.3806611895 18.0033973448 281.3840585343 81 140.0251686765 263.3839130457 18.0815739332 281.4654869789 82 140.4343690117 263.3872054888 18.1344143345 281.5216198234 83 140.8339845433 263.3905429049 18.1860170417 281.5765599466 84 141.2138623100 263.3939327814 18.2350709939 281.6290037753 85 141.4316440060 263.3973682789 18.2631933370 281.6605616159 86 141.6165387841 263.4008469122 18.2870689633 281.6879158755 87 141.7511584697 263.4043736626 18.3044525224 281.7088261850 88 141.8992649298 263.4079464450 18.3235776407 281.7315240856 89 142.0701382121 263.4115664661 18.3456426588 281.7572091249 90 141.8941246854 263.4152285669 18.3229138764 281.7381424432 91 141.9603905137 263.4189393903 18.3314708414 281.7504102317 92 142.2257908954 263.4226844171 18.3657422275 281.7884266446 93 142.5513186924 263.4264738040 18.4077779200 281.8342517239 94 142.6488079657 263.4303196853 18.4203667961 281.8506864814 95 142.7997830804 263.4342276788 18.4398623463 281.8740900251 96 143.4667875851 263.4381892468 18.5259932282 281.9641824750 97 143.4616614838 263.4421960775 18.5253312902 281.9675273677 98 143.3138701934 263.4462347092 18.5062468701 281.9524815793 99 143.5996902366 263.4503180925 18.5431550652 281.9934731576 100 143.4332992914 263.4544359567 18.5216688552 281.9761048118 -Loop time of 0.802761 on 1 procs for 100 steps with 1000 atoms +Loop time of 0.350154 on 1 procs for 100 steps with 1000 atoms -Performance: 10.763 ns/day, 2.230 hours/ns, 124.570 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 24.675 ns/day, 0.973 hours/ns, 285.589 timesteps/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.083614 | 0.083614 | 0.083614 | 0.0 | 10.42 -Neigh | 0.31261 | 0.31261 | 0.31261 | 0.0 | 38.94 -Comm | 0.012618 | 0.012618 | 0.012618 | 0.0 | 1.57 -Output | 0.0033751 | 0.0033751 | 0.0033751 | 0.0 | 0.42 -Modify | 0.38911 | 0.38911 | 0.38911 | 0.0 | 48.47 -Other | | 0.001439 | | | 0.18 +Pair | 0.041961 | 0.041961 | 0.041961 | 0.0 | 11.98 +Neigh | 0.16181 | 0.16181 | 0.16181 | 0.0 | 46.21 +Comm | 0.0074215 | 0.0074215 | 0.0074215 | 0.0 | 2.12 +Output | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.28 +Modify | 0.13485 | 0.13485 | 0.13485 | 0.0 | 38.51 +Other | | 0.003124 | | | 0.89 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 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+boundary p p p + +units metal # ev, ps +atom_style dpd # atomic atom style can also be used +read_data data.dpd + +comm_modify mode single vel yes +mass 1 125.9 + +pair_style dpd/fdt 300.0 8.6 245455 +pair_coeff 1 1 0.075 0.022 8.60 + +neighbor 2.0 bin +neigh_modify every 1 delay 0 check no once no + +timestep 0.001 + +fix 2 all nve + +variable totEnergy equal pe+ke + +thermo 10 +thermo_style custom step temp press pe ke v_totEnergy +thermo_modify format float %24.16f + +run 1000 diff --git a/examples/USER/dpd/dpd-vv/log.dpd-vv.reference b/examples/USER/dpd/dpd-vv/log.dpd-vv.reference new file mode 100644 index 000000000..02e5dc64f --- /dev/null +++ b/examples/USER/dpd/dpd-vv/log.dpd-vv.reference @@ -0,0 +1,169 @@ +boundary p p p + +units metal # ev, ps +atom_style dpd # atomic atom style can also be used +read_data data.dpd + orthogonal box = (-64.5 -64.5 -64.5) to (64.5 64.5 64.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10125 atoms + reading velocities ... + 10125 velocities + +comm_modify mode single vel yes +mass 1 125.9 + +pair_style dpd/fdt 300.0 8.6 245455 +pair_coeff 1 1 0.075 0.022 8.60 + +neighbor 2.0 bin +neigh_modify every 1 delay 0 check no once no + +timestep 0.001 + +fix 2 all nve + +variable totEnergy equal pe+ke + +thermo 10 +thermo_style custom step temp press pe ke v_totEnergy +thermo_modify format float %24.16f + +run 1000 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.6 + ghost atom cutoff = 10.6 + binsize = 5.3 -> bins = 25 25 25 +Memory usage per processor = 3.36353 Mbytes +Step Temp Press PotEng KinEng v_totEnergy + 0 301.4391322267262012 1549.5478087303108623 1188.6488072196075336 394.4722035796053206 1583.1210107992128542 + 10 301.1781716844517973 1472.5220704074272362 1188.7073118945888837 394.1307028613744592 1582.8380147559632860 + 20 301.3348035346627398 1561.5334938481948939 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980 299.3253482475718101 1439.7552468745370788 1187.8461953635626287 391.7060430682316792 1579.5522384317941942 + 990 299.5720628053319956 1537.8753917835106222 1187.7698518865308870 392.0289010679078388 1579.7987529544386689 + 1000 299.6565043425953263 1587.6003924665003524 1187.6939067472803799 392.1394037721581185 1579.8333105194385553 +Loop time of 16.4015 on 1 procs for 1000 steps with 10125 atoms + +Performance: 5.268 ns/day, 4.556 hours/ns, 60.970 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 | 5.3216 | 5.3216 | 5.3216 | 0.0 | 32.45 +Neigh | 10.155 | 10.155 | 10.155 | 0.0 | 61.91 +Comm | 0.49085 | 0.49085 | 0.49085 | 0.0 | 2.99 +Output | 0.0052254 | 0.0052254 | 0.0052254 | 0.0 | 0.03 +Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.82 +Other | | 0.2945 | | | 1.80 + +Nlocal: 10125 ave 10125 max 10125 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5827 ave 5827 max 5827 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 114808 ave 114808 max 114808 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 114808 +Ave neighs/atom = 11.3391 +Neighbor list builds = 1000 +Dangerous builds not checked +Total wall time: 0:00:16 diff --git a/examples/USER/dpd/dpde-shardlow/in.dpde-shardlow b/examples/USER/dpd/dpde-shardlow/in.dpde-shardlow index daac54395..68361adfa 100644 --- a/examples/USER/dpd/dpde-shardlow/in.dpde-shardlow +++ b/examples/USER/dpd/dpde-shardlow/in.dpde-shardlow @@ -1,31 +1,31 @@ # Input File for DPD fluid under isoenergetic conditions using the VV-SSA integration scheme -log log.dpde +log log.dpde-shardlow boundary p p p units metal # ev, ps atom_style dpd read_data data.dpde comm_modify mode single vel yes mass 1 100.0 pair_style dpd/fdt/energy 10.0 245455 pair_coeff 1 1 0.075 0.022 3.2E-5 10.00 neighbor 2.0 bin neigh_modify every 1 delay 0 check no once no timestep 0.001 compute dpdU all dpd variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2] thermo 1 thermo_style custom step temp pe ke v_totEnergy thermo_modify format float %15.10f fix 1 all shardlow fix 2 all nve fix 3 all eos/cv 0.0005 run 100 diff --git a/examples/USER/dpd/dpde-shardlow/log.reference b/examples/USER/dpd/dpde-shardlow/log.dpde-shardlow.reference similarity index 100% rename from examples/USER/dpd/dpde-shardlow/log.reference rename to examples/USER/dpd/dpde-shardlow/log.dpde-shardlow.reference diff --git a/examples/USER/dpd/dpde-vv/data.dpd b/examples/USER/dpd/dpde-vv/data.dpd new file mode 100644 index 000000000..db3bca08b --- /dev/null +++ b/examples/USER/dpd/dpde-vv/data.dpd @@ -0,0 +1,20266 @@ + + + + 10125 atoms + +1 atom types + + -64.50000000000000 64.50000000000000 xlo xhi + -64.50000000000000 64.50000000000000 ylo yhi + -64.50000000000000 64.50000000000000 zlo zhi + +Atoms + + 1 1 300.0 -22.6370299999999993 -91.9510879999999986 9.4323809999999995 + 2 1 300.0 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-0.5751030000000000 + 10115 2.6450399999999998 1.2527600000000001 -1.1002600000000000 + 10116 0.0841350000000000 -0.1050820000000000 -0.7963970000000000 + 10117 0.5114140000000000 0.8095680000000000 1.4086200000000000 + 10118 1.0897100000000000 1.7434799999999999 0.7039600000000000 + 10119 -0.2810860000000000 0.8528860000000000 2.0439400000000001 + 10120 -1.7760100000000001 1.2447999999999999 2.6038700000000001 + 10121 -0.0853425000000000 -0.0111739000000000 -0.3555990000000000 + 10122 -0.0345855000000000 0.7273720000000000 2.1164399999999999 + 10123 1.3896599999999999 0.8530720000000001 -1.3422900000000000 + 10124 -1.7561000000000000 -0.2917260000000000 -0.8027810000000000 + 10125 -1.3826300000000000 2.5092099999999999 0.5882660000000000 diff --git a/examples/USER/dpd/dpde-vv/in.dpde-vv b/examples/USER/dpd/dpde-vv/in.dpde-vv new file mode 100644 index 000000000..3ffcf0ec0 --- /dev/null +++ b/examples/USER/dpd/dpde-vv/in.dpde-vv @@ -0,0 +1,33 @@ +# INPUT FILE FOR DPD_Fluid + +log log.dpde-vv +boundary p p p + +units metal # ev, ps +atom_style dpd +read_data data.dpd + +comm_modify mode single vel yes +mass 1 125.9 + +pair_style dpd/fdt/energy 8.6 245455 +pair_coeff 1 1 0.075 0.022 3.2E-05 8.60 + +neighbor 2.0 bin +neigh_modify every 1 delay 0 check no once no + +timestep 0.001 + +fix 1 all dpd/energy +fix 2 all nve +fix 3 all eos/cv 0.00517041 + +compute dpdU all dpd + +variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2] + +thermo 10 +thermo_style custom step temp press pe ke c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4] +thermo_modify format float %24.16f + +run 1000 diff --git a/examples/USER/dpd/dpde-vv/log.dpde-vv.reference b/examples/USER/dpd/dpde-vv/log.dpde-vv.reference new file mode 100644 index 000000000..7bc7bda36 --- /dev/null +++ b/examples/USER/dpd/dpde-vv/log.dpde-vv.reference @@ -0,0 +1,173 @@ +boundary p p p + +units metal # ev, ps +atom_style dpd +read_data data.dpd + orthogonal box = (-64.5 -64.5 -64.5) to (64.5 64.5 64.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10125 atoms + reading velocities ... + 10125 velocities + +comm_modify mode single vel yes +mass 1 125.9 + +pair_style dpd/fdt/energy 8.6 245455 +pair_coeff 1 1 0.075 0.022 3.2E-05 8.60 + +neighbor 2.0 bin +neigh_modify every 1 delay 0 check no once no + +timestep 0.001 + +fix 1 all dpd/energy +fix 2 all nve +fix 3 all eos/cv 0.00517041 + +compute dpdU all dpd + +variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2] + +thermo 10 +thermo_style custom step temp press pe ke c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4] +thermo_modify format float %24.16f + +run 1000 +Neighbor list info ... + 1 neighbor list requests + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.6 + ghost atom cutoff = 10.6 + binsize = 5.3 -> bins = 25 25 25 +Memory usage per processor = 3.36353 Mbytes +Step Temp Press PotEng KinEng c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4] + 0 301.4391322267262012 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1489.7316698898257528 1187.8432331161868660 394.2342534877078606 7852.5601875000047585 7853.5840096862748396 17288.2216837901723920 299.9819468620868292 + 1000 301.3195135766228532 1562.6587211933920116 1187.8034267774903583 394.3156670604516307 7852.5601874999356369 7853.5372636956635688 17288.2165450335414789 299.9807651637231629 +Loop time of 21.3308 on 1 procs for 1000 steps with 10125 atoms + +Performance: 4.050 ns/day, 5.925 hours/ns, 46.880 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 | 10.099 | 10.099 | 10.099 | 0.0 | 47.34 +Neigh | 10.145 | 10.145 | 10.145 | 0.0 | 47.56 +Comm | 0.49807 | 0.49807 | 0.49807 | 0.0 | 2.33 +Output | 0.011203 | 0.011203 | 0.011203 | 0.0 | 0.05 +Modify | 0.28296 | 0.28296 | 0.28296 | 0.0 | 1.33 +Other | | 0.295 | | | 1.38 + +Nlocal: 10125 ave 10125 max 10125 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5824 ave 5824 max 5824 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 114682 ave 114682 max 114682 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 114682 +Ave neighs/atom = 11.3266 +Neighbor list builds = 1000 +Dangerous builds not checked +Total wall time: 0:00:21 diff --git a/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow b/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow index 31e30f261..432c666c7 100644 --- a/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow +++ b/examples/USER/dpd/dpdh-shardlow/in.dpdh-shardlow @@ -1,31 +1,31 @@ # Input File for DPD fluid under isoenthalpic conditions using the VV-SSA integration scheme -log log.dpdh +log log.dpdh-shardlow boundary p p p units metal # ev, ps atom_style dpd read_data data.dpdh comm_modify mode single vel yes mass 1 100.0 pair_style dpd/fdt/energy 10.0 234324 pair_coeff 1 1 0.075 0.022 3.2E-5 10.0 neighbor 2.0 bin neigh_modify every 1 delay 0 check no once no timestep 0.001 compute dpdU all dpd variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[1]+press*vol thermo 1 thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc thermo_modify format float %15.10f fix 1 all shardlow fix 0 all nph iso 0.0 0.0 1000.0 fix 2 all eos/cv 0.0005 -run 100 \ No newline at end of file +run 100 diff --git a/examples/USER/dpd/dpdh-shardlow/log.reference b/examples/USER/dpd/dpdh-shardlow/log.dpdh-shardlow.reference similarity index 65% rename from examples/USER/dpd/dpdh-shardlow/log.reference rename to examples/USER/dpd/dpdh-shardlow/log.dpdh-shardlow.reference index 5a4ae28db..e36c31774 100644 --- a/examples/USER/dpd/dpdh-shardlow/log.reference +++ b/examples/USER/dpd/dpdh-shardlow/log.dpdh-shardlow.reference @@ -1,177 +1,175 @@ -LAMMPS (7 Dec 2015) -# Input File for DPD fluid under isenthalpic conditions using the VV-SSA integration scheme boundary p p p units metal # ev, ps atom_style dpd read_data data.dpdh orthogonal box = (-64.5 -64.5 -64.5) to (64.5 64.5 64.5) 1 by 1 by 1 MPI processor grid reading atoms ... 10125 atoms reading velocities ... 10125 velocities comm_modify mode single vel yes mass 1 100.0 pair_style dpd/fdt/energy 10.0 234324 pair_coeff 1 1 0.075 0.022 3.2E-5 10.0 neighbor 2.0 bin neigh_modify every 1 delay 0 check no once no timestep 0.001 compute dpdU all dpd variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[1]+press*vol thermo 1 thermo_style custom step temp press vol pe ke v_totEnergy cella cellb cellc thermo_modify format float %15.10f fix 1 all shardlow fix 0 all nph iso 0.0 0.0 1000.0 fix 2 all eos/cv 0.0005 run 100 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 22 22 22 -Memory usage per processor = 6.99064 Mbytes -Step Temp Press Volume PotEng KinEng totEnerg Cella Cellb Cellc +Memory usage per processor = 6.48143 Mbytes +Step Temp Press Volume PotEng KinEng 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6055590051.6433181763 129.0000098689 129.0000098689 129.0000098689 + 93 245.1381056687 2820.9732811388 2146689.5034558061 2638.5824451870 320.7950076360 6055758210.2774200439 129.0000100846 129.0000100846 129.0000100846 + 94 245.2954807041 2821.0619342131 2146689.5143434699 2638.5485198222 321.0009532826 6055948551.7882709503 129.0000103027 129.0000103027 129.0000103027 + 95 245.3535822199 2821.0860553731 2146689.5253476589 2638.5144817512 321.0769866522 6056000363.5151576996 129.0000105232 129.0000105232 129.0000105232 + 96 245.5013476026 2821.1682908185 2146689.5364683764 2638.4801107361 321.2703568219 6056176929.0169925690 129.0000107459 129.0000107459 129.0000107459 + 97 245.4166531417 2821.0989038023 2146689.5477056229 2638.4453663061 321.1595231342 6056028008.1910057068 129.0000109710 129.0000109710 129.0000109710 + 98 245.4121937790 2821.0817490953 2146689.5590593945 2638.4097762390 321.1536874797 6055991214.3494396210 129.0000111984 129.0000111984 129.0000111984 + 99 245.4532592994 2821.0946353191 2146689.5705296928 2638.3738037546 321.2074270397 6056018909.4480972290 129.0000114282 129.0000114282 129.0000114282 + 100 245.7500657390 2821.2735939427 2146689.5821165247 2638.3375549051 321.5958367642 6056403111.1006488800 129.0000116603 129.0000116603 129.0000116603 +Loop time of 4.05006 on 1 procs for 100 steps with 10125 atoms -Performance: 2.025 ns/day, 11.852 hours/ns, 23.438 timesteps/s +Performance: 2.133 ns/day, 11.250 hours/ns, 24.691 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 | 0.40111 | 0.40111 | 0.40111 | 0.0 | 9.40 -Neigh | 1.4039 | 1.4039 | 1.4039 | 0.0 | 32.90 -Comm | 0.040107 | 0.040107 | 0.040107 | 0.0 | 0.94 -Output | 0.012053 | 0.012053 | 0.012053 | 0.0 | 0.28 -Modify | 2.4038 | 2.4038 | 2.4038 | 0.0 | 56.34 -Other | | 0.005648 | | | 0.13 +Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 11.50 +Neigh | 1.4713 | 1.4713 | 1.4713 | 0.0 | 36.33 +Comm | 0.05567 | 0.05567 | 0.05567 | 0.0 | 1.37 +Output | 0.011364 | 0.011364 | 0.011364 | 0.0 | 0.28 +Modify | 2.0158 | 2.0158 | 2.0158 | 0.0 | 49.77 +Other | | 0.03004 | | | 0.74 Nlocal: 10125 ave 10125 max 10125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6703 ave 6703 max 6703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166831 ave 166831 max 166831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166831 Ave neighs/atom = 16.4771 Neighbor list builds = 100 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:04 diff --git a/examples/USER/dpd/dpdp-shardlow/in.dpdp-shardlow b/examples/USER/dpd/dpdp-shardlow/in.dpdp-shardlow index 7f64d4031..1d5eb5dd7 100644 --- a/examples/USER/dpd/dpdp-shardlow/in.dpdp-shardlow +++ b/examples/USER/dpd/dpdp-shardlow/in.dpdp-shardlow @@ -1,27 +1,27 @@ # Input File for DPD fluid under isobaric conditions using the VV-SSA integration scheme -log log.dpdp +log log.dpdp-shardlow boundary p p p units metal atom_style atomic # Can be either dpd or atomic read_data data.dpd comm_modify mode single vel yes mass 1 100.0 pair_style dpd/fdt 300.0 10.0 234324 pair_coeff 1 1 0.075 0.022 10.0 neighbor 2.0 bin neigh_modify every 1 delay 0 check no once no timestep 0.001 thermo 1 thermo_style custom step temp press vol pe ke etotal enthalpy cella cellb cellc thermo_modify format float %15.10f fix 1 all shardlow fix 0 all nph iso 0.0 0.0 1000.0 -run 100 \ No newline at end of file +run 100 diff --git a/examples/USER/dpd/dpdp-shardlow/log.reference b/examples/USER/dpd/dpdp-shardlow/log.dpdp-shardlow.reference similarity index 68% rename from examples/USER/dpd/dpdp-shardlow/log.reference rename to examples/USER/dpd/dpdp-shardlow/log.dpdp-shardlow.reference index 9cb6f0c53..fbda73b79 100644 --- a/examples/USER/dpd/dpdp-shardlow/log.reference +++ b/examples/USER/dpd/dpdp-shardlow/log.dpdp-shardlow.reference @@ -1,173 +1,171 @@ -LAMMPS (7 Dec 2015) -# Input File for DPD fluid under isobaric conditions using the VV-SSA integration scheme boundary p p p units metal atom_style atomic # Can be either dpd or atomic read_data data.dpd orthogonal box = (-5.36874 -4.6558 -6.56118) to (61.4618 53.2342 46.2472) 1 by 1 by 1 MPI processor grid reading atoms ... 1000 atoms reading velocities ... 1000 velocities comm_modify mode single vel yes mass 1 100.0 pair_style dpd/fdt 300.0 10.0 234324 pair_coeff 1 1 0.075 0.022 10.0 neighbor 2.0 bin neigh_modify every 1 delay 0 check no once no timestep 0.001 thermo 1 thermo_style custom step temp press vol pe ke etotal enthalpy cella cellb cellc thermo_modify format float %15.10f fix 1 all shardlow fix 0 all nph iso 0.0 0.0 1000.0 run 100 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 12 10 9 -Memory usage per processor = 2.04518 Mbytes +Memory usage per processor = 2.04718 Mbytes Step Temp Press Volume PotEng KinEng TotEng Enthalpy Cella Cellb Cellc 0 128.6667660382 3065.7908751302 204306.2673181506 263.2538386154 16.6148533499 279.8686919654 670.8120681014 66.8305353589 57.8900140312 52.8084103339 1 128.8781761640 3065.9340218365 204306.2673289568 263.2538784443 16.6421529266 279.8960313709 670.8576613026 66.8305353600 57.8900140323 52.8084103348 2 129.0263870719 3066.0331169958 204306.2673613764 263.2539594358 16.6612915322 279.9152509680 670.8895173736 66.8305353636 57.8900140353 52.8084103376 3 129.0944236964 3066.0775853577 204306.2674154095 263.2540667231 16.6700771618 279.9241438848 670.9040809083 66.8305353695 57.8900140404 52.8084103423 4 129.1614376919 3066.1201695887 204306.2674910565 263.2542205543 16.6787307383 279.9329512926 670.9183187148 66.8305353777 57.8900140476 52.8084103488 5 129.5099127127 3066.3516291155 204306.2675883183 263.2544119877 16.7237296261 279.9781416138 670.9930244672 66.8305353883 57.8900140568 52.8084103572 6 129.4373658155 3066.2979832897 204306.2677071957 263.2546211781 16.7143615811 279.9689827592 670.9770250342 66.8305354013 57.8900140680 52.8084103674 7 129.5468804564 3066.3661894656 204306.2678476885 263.2548635146 16.7285033035 279.9833668181 671.0001068740 66.8305354166 57.8900140813 52.8084103795 - 8 129.6703134859 3066.4427527412 204306.2680097974 263.2551515311 16.7444423199 279.9995938510 671.0260974093 66.8305354343 57.8900140966 52.8084103935 - 9 129.7536784769 3066.4909380739 204306.2681935228 263.2554871768 16.7552073149 280.0106944917 671.0433428967 66.8305354543 57.8900141139 52.8084104093 - 10 129.6933330547 3066.4412060161 204306.2683988648 263.2558667340 16.7474148571 280.0032815912 671.0295886589 66.8305354767 57.8900141333 52.8084104270 + 8 129.6703134859 3066.4427527412 204306.2680097972 263.2551515311 16.7444423199 279.9995938510 671.0260974093 66.8305354343 57.8900140966 52.8084103935 + 9 129.7536784769 3066.4909380739 204306.2681935227 263.2554871768 16.7552073149 280.0106944917 671.0433428967 66.8305354543 57.8900141139 52.8084104093 + 10 129.6933330547 3066.4412060161 204306.2683988647 263.2558667340 16.7474148571 280.0032815912 671.0295886589 66.8305354767 57.8900141333 52.8084104270 11 130.0493626138 3066.6716229532 204306.2686258238 263.2562750927 16.7933892692 280.0496643619 671.1053541603 66.8305355014 57.8900141547 52.8084104465 - 12 130.3213016818 3066.8440489028 204306.2688744016 263.2567151478 16.8285050016 280.0852201494 671.1628978279 66.8305355285 57.8900141782 52.8084104680 - 13 130.5593607103 3066.9922169334 204306.2691445990 263.2571951093 16.8592457746 280.1164408840 671.2130131637 66.8305355580 57.8900142037 52.8084104912 - 14 130.1135600843 3066.6777117324 204306.2694364157 263.2576949083 16.8016791453 280.0593740536 671.1158418322 66.8305355898 57.8900142313 52.8084105164 + 12 130.3213016818 3066.8440489028 204306.2688744015 263.2567151478 16.8285050016 280.0852201494 671.1628978279 66.8305355285 57.8900141782 52.8084104680 + 13 130.5593607103 3066.9922169334 204306.2691445989 263.2571951093 16.8592457746 280.1164408840 671.2130131637 66.8305355580 57.8900142037 52.8084104912 + 14 130.1135600843 3066.6777117324 204306.2694364155 263.2576949083 16.8016791453 280.0593740536 671.1158418322 66.8305355898 57.8900142313 52.8084105164 15 130.6547963417 3067.0283008545 204306.2697498515 263.2582241459 16.8715694622 280.1297936080 671.2309683942 66.8305356240 57.8900142609 52.8084105434 - 16 130.9755531935 3067.2288355184 204306.2700849087 263.2587905777 16.9129890783 280.1717796560 671.2985268537 66.8305356605 57.8900142926 52.8084105723 - 17 131.2014454974 3067.3641769107 204306.2704415885 263.2594031106 16.9421587513 280.2015618620 671.3455682001 66.8305356994 57.8900143262 52.8084106030 - 18 131.5359721707 3067.5714631111 204306.2708198917 263.2600649028 16.9853564767 280.2454213795 671.4158611542 66.8305357407 57.8900143620 52.8084106356 - 19 131.5639681439 3067.5705655906 204306.2712198193 263.2607641517 16.9889716215 280.2497357731 671.4200618636 66.8305357843 57.8900143997 52.8084106700 - 20 131.8466979060 3067.7405506504 204306.2716413718 263.2614923308 17.0254807658 280.2869730966 671.4789761415 66.8305358302 57.8900144396 52.8084107064 - 21 131.7458606698 3067.6501610601 204306.2720845496 263.2622636973 17.0124595643 280.2747232616 671.4552008593 66.8305358786 57.8900144814 52.8084107445 - 22 132.0934634942 3067.8611721914 204306.2725493531 263.2630740031 17.0573458246 280.3204198277 671.5278060235 66.8305359292 57.8900145253 52.8084107846 - 23 132.1061490539 3067.8452272408 204306.2730357831 263.2639187332 17.0589839221 280.3229026553 671.5282565150 66.8305359823 57.8900145713 52.8084108265 - 24 132.0864187320 3067.8064692879 204306.2735438392 263.2648061201 17.0564361282 280.3212422483 671.5216547458 66.8305360377 57.8900146193 52.8084108703 - 25 132.4555503012 3068.0294628610 204306.2740735222 263.2657237919 17.1041024143 280.3698262063 671.5986754029 66.8305360954 57.8900146693 52.8084109159 - 26 132.5425396026 3068.0605856855 204306.2746248329 263.2666902136 17.1153354198 280.3820256334 671.6148446047 66.8305361555 57.8900147214 52.8084109634 - 27 132.6414561712 3068.0981288018 204306.2751977716 263.2677103029 17.1281086038 280.3958189068 671.6334263968 66.8305362180 57.8900147755 52.8084110128 - 28 132.8195557714 3068.1880757315 204306.2757923386 263.2687564664 17.1511067628 280.4198632292 671.6689417066 66.8305362828 57.8900148316 52.8084110640 - 29 133.0651548752 3068.3224074813 204306.2764085349 263.2698607264 17.1828211924 280.4526819188 671.7188912867 66.8305363500 57.8900148898 52.8084111171 - 30 133.3017656825 3068.4496355722 204306.2770463614 263.2709902617 17.2133749553 280.4843652170 671.7667996729 66.8305364196 57.8900149501 52.8084111721 - 31 133.2181169549 3068.3592522301 204306.2777058183 263.2721596133 17.2025733211 280.4747329344 671.7456431539 66.8305364915 57.8900150123 52.8084112289 - 32 133.5618196837 3068.5561657520 204306.2783869057 263.2733741839 17.2469559586 280.5203301425 671.8163516770 66.8305365658 57.8900150767 52.8084112875 - 33 133.5661113072 3068.5225231843 204306.2790896243 263.2746385114 17.2475101397 280.5221486512 671.8138814999 66.8305366424 57.8900151430 52.8084113481 - 34 133.9344409280 3068.7332886556 204306.2798139751 263.2759490654 17.2950728696 280.5710219350 671.8896325541 66.8305367214 57.8900152115 52.8084114105 - 35 134.0251903481 3068.7554422023 204306.2805599585 263.2773099950 17.3067914225 280.5841014175 671.9055384405 66.8305368027 57.8900152819 52.8084114748 - 36 134.3358662330 3068.9247619878 204306.2813275753 263.2787224847 17.3469092744 280.6256317591 671.9686615663 66.8305368864 57.8900153544 52.8084115409 - 37 134.6482096693 3069.0939486549 204306.2821168267 263.2801733161 17.3872424587 280.6674157749 672.0320214328 66.8305369724 57.8900154290 52.8084116089 - 38 134.2954241696 3068.8129844727 204306.2829277122 263.2816463125 17.3416869550 280.6233332675 671.9521124987 66.8305370609 57.8900155056 52.8084116788 - 39 134.0353990053 3068.5937480649 204306.2837602304 263.2831586466 17.3081096754 280.5912683220 671.8920925677 66.8305371516 57.8900155842 52.8084117505 - 40 134.0661096287 3068.5695889226 204306.2846143801 263.2846992099 17.3120753654 280.5967745753 671.8945197323 66.8305372448 57.8900156649 52.8084118241 - 41 134.3213893449 3068.6956839852 204306.2854901620 263.2862823101 17.3450398611 280.6313221711 671.9451483911 66.8305373403 57.8900157476 52.8084118996 - 42 134.4478159847 3068.7334555670 204306.2863875761 263.2879050936 17.3613654449 280.6492705385 671.9679150326 66.8305374381 57.8900158323 52.8084119769 - 43 134.5229805032 3068.7357045584 204306.2873066232 263.2895707681 17.3710715057 280.6606422738 671.9795753149 66.8305375383 57.8900159191 52.8084120561 - 44 134.2978602830 3068.5344030900 204306.2882473021 263.2912685684 17.3420015325 280.6332701009 671.9265353900 66.8305376409 57.8900160080 52.8084121371 - 45 134.4285957415 3068.5722177449 204306.2892096126 263.2929985679 17.3588835179 280.6518820858 671.9499712659 66.8305377458 57.8900160989 52.8084122200 - 46 134.3890633912 3068.4939450711 204306.2901935543 263.2947639946 17.3537786705 280.6485426651 671.9366525574 66.8305378531 57.8900161918 52.8084123048 + 16 130.9755531935 3067.2288355184 204306.2700849086 263.2587905777 16.9129890783 280.1717796560 671.2985268537 66.8305356605 57.8900142926 52.8084105723 + 17 131.2014454974 3067.3641769107 204306.2704415883 263.2594031106 16.9421587513 280.2015618620 671.3455682001 66.8305356994 57.8900143262 52.8084106030 + 18 131.5359721707 3067.5714631111 204306.2708198916 263.2600649028 16.9853564767 280.2454213795 671.4158611542 66.8305357407 57.8900143620 52.8084106356 + 19 131.5639681439 3067.5705655906 204306.2712198192 263.2607641517 16.9889716215 280.2497357731 671.4200618636 66.8305357843 57.8900143997 52.8084106700 + 20 131.8466979060 3067.7405506504 204306.2716413717 263.2614923308 17.0254807658 280.2869730966 671.4789761415 66.8305358302 57.8900144396 52.8084107064 + 21 131.7458606698 3067.6501610601 204306.2720845494 263.2622636973 17.0124595643 280.2747232616 671.4552008593 66.8305358786 57.8900144814 52.8084107445 + 22 132.0934634942 3067.8611721914 204306.2725493530 263.2630740031 17.0573458246 280.3204198277 671.5278060235 66.8305359292 57.8900145253 52.8084107846 + 23 132.1061490539 3067.8452272408 204306.2730357830 263.2639187332 17.0589839221 280.3229026553 671.5282565150 66.8305359823 57.8900145713 52.8084108265 + 24 132.0864187320 3067.8064692879 204306.2735438391 263.2648061201 17.0564361282 280.3212422483 671.5216547458 66.8305360377 57.8900146193 52.8084108703 + 25 132.4555503012 3068.0294628610 204306.2740735220 263.2657237919 17.1041024143 280.3698262063 671.5986754029 66.8305360954 57.8900146693 52.8084109159 + 26 132.5425396026 3068.0605856855 204306.2746248327 263.2666902136 17.1153354198 280.3820256334 671.6148446047 66.8305361555 57.8900147214 52.8084109634 + 27 132.6414561712 3068.0981288018 204306.2751977713 263.2677103029 17.1281086038 280.3958189068 671.6334263968 66.8305362180 57.8900147755 52.8084110128 + 28 132.8195557714 3068.1880757315 204306.2757923383 263.2687564664 17.1511067628 280.4198632292 671.6689417066 66.8305362828 57.8900148316 52.8084110640 + 29 133.0651548752 3068.3224074813 204306.2764085347 263.2698607264 17.1828211924 280.4526819188 671.7188912867 66.8305363500 57.8900148898 52.8084111171 + 30 133.3017656825 3068.4496355722 204306.2770463612 263.2709902617 17.2133749553 280.4843652170 671.7667996729 66.8305364196 57.8900149501 52.8084111721 + 31 133.2181169549 3068.3592522301 204306.2777058180 263.2721596133 17.2025733211 280.4747329344 671.7456431539 66.8305364915 57.8900150123 52.8084112289 + 32 133.5618196837 3068.5561657520 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3069.4447568636 204306.3365185501 263.3805326609 18.0033931609 281.3839258218 672.7933700502 66.8305429042 57.8900205672 52.8084162961 + 81 140.0251352305 3069.7614239791 204306.3382596380 263.3837812869 18.0815696143 281.4653509011 672.9151792214 66.8305430941 57.8900207316 52.8084164461 + 82 140.4343345655 3069.9447540285 204306.3400223666 263.3870704597 18.1344098865 281.5214803462 672.9946899248 66.8305432863 57.8900208981 52.8084165980 + 83 140.8339491089 3070.1205252103 204306.3418067374 263.3904045656 18.1860124661 281.5764170317 673.0720440188 66.8305434808 57.8900210667 52.8084167517 + 84 141.2138258327 3070.2828678237 204306.3436127514 263.3937910919 18.2350662835 281.6288573754 673.1451894287 66.8305436777 57.8900212372 52.8084169073 + 85 141.4316065757 3070.3348892447 204306.3454404095 263.3972231992 18.2631885036 281.6604117028 673.1833809261 66.8305438770 57.8900214099 52.8084170648 + 86 141.6165004814 3070.3639126512 204306.3472897119 263.4006984023 18.2870640172 281.6877624195 673.2144361936 66.8305440787 57.8900215845 52.8084172241 + 87 141.7511192071 3070.3578486993 204306.3491606587 263.4042216826 18.3044474524 281.7086691350 673.2345732314 66.8305442827 57.8900217612 52.8084173853 + 88 141.8992247234 3070.3595802006 204306.3510532499 263.4077909549 18.3235724488 281.7313634037 673.2574919246 66.8305444890 57.8900219400 52.8084175484 + 89 142.0700970483 3070.3750740931 204306.3529674857 263.4114074261 18.3456373433 281.7570447694 673.2851527089 66.8305446978 57.8900221208 52.8084177133 + 90 141.8940825299 3070.1552595577 204306.3549033653 263.4150659370 18.3229084328 281.7379743697 673.2380557076 66.8305449088 57.8900223036 52.8084178801 + 91 141.9603474040 3070.0979256101 204306.3568608877 263.4187731305 18.3314652746 281.7502384052 673.2430123833 66.8305451223 57.8900224885 52.8084180488 + 92 142.2257467272 3070.1741170513 204306.3588400529 263.4225144876 18.3657365240 281.7882510116 673.2907445632 66.8305453381 57.8900226755 52.8084182193 + 93 142.5512734406 3070.2900234936 204306.3608408618 263.4263001648 18.4077720766 281.8340722414 673.3513497860 66.8305455562 57.8900228644 52.8084183917 + 94 142.6487617290 3070.2508281658 204306.3628633145 263.4301422965 18.4203608255 281.8505031221 673.3627864321 66.8305457768 57.8900230555 52.8084185659 + 95 142.7997358153 3070.2465681156 204306.3649074107 263.4340465006 18.4398562429 281.8739027435 673.3856467375 66.8305459996 57.8900232485 52.8084187421 + 96 143.4667389211 3070.5895488558 204306.3669731518 263.4380042392 18.5259869441 281.9639911833 673.5194753590 66.8305462249 57.8900234436 52.8084189200 + 97 143.4616118167 3070.4774890551 204306.3690605387 263.4420072006 18.5253248766 281.9673320772 673.5085306100 66.8305464525 57.8900236408 52.8084190999 + 98 143.3138195521 3070.2680530999 204306.3711695701 263.4460419232 18.5062403307 281.9522822539 673.4667779706 66.8305466824 57.8900238400 52.8084192816 + 99 143.5996384267 3070.3502690101 204306.3733002460 263.4501213575 18.5431483749 281.9932697324 673.5182535422 66.8305469148 57.8900240412 52.8084194652 + 100 143.4332465710 3070.1261458307 204306.3754525654 263.4542352328 18.5216620473 281.9758972802 673.4723054704 66.8305471495 57.8900242445 52.8084196506 +Loop time of 0.363578 on 1 procs for 100 steps with 1000 atoms -Performance: 11.163 ns/day, 2.150 hours/ns, 129.206 timesteps/s -99.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 23.764 ns/day, 1.010 hours/ns, 275.044 timesteps/s +99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.081886 | 0.081886 | 0.081886 | 0.0 | 10.58 -Neigh | 0.29547 | 0.29547 | 0.29547 | 0.0 | 38.18 -Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 1.56 -Output | 0.0047195 | 0.0047195 | 0.0047195 | 0.0 | 0.61 -Modify | 0.37794 | 0.37794 | 0.37794 | 0.0 | 48.83 -Other | | 0.001861 | | | 0.24 +Pair | 0.04388 | 0.04388 | 0.04388 | 0.0 | 12.07 +Neigh | 0.16374 | 0.16374 | 0.16374 | 0.0 | 45.04 +Comm | 0.0078104 | 0.0078104 | 0.0078104 | 0.0 | 2.15 +Output | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.48 +Modify | 0.14291 | 0.14291 | 0.14291 | 0.0 | 39.31 +Other | | 0.003504 | | | 0.96 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1728 ave 1728 max 1728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18783 ave 18783 max 18783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18783 Ave neighs/atom = 18.783 Neighbor list builds = 100 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:00 diff --git a/examples/USER/dpd/dpdrx-shardlow/in.dpdrx b/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow similarity index 98% rename from examples/USER/dpd/dpdrx-shardlow/in.dpdrx rename to examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow index 585a2956d..e65b5a14d 100755 --- a/examples/USER/dpd/dpdrx-shardlow/in.dpdrx +++ b/examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow @@ -1,59 +1,59 @@ # Example for running DPD-RX -log log.dpdrx +log log.dpdrx-shardlow boundary p p p units metal # ev, ps atom_style dpd atom_modify map array fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1 lattice hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1 region box block 0 6.0 0 6.0 0.0 6.0 units lattice create_box 2 box region atoms block 0 6.0 0 6.0 0.0 6.0 units lattice create_atoms 1 region atoms comm_modify mode single vel yes mass * 222.12 #Set concentrations set atom * d_rdx 1.00 set atom * d_h2 0.0 set atom * d_no2 0.0 set atom * d_n2 0.0 set atom * d_hcn 0.0 set atom * d_no 0.0 set atom * d_h2o 0.0 set atom * d_co 0.0 set atom * d_co2 0.0 #Set the kinetic temperature of the particles velocity all create 2065.0 875661 dist gaussian #Set the internal temperature of the particles set atom * dpd/theta 2065.00 timestep 0.001 pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00 fix 1 all shardlow fix 2 all nve fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx compute dpdU all dpd compute dpdUatom all dpd/atom compute crdx all property/atom d_rdx variable totEnergy equal pe+c_dpdU[1]+c_dpdU[2]+c_dpdU[3] thermo 1 thermo_style custom step temp press vol pe ke c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4] thermo_modify format float %15.8f flush yes dump 2 all custom 1 dump.dpdrx id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx dump_modify 2 sort id run 10 diff --git a/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference b/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference new file mode 100644 index 000000000..067708154 --- /dev/null +++ b/examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference @@ -0,0 +1,120 @@ +boundary p p p +units metal # ev, ps +atom_style dpd +atom_modify map array +fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1 + +lattice hcp 6.6520898 origin 0.0833333333333 0.25 0.25 orient z 1 0 0 orient x 0 1 0 orient y 0 0 1 +Lattice spacing in x,y,z = 11.5218 10.8628 6.65209 +region box block 0 6.0 0 6.0 0.0 6.0 units lattice +create_box 2 box +Created orthogonal box = (0 0 0) to (69.1305 65.1769 39.9125) + 1 by 1 by 1 MPI processor grid +region atoms block 0 6.0 0 6.0 0.0 6.0 units lattice +create_atoms 1 region atoms +Created 864 atoms + +comm_modify mode single vel yes +mass * 222.12 + +#Set concentrations +set atom * d_rdx 1.00 + 864 settings made for d_rdx +set atom * d_h2 0.0 + 864 settings made for d_h2 +set atom * d_no2 0.0 + 864 settings made for d_no2 +set atom * d_n2 0.0 + 864 settings made for d_n2 +set atom * d_hcn 0.0 + 864 settings made for d_hcn +set atom * d_no 0.0 + 864 settings made for d_no +set atom * d_h2o 0.0 + 864 settings made for d_h2o +set atom * d_co 0.0 + 864 settings made for d_co +set atom * d_co2 0.0 + 864 settings made for d_co2 + +#Set the kinetic temperature of the particles +velocity all create 2065.0 875661 dist gaussian + +#Set the internal temperature of the particles +set atom * dpd/theta 2065.00 + 864 settings made for dpd/theta + +timestep 0.001 + +pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00 +pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00 +pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00 + +fix 1 all shardlow +fix 2 all nve +fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx + +compute dpdU all dpd +compute dpdUatom all dpd/atom +compute crdx all property/atom d_rdx + +variable totEnergy equal pe+c_dpdU[1]+c_dpdU[2]+c_dpdU[3] + +thermo 1 +thermo_style custom step temp press vol pe ke c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4] +thermo_modify format float %15.8f flush yes + +dump 2 all custom 1 dump.dpdrx id x y z vx vy vz c_dpdUatom[1] c_dpdUatom[2] c_dpdUatom[3] c_dpdUatom[4] c_crdx +dump_modify 2 sort id + +run 10 +Neighbor list info ... + 2 neighbor list requests + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9 -> bins = 8 8 5 +Memory usage per processor = 6.52436 Mbytes +Step Temp Press Volume PotEng KinEng c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4] + 0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 3841.42393279 3841.42393279 0.00000000 7682.84786557 2065.00000000 + 1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 3841.42393279 3841.43150665 0.00000000 7682.85543943 2065.20275230 + 2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 3841.42393279 3841.10925763 0.00000000 7682.53319042 2065.32453473 + 3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 3841.42393279 3840.81572590 0.00000000 7682.23965869 2065.45336917 + 4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 3841.42393279 3840.30814872 0.00000000 7681.73208151 2065.52973333 + 5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 3841.42393279 3840.42386327 0.00000000 7681.84779605 2065.76011517 + 6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 3841.42393279 3840.39038920 0.00000000 7681.81432198 2065.95399323 + 7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 3841.42393279 3840.70880989 0.00000000 7682.13274267 2066.23407076 + 8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 3841.42393279 3840.71463817 0.00000000 7682.13857095 2066.43766287 + 9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 3841.42393279 3840.71482609 0.00000000 7682.13875887 2066.64001166 + 10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 3841.42393279 3841.25306673 0.00000000 7682.67699952 2066.97516855 +Loop time of 0.289778 on 1 procs for 10 steps with 864 atoms + +Performance: 2.982 ns/day, 8.049 hours/ns, 34.509 timesteps/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.16405 | 0.16405 | 0.16405 | 0.0 | 56.61 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.23 +Output | 0.037718 | 0.037718 | 0.037718 | 0.0 | 13.02 +Modify | 0.087281 | 0.087281 | 0.087281 | 0.0 | 30.12 +Other | | 7.057e-05 | | | 0.02 + +Nlocal: 864 ave 864 max 864 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2700 ave 2700 max 2700 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 55296 ave 55296 max 55296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 55296 +Ave neighs/atom = 64 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/src/.gitignore b/src/.gitignore index 78d203862..857ac769b 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1,1017 +1,1019 @@ /Makefile.package /Makefile.package.settings /MAKE/MINE /Make.py.last /lmp_* /style_*.h /*_gpu.h /*_gpu.cpp /*_intel.h /*_intel.cpp /*_kokkos.h /*_kokkos.cpp /*_omp.h /*_omp.cpp /*_tally.h /*_tally.cpp /*_rx.h /*_rx.cpp /kokkos.cpp /kokkos.h /kokkos_type.h /manifold*.cpp /manifold*.h /fix_*manifold*.cpp /fix_*manifold*.h /fix_qeq*.cpp /fix_qeq*.h /compute_test_nbl.cpp /compute_test_nbl.h /pair_multi_lucy.cpp /pair_multi_lucy.h /colvarproxy_lammps.cpp /colvarproxy_lammps.h /fix_colvars.cpp /fix_colvars.h /dump_molfile.cpp /dump_molfile.h /molfile_interface.cpp /molfile_interface.h /molfile_plugin.h /vmdplugin.h /type_detector.h /intel_buffers.cpp /intel_buffers.h /intel_intrinsics.h /intel_preprocess.h /intel_simd.h /compute_sna_atom.cpp /compute_sna_atom.h /compute_snad_atom.cpp /compute_snad_atom.h /compute_snav_atom.cpp /compute_snav_atom.h /openmp_snap.h /pair_snap.cpp /pair_snap.h /sna.cpp /sna.h /atom_vec_wavepacket.cpp /atom_vec_wavepacket.h /fix_nve_awpmd.cpp /fix_nve_awpmd.h /pair_awpmd_cut.cpp /pair_awpmd_cut.h /angle_cg_cmm.cpp /angle_cg_cmm.h /angle_charmm.cpp /angle_charmm.h /angle_class2.cpp /angle_class2.h /angle_cosine.cpp /angle_cosine.h /angle_cosine_delta.cpp /angle_cosine_delta.h /angle_cosine_periodic.cpp /angle_cosine_periodic.h /angle_cosine_shift.cpp /angle_cosine_shift.h /angle_cosine_shift_exp.cpp /angle_cosine_shift_exp.h /angle_cosine_squared.cpp /angle_cosine_squared.h /angle_dipole.cpp /angle_dipole.h /angle_fourier.cpp /angle_fourier.h /angle_fourier_simple.cpp /angle_fourier_simple.h /angle_harmonic.cpp /angle_harmonic.h /angle_quartic.cpp /angle_quartic.h /angle_sdk.cpp /angle_sdk.h /angle_table.cpp /angle_table.h /atom_vec_angle.cpp /atom_vec_angle.h /atom_vec_bond.cpp /atom_vec_bond.h /atom_vec_colloid.cpp /atom_vec_colloid.h /atom_vec_dipole.cpp /atom_vec_dipole.h /atom_vec_dpd.cpp /atom_vec_dpd.h /atom_vec_electron.cpp /atom_vec_electron.h /atom_vec_ellipsoid.cpp /atom_vec_ellipsoid.h /atom_vec_full.cpp /atom_vec_full.h /atom_vec_full_hars.cpp /atom_vec_full_hars.h /atom_vec_granular.cpp /atom_vec_granular.h /atom_vec_meso.cpp /atom_vec_meso.h /atom_vec_molecular.cpp /atom_vec_molecular.h /atom_vec_peri.cpp /atom_vec_peri.h /atom_vec_template.cpp /atom_vec_template.h /body_nparticle.cpp /body_nparticle.h /bond_class2.cpp /bond_class2.h /bond_fene.cpp /bond_fene.h /bond_fene_expand.cpp /bond_fene_expand.h /bond_harmonic.cpp /bond_harmonic.h /bond_harmonic_shift.cpp /bond_harmonic_shift.h /bond_harmonic_shift_cut.cpp /bond_harmonic_shift_cut.h /bond_morse.cpp /bond_morse.h /bond_nonlinear.cpp /bond_nonlinear.h /bond_quartic.cpp /bond_quartic.h /bond_table.cpp /bond_table.h /cg_cmm_parms.cpp /cg_cmm_parms.h /commgrid.cpp /commgrid.h /compute_ackland_atom.cpp /compute_ackland_atom.h /compute_basal_atom.cpp /compute_basal_atom.h /compute_body_local.cpp /compute_body_local.h /compute_cna_atom2.cpp /compute_cna_atom2.h /compute_damage_atom.cpp /compute_damage_atom.h /compute_dilatation_atom.cpp /compute_dilatation_atom.h /compute_dpd.cpp /compute_dpd.h /compute_dpd_atom.cpp /compute_dpd_atom.h /compute_erotate_asphere.cpp /compute_erotate_asphere.h /compute_erotate_rigid.cpp /compute_erotate_rigid.h /compute_event_displace.cpp /compute_event_displace.h /compute_fep.cpp /compute_fep.h /compute_force_tally.cpp /compute_force_tally.h /compute_heat_flux_tally.cpp /compute_heat_flux_tally.h /compute_ke_atom_eff.cpp /compute_ke_atom_eff.h /compute_ke_eff.cpp /compute_ke_eff.h /compute_ke_rigid.cpp /compute_ke_rigid.h /compute_meso_e_atom.cpp /compute_meso_e_atom.h /compute_meso_rho_atom.cpp /compute_meso_rho_atom.h /compute_meso_t_atom.cpp /compute_meso_t_atom.h /compute_msd_nongauss.cpp /compute_msd_nongauss.h /compute_pe_tally.cpp /compute_pe_tally.h /compute_plasticity_atom.cpp /compute_plasticity_atom.h /compute_rigid_local.cpp /compute_rigid_local.h /compute_spec_atom.cpp /compute_spec_atom.h /compute_stress_tally.cpp /compute_stress_tally.h /compute_temp_asphere.cpp /compute_temp_asphere.h /compute_temp_body.cpp /compute_temp_body.h /compute_temp_deform_eff.cpp /compute_temp_deform_eff.h /compute_temp_eff.cpp /compute_temp_eff.h /compute_temp_region_eff.cpp /compute_temp_region_eff.h /compute_temp_rotate.cpp /compute_temp_rotate.h /compute_ti.cpp /compute_ti.h /compute_voronoi_atom.cpp /compute_voronoi_atom.h /dihedral_charmm.cpp /dihedral_charmm.h /dihedral_class2.cpp /dihedral_class2.h /dihedral_cosine_shift_exp.cpp /dihedral_cosine_shift_exp.h /dihedral_fourier.cpp /dihedral_fourier.h /dihedral_harmonic.cpp /dihedral_harmonic.h /dihedral_helix.cpp /dihedral_helix.h /dihedral_hybrid.cpp /dihedral_hybrid.h /dihedral_multi_harmonic.cpp /dihedral_multi_harmonic.h /dihedral_nharmonic.cpp /dihedral_nharmonic.h /dihedral_opls.cpp /dihedral_opls.h /dihedral_quadratic.cpp /dihedral_quadratic.h /dihedral_spherical.cpp /dihedral_spherical.h /dihedral_table.cpp /dihedral_table.h /dump_atom_gz.cpp /dump_atom_gz.h /dump_xyz_gz.cpp /dump_xyz_gz.h /dump_atom_mpiio.cpp /dump_atom_mpiio.h /dump_cfg_gz.cpp /dump_cfg_gz.h /dump_cfg_mpiio.cpp /dump_cfg_mpiio.h /dump_custom_gz.cpp /dump_custom_gz.h /dump_custom_mpiio.cpp /dump_custom_mpiio.h /dump_custom_vtk.cpp /dump_custom_vtk.h /dump_h5md.cpp /dump_h5md.h /dump_xtc.cpp /dump_xtc.h /dump_xyz_mpiio.cpp /dump_xyz_mpiio.h /ewald.cpp /ewald.h /ewald_cg.cpp /ewald_cg.h /ewald_disp.cpp /ewald_disp.h /ewald_n.cpp /ewald_n.h /fft3d.cpp /fft3d.h /fft3d_wrap.cpp /fft3d_wrap.h /fix_adapt_fep.cpp /fix_adapt_fep.h /fix_addtorque.cpp /fix_addtorque.h /fix_append_atoms.cpp /fix_append_atoms.h /fix_atc.cpp /fix_atc.h /fix_ave_correlate_long.cpp /fix_ave_correlate_long.h /fix_bond_break.cpp /fix_bond_break.h /fix_bond_create.cpp /fix_bond_create.h /fix_bond_swap.cpp /fix_bond_swap.h /fix_cmap.cpp /fix_cmap.h /fix_deposit.cpp /fix_deposit.h +/fix_dpd_energy.cpp +/fix_dpd_energy.h /fix_efield.cpp /fix_efield.h /fix_eos_cv.cpp /fix_eos_cv.h /fix_eos_table.cpp /fix_eos_table.h /fix_evaporate.cpp /fix_evaporate.h /fix_viscosity.cpp /fix_viscosity.h /fix_ehex.cpp /fix_ehex.h /fix_event.cpp /fix_event.h /fix_event_prd.cpp /fix_event_prd.h /fix_event_tad.cpp /fix_event_tad.h /fix_flow_gauss.cpp /fix_flow_gauss.h /fix_freeze.cpp /fix_freeze.h /fix_gcmc.cpp /fix_gcmc.h /fix_gld.cpp /fix_gld.h /fix_gle.cpp /fix_gle.h /fix_gpu.cpp /fix_gpu.h /fix_imd.cpp /fix_imd.h /fix_ipi.cpp /fix_ipi.h /fix_lambdah_calc.cpp /fix_lambdah_calc.h /fix_langevin_eff.cpp /fix_langevin_eff.h /fix_lb_fluid.cpp /fix_lb_fluid.h /fix_lb_momentum.cpp /fix_lb_momentum.h /fix_lb_pc.cpp /fix_lb_pc.h /fix_lb_rigid_pc_sphere.cpp /fix_lb_rigid_pc_sphere.h /fix_lb_viscous.cpp /fix_lb_viscous.h /fix_load_report.cpp /fix_load_report.h /fix_meso.cpp /fix_meso.h /fix_meso_stationary.cpp /fix_meso_stationary.h /fix_msst.cpp /fix_msst.h /fix_neb.cpp /fix_neb.h /fix_nh_asphere.cpp /fix_nh_asphere.h /fix_nph_asphere.cpp /fix_nph_asphere.h /fix_npt_asphere.cpp /fix_npt_asphere.h /fix_nve_asphere.cpp /fix_nve_asphere.h /fix_nve_asphere_noforce.cpp /fix_nve_asphere_noforce.h /fix_nh_body.cpp /fix_nh_body.h /fix_nph_body.cpp /fix_nph_body.h /fix_npt_body.cpp /fix_npt_body.h /fix_nvt_body.cpp /fix_nvt_body.h /fix_nve_body.cpp /fix_nve_body.h /fix_nvt_asphere.cpp /fix_nvt_asphere.h /fix_nh_eff.cpp /fix_nh_eff.h /fix_nph_eff.cpp /fix_nph_eff.h /fix_nphug.cpp /fix_nphug.h /fix_npt_eff.cpp /fix_npt_eff.h /fix_nve_eff.cpp /fix_nve_eff.h /fix_nve_line.cpp /fix_nve_line.h /fix_nvt_eff.cpp /fix_nvt_eff.h /fix_nvt_sllod_eff.cpp /fix_nvt_sllod_eff.h /fix_nve_tri.cpp /fix_nve_tri.h /fix_oneway.cpp /fix_oneway.h /fix_orient_bcc.cpp /fix_orient_bcc.h /fix_orient_fcc.cpp /fix_orient_fcc.h /fix_peri_neigh.cpp /fix_peri_neigh.h /fix_phonon.cpp /fix_phonon.h /fix_poems.cpp /fix_poems.h /fix_pour.cpp /fix_pour.h /fix_qeq_comb.cpp /fix_qeq_comb.h /fix_qeq_reax.cpp /fix_qeq_fire.cpp /fix_qeq_fire.h /fix_qeq_reax.h /fix_qmmm.cpp /fix_qmmm.h /fix_reax_bonds.cpp /fix_reax_bonds.h /fix_reax_c.cpp /fix_reax_c.h /fix_reaxc_bonds.cpp /fix_reaxc_bonds.h /fix_reaxc_species.cpp /fix_reaxc_species.h /fix_rigid.cpp /fix_rigid.h /fix_rigid_nh.cpp /fix_rigid_nh.h /fix_rigid_nph.cpp /fix_rigid_nph.h /fix_rigid_npt.cpp /fix_rigid_npt.h /fix_rigid_nve.cpp /fix_rigid_nve.h /fix_rigid_nvt.cpp /fix_rigid_nvt.h /fix_rigid_nh_small.cpp /fix_rigid_nh_small.h /fix_rigid_nph_small.cpp /fix_rigid_nph_small.h /fix_rigid_npt_small.cpp /fix_rigid_npt_small.h /fix_rigid_nve_small.cpp /fix_rigid_nve_small.h /fix_rigid_nvt_small.cpp /fix_rigid_nvt_small.h /fix_rigid_small.cpp /fix_rigid_small.h /fix_shake.cpp /fix_shake.h /fix_shardlow.cpp /fix_shardlow.h /fix_smd.cpp /fix_smd.h /fix_species.cpp /fix_species.h /fix_spring_pull.cpp /fix_spring_pull.h /fix_srd.cpp /fix_srd.h /fix_temp_rescale_eff.cpp /fix_temp_rescale_eff.h /fix_thermal_conductivity.cpp /fix_thermal_conductivity.h /fix_ti_rs.cpp /fix_ti_rs.h /fix_ti_spring.cpp /fix_ti_spring.h /fix_ttm.cpp /fix_ttm.h /fix_tune_kspace.cpp /fix_tune_kspace.h /fix_wall_colloid.cpp /fix_wall_colloid.h /fix_wall_gran.cpp /fix_wall_gran.h /fix_wall_piston.cpp /fix_wall_piston.h /fix_wall_srd.cpp /fix_wall_srd.h /gpu_extra.h /gridcomm.cpp /gridcomm.h /group_ndx.cpp /group_ndx.h /ndx_group.cpp /ndx_group.h /improper_class2.cpp /improper_class2.h /improper_cossq.cpp /improper_cossq.h /improper_cvff.cpp /improper_cvff.h /improper_distance.cpp /improper_distance.h /improper_fourier.cpp /improper_fourier.h /improper_harmonic.cpp /improper_harmonic.h /improper_hybrid.cpp /improper_hybrid.h /improper_ring.cpp /improper_ring.h /improper_umbrella.cpp /improper_umbrella.h /kissfft.h /lj_sdk_common.h /math_complex.h /math_vector.h /mgpt_*.cpp /mgpt_*.h /msm.cpp /msm.h /msm_cg.cpp /msm_cg.h /neb.cpp /neb.h /pair_adp.cpp /pair_adp.h /pair_airebo.cpp /pair_airebo.h /pair_airebo_morse.cpp /pair_airebo_morse.h /pair_body.cpp /pair_body.h /pair_bop.cpp /pair_bop.h /pair_born_coul_long.cpp /pair_born_coul_long.h /pair_born_coul_msm.cpp /pair_born_coul_msm.h /pair_brownian.cpp /pair_brownian.h /pair_brownian_poly.cpp /pair_brownian_poly.h /pair_buck_coul_long.cpp /pair_buck_coul_long.h /pair_buck_coul_msm.cpp /pair_buck_coul_msm.h /pair_buck_coul.cpp /pair_buck_coul.h /pair_buck_long_coul_long.cpp /pair_buck_long_coul_long.h /pair_cdeam.cpp /pair_cdeam.h /pair_cg_cmm.cpp /pair_cg_cmm.h /pair_cg_cmm_coul_cut.cpp /pair_cg_cmm_coul_cut.h /pair_cg_cmm_coul_long.cpp /pair_cg_cmm_coul_long.h /pair_cmm_common.cpp /pair_cmm_common.h /pair_cg_cmm_coul_msm.cpp /pair_cg_cmm_coul_msm.h /pair_comb.cpp /pair_comb.h /pair_comb3.cpp /pair_comb3.h /pair_colloid.cpp /pair_colloid.h /pair_coul_diel.cpp /pair_coul_diel.h /pair_coul_long.cpp /pair_coul_long.h /pair_coul_msm.cpp /pair_coul_msm.h /pair_dipole_cut.cpp /pair_dipole_cut.h /pair_dipole_sf.cpp /pair_dipole_sf.h /pair_dpd_mt.cpp /pair_dpd_mt.h /pair_dsmc.cpp /pair_dsmc.h /pair_eam.cpp /pair_eam.h /pair_eam_opt.cpp /pair_eam_opt.h /pair_eam_alloy.cpp /pair_eam_alloy.h /pair_eam_alloy_opt.cpp /pair_eam_alloy_opt.h /pair_eam_fs.cpp /pair_eam_fs.h /pair_eam_fs_opt.cpp /pair_eam_fs_opt.h /pair_edip.cpp /pair_edip.h /pair_eff_cut.cpp /pair_eff_cut.h /pair_eff_inline.h /pair_eim.cpp /pair_eim.h /pair_gauss_cut.cpp /pair_gauss_cut.h /pair_gayberne.cpp /pair_gayberne.h /pair_gran_easy.cpp /pair_gran_easy.h /pair_gran_hertz_history.cpp /pair_gran_hertz_history.h /pair_gran_hooke.cpp /pair_gran_hooke.h /pair_gran_hooke_history.cpp /pair_gran_hooke_history.h /pair_gw.cpp /pair_gw.h /pair_gw_zbl.cpp /pair_gw_zbl.h /pair_hbond_dreiding_lj.cpp /pair_hbond_dreiding_lj.h /pair_hbond_dreiding_morse.cpp /pair_hbond_dreiding_morse.h /pair_lcbop.cpp /pair_lcbop.h /pair_line_lj.cpp /pair_line_lj.h /pair_list.cpp /pair_list.h /pair_lj_charmm_coul_charmm.cpp /pair_lj_charmm_coul_charmm.h /pair_lj_charmm_coul_charmm_implicit.cpp /pair_lj_charmm_coul_charmm_implicit.h /pair_lj_charmm_coul_long.cpp /pair_lj_charmm_coul_long.h /pair_lj_charmm_coul_long_opt.cpp /pair_lj_charmm_coul_long_opt.h /pair_lj_charmm_coul_long_soft.cpp /pair_lj_charmm_coul_long_soft.h /pair_lj_charmm_coul_msm.cpp /pair_lj_charmm_coul_msm.h /pair_lj_class2.cpp /pair_lj_class2.h /pair_lj_class2_coul_cut.cpp /pair_lj_class2_coul_cut.h /pair_lj_class2_coul_long.cpp /pair_lj_class2_coul_long.h /pair_lj_coul.cpp /pair_lj_coul.h /pair_coul_cut_soft.cpp /pair_coul_cut_soft.h /pair_coul_long_soft.cpp /pair_coul_long_soft.h /pair_lj_cut_coul_cut_soft.cpp /pair_lj_cut_coul_cut_soft.h /pair_lj_cut_tip4p_cut.cpp /pair_lj_cut_tip4p_cut.h /pair_lj_cut_coul_long.cpp /pair_lj_cut_coul_long.h /pair_lj_cut_coul_long_opt.cpp /pair_lj_cut_coul_long_opt.h /pair_lj_cut_coul_long_soft.cpp /pair_lj_cut_coul_long_soft.h /pair_lj_cut_coul_msm.cpp /pair_lj_cut_coul_msm.h /pair_lj_cut_dipole_cut.cpp /pair_lj_cut_dipole_cut.h /pair_lj_cut_dipole_long.cpp /pair_lj_cut_dipole_long.h /pair_lj_cut_*hars_*.cpp /pair_lj_cut_*hars_*.h /pair_lj_cut_soft.cpp /pair_lj_cut_soft.h /pair_lj_cut_tip4p_long.cpp /pair_lj_cut_tip4p_long.h /pair_lj_cut_tip4p_long_opt.cpp /pair_lj_cut_tip4p_long_opt.h /pair_lj_cut_tip4p_long_soft.cpp /pair_lj_cut_tip4p_long_soft.h /pair_lj_long_coul_long.cpp /pair_lj_long_coul_long.h /pair_lj_long_coul_long_opt.cpp /pair_lj_long_coul_long_opt.h /pair_lj_long_dipole_long.cpp /pair_lj_long_dipole_long.h /pair_lj_long_tip4p_long.cpp /pair_lj_long_tip4p_long.h /pair_lj_cut_opt.cpp /pair_lj_cut_opt.h /pair_lj_cut_tgpu.cpp /pair_lj_cut_tgpu.h /pair_lj_sdk.cpp /pair_lj_sdk.h /pair_lj_sdk_coul_long.cpp /pair_lj_sdk_coul_long.h /pair_lj_sdk_coul_msm.cpp /pair_lj_sdk_coul_msm.h /pair_lj_sf.cpp /pair_lj_sf.h /pair_lj_sf_dipole_sf.cpp /pair_lj_sf_dipole_sf.h /pair_lubricateU.cpp /pair_lubricateU.h /pair_lubricateU_poly.cpp /pair_lubricateU_poly.h /pair_lubricate_poly.cpp /pair_lubricate_poly.h /pair_lubricate.cpp /pair_lubricate.h /pair_meam.cpp /pair_meam.h /pair_meam_spline.cpp /pair_meam_spline.h /pair_meam_sw_spline.cpp /pair_meam_sw_spline.h /pair_morse_opt.cpp /pair_morse_opt.h /pair_morse_soft.cpp /pair_morse_soft.h /pair_nb3b_harmonic.cpp /pair_nb3b_harmonic.h /pair_nm_cut.cpp /pair_nm_cut.h /pair_nm_cut_coul_cut.cpp /pair_nm_cut_coul_cut.h /pair_nm_cut_coul_long.cpp /pair_nm_cut_coul_long.h /pair_peri_eps.cpp /pair_peri_eps.h /pair_peri_lps.cpp /pair_peri_lps.h /pair_peri_pmb.cpp /pair_peri_pmb.h /pair_peri_ves.cpp /pair_peri_ves.h /pair_reax.cpp /pair_reax.h /pair_reax_fortran.h /pair_reax_c.cpp /pair_reax_c.h /pair_rebo.cpp /pair_rebo.h /pair_resquared.cpp /pair_resquared.h /pair_sph_heatconduction.cpp /pair_sph_heatconduction.h /pair_sph_idealgas.cpp /pair_sph_idealgas.h /pair_sph_lj.cpp /pair_sph_lj.h /pair_sph_rhosum.cpp /pair_sph_rhosum.h /pair_sph_taitwater.cpp /pair_sph_taitwater.h /pair_sph_taitwater_morris.cpp /pair_sph_taitwater_morris.h /pair_sw.cpp /pair_sw.h /pair_tersoff.cpp /pair_tersoff.h /pair_tersoff_mod.cpp /pair_tersoff_mod.h /pair_tersoff_table.cpp /pair_tersoff_table.h /pair_tersoff_zbl.cpp /pair_tersoff_zbl.h /pair_tip4p_cut.cpp /pair_tip4p_cut.h /pair_tip4p_long.cpp /pair_tip4p_long.h /pair_tip4p_long_soft.cpp /pair_tip4p_long_soft.h /pair_tri_lj.cpp /pair_tri_lj.h /pair_yukawa_colloid.cpp /pair_yukawa_colloid.h /pppm.cpp /pppm.h /pppm_cg.cpp /pppm_cg.h /pppm_disp.cpp /pppm_disp.h /pppm_disp_tip4p.cpp /pppm_disp_tip4p.h /pppm_old.cpp /pppm_old.h /pppm_proxy.cpp /pppm_proxy.h /pppm_stagger.cpp /pppm_stagger.h /pppm_tip4p.cpp /pppm_tip4p.h /pppm_tip4p_proxy.cpp /pppm_tip4p_proxy.h /pppm_tip4p_cg.cpp /pppm_tip4p_cg.h /prd.cpp /prd.h /python.cpp /python.h /reader_molfile.cpp /reader_molfile.h /reaxc_allocate.cpp /reaxc_allocate.h /reaxc_basic_comm.cpp /reaxc_basic_comm.h /reaxc_bond_orders.cpp /reaxc_bond_orders.h /reaxc_bonds.cpp /reaxc_bonds.h /reaxc_control.cpp /reaxc_control.h /reaxc_defs.h /reaxc_ffield.cpp /reaxc_ffield.h /reaxc_forces.cpp /reaxc_forces.h /reaxc_hydrogen_bonds.cpp /reaxc_hydrogen_bonds.h /reaxc_init_md.cpp /reaxc_init_md.h /reaxc_io_tools.cpp /reaxc_io_tools.h /reaxc_list.cpp /reaxc_list.h /reaxc_lookup.cpp /reaxc_lookup.h /reaxc_multi_body.cpp /reaxc_multi_body.h /reaxc_nonbonded.cpp /reaxc_nonbonded.h /reaxc_reset_tools.cpp /reaxc_reset_tools.h /reaxc_system_props.cpp /reaxc_system_props.h /reaxc_tool_box.cpp /reaxc_tool_box.h /reaxc_torsion_angles.cpp /reaxc_torsion_angles.h /reaxc_traj.cpp /reaxc_traj.h /reaxc_types.h /reaxc_valence_angles.cpp /reaxc_valence_angles.h /reaxc_vector.cpp /reaxc_vector.h /remap.cpp /remap.h /remap_wrap.cpp /remap_wrap.h /restart_mpiio.cpp /restart_mpiio.h /smd_kernels.h /smd_material_models.cpp /smd_material_models.h /smd_math.h /tad.cpp /tad.h /temper.cpp /temper.h /thr_data.cpp /thr_data.h /verlet_split.cpp /verlet_split.h /write_dump.cpp /write_dump.h /xdr_compat.cpp /xdr_compat.h /atom_vec_smd.cpp /atom_vec_smd.h /compute_saed.cpp /compute_saed.h /compute_saed_consts.h /compute_smd_contact_radius.cpp /compute_smd_contact_radius.h /compute_smd_damage.cpp /compute_smd_damage.h /compute_smd_hourglass_error.cpp /compute_smd_hourglass_error.h /compute_smd_internal_energy.cpp /compute_smd_internal_energy.h /compute_smd_plastic_strain.cpp /compute_smd_plastic_strain.h /compute_smd_plastic_strain_rate.cpp /compute_smd_plastic_strain_rate.h /compute_smd_rho.cpp /compute_smd_rho.h /compute_smd_tlsph_defgrad.cpp /compute_smd_tlsph_defgrad.h /compute_smd_tlsph_dt.cpp /compute_smd_tlsph_dt.h /compute_smd_tlsph_num_neighs.cpp /compute_smd_tlsph_num_neighs.h /compute_smd_tlsph_shape.cpp /compute_smd_tlsph_shape.h /compute_smd_tlsph_strain.cpp /compute_smd_tlsph_strain.h /compute_smd_tlsph_strain_rate.cpp /compute_smd_tlsph_strain_rate.h /compute_smd_tlsph_stress.cpp /compute_smd_tlsph_stress.h /compute_smd_triangle_mesh_vertices.cpp /compute_smd_triangle_mesh_vertices.h /compute_smd_ulsph_effm.cpp /compute_smd_ulsph_effm.h /compute_smd_ulsph_num_neighs.cpp /compute_smd_ulsph_num_neighs.h /compute_smd_ulsph_strain.cpp /compute_smd_ulsph_strain.h /compute_smd_ulsph_strain_rate.cpp /compute_smd_ulsph_strain_rate.h /compute_smd_ulsph_stress.cpp /compute_smd_ulsph_stress.h /compute_smd_vol.cpp /compute_smd_vol.h /compute_temp_cs.cpp /compute_temp_cs.h /compute_temp_drude.cpp /compute_temp_drude.h /compute_xrd.cpp /compute_xrd.h /compute_xrd_consts.h /fix_atom_swap.cpp /fix_atom_swap.h /fix_ave_spatial_sphere.cpp /fix_ave_spatial_sphere.h /fix_drude.cpp /fix_drude.h /fix_drude_transform.cpp /fix_drude_transform.h /fix_langevin_drude.cpp /fix_langevin_drude.h /fix_pimd.cpp /fix_pimd.h /fix_qbmsst.cpp /fix_qbmsst.h /fix_qtb.cpp /fix_qtb.h /fix_rattle.cpp /fix_rattle.h /fix_saed_vtk.cpp /fix_saed_vtk.h /fix_smd_adjust_dt.cpp /fix_smd_adjust_dt.h /fix_smd_integrate_tlsph.cpp /fix_smd_integrate_tlsph.h /fix_smd_integrate_ulsph.cpp /fix_smd_integrate_ulsph.h /fix_smd_move_triangulated_surface.cpp /fix_smd_move_triangulated_surface.h /fix_smd_setvel.cpp /fix_smd_setvel.h /fix_smd_tlsph_reference_configuration.cpp /fix_smd_tlsph_reference_configuration.h /fix_smd_wall_surface.cpp /fix_smd_wall_surface.h /fix_srp.cpp /fix_srp.h /fix_tfmc.cpp /fix_tfmc.h /fix_ttm_mod.cpp /fix_ttm_mod.h /pair_born_coul_long_cs.cpp /pair_born_coul_long_cs.h /pair_buck_coul_long_cs.cpp /pair_buck_coul_long_cs.h /pair_coul_long_cs.cpp /pair_coul_long_cs.h /pair_lj_cut_thole_long.cpp /pair_lj_cut_thole_long.h /pair_plum_hb.cpp /pair_plum_hb.h /pair_plum_hp.cpp /pair_plum_hp.h /pair_polymorphic.cpp /pair_polymorphic.h /pair_smd_hertz.cpp /pair_smd_hertz.h /pair_smd_tlsph.cpp /pair_smd_tlsph.h /pair_smd_triangulated_surface.cpp /pair_smd_triangulated_surface.h /pair_smd_ulsph.cpp /pair_smd_ulsph.h /pair_srp.cpp /pair_srp.h /pair_thole.cpp /pair_thole.h /pair_buck_mdf.cpp /pair_buck_mdf.h /pair_dpd_conservative.cpp /pair_dpd_conservative.h /pair_dpd_fdt.cpp /pair_dpd_fdt.h /pair_dpd_fdt_energy.cpp /pair_dpd_fdt_energy.h /pair_lennard_mdf.cpp /pair_lennard_mdf.h /pair_lj_cut_coul_long_cs.cpp /pair_lj_cut_coul_long_cs.h /pair_lj_mdf.cpp /pair_lj_mdf.h /pair_mgpt.cpp /pair_mgpt.h /pair_morse_smooth_linear.cpp /pair_morse_smooth_linear.h /pair_smtbq.cpp /pair_smtbq.h /pair_vashishta*.cpp /pair_vashishta*.h diff --git a/src/USER-DPD/fix_dpd_energy.cpp b/src/USER-DPD/fix_dpd_energy.cpp new file mode 100644 index 000000000..e6b7a9e83 --- /dev/null +++ b/src/USER-DPD/fix_dpd_energy.cpp @@ -0,0 +1,90 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#include "stdio.h" +#include "string.h" +#include "fix_dpd_energy.h" +#include "atom.h" +#include "force.h" +#include "update.h" +#include "respa.h" +#include "modify.h" +#include "error.h" +#include "pair_dpd_fdt_energy.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +/* ---------------------------------------------------------------------- */ + +FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + if (narg != 3 ) error->all(FLERR,"Illegal fix dpd/energy command"); + + pairDPDE = NULL; + pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1); + + if (pairDPDE == NULL) + error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy"); + if (!(atom->dpd_flag)) + error->all(FLERR,"Must use atom_style dpd/fdt/energy with fix dpd/energy"); +} + +/* ---------------------------------------------------------------------- */ + +int FixDPDenergy::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= FINAL_INTEGRATE; + return mask; +} + +/* ---------------------------------------------------------------------- + allow for both per-type and per-atom mass +------------------------------------------------------------------------- */ + +void FixDPDenergy::initial_integrate(int vflag) +{ + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double *uCond = atom->uCond; + double *uMech = atom->uMech; + double *duCond = pairDPDE->duCond; + double *duMech = pairDPDE->duMech; + + for (int i = 0; i < nlocal; i++){ + uCond[i] += 0.5*update->dt*duCond[i]; + uMech[i] += 0.5*update->dt*duMech[i]; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixDPDenergy::final_integrate() +{ + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + + double *uCond = atom->uCond; + double *uMech = atom->uMech; + double *duCond = pairDPDE->duCond; + double *duMech = pairDPDE->duMech; + + for (int i = 0; i < nlocal; i++){ + uCond[i] += 0.5*update->dt*duCond[i]; + uMech[i] += 0.5*update->dt*duMech[i]; + } +} diff --git a/src/USER-DPD/fix_dpd_energy.h b/src/USER-DPD/fix_dpd_energy.h new file mode 100644 index 000000000..d9101185b --- /dev/null +++ b/src/USER-DPD/fix_dpd_energy.h @@ -0,0 +1,56 @@ +/* ---------------------------------------------------------------------- + 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 FIX_CLASS + +FixStyle(dpd/energy,FixDPDenergy) + +#else + +#ifndef LMP_FIX_DPDE_H +#define LMP_FIX_DPDE_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixDPDenergy : public Fix { + public: + FixDPDenergy(class LAMMPS *, int, char **); + virtual ~FixDPDenergy() {} + int setmask(); + virtual void initial_integrate(int); + virtual void final_integrate(); + + protected: + double dtv,dtf; + int mass_require; + int eos; + + class PairDPDfdtEnergy *pairDPDE; +}; + +} + +#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. + +*/ diff --git a/src/USER-DPD/pair_dpd_fdt.cpp b/src/USER-DPD/pair_dpd_fdt.cpp index 4ad4582f0..d151b77c8 100644 --- a/src/USER-DPD/pair_dpd_fdt.cpp +++ b/src/USER-DPD/pair_dpd_fdt.cpp @@ -1,375 +1,452 @@ /* ---------------------------------------------------------------------- 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: James Larentzos (U.S. Army Research Laboratory) ------------------------------------------------------------------------- */ #include #include #include #include #include "atom.h" #include "atom_vec.h" #include "comm.h" #include "update.h" #include "fix.h" #include "force.h" #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" #include "random_mars.h" #include "memory.h" #include "modify.h" #include "pair_dpd_fdt.h" #include "error.h" using namespace LAMMPS_NS; #define EPSILON 1.0e-10 /* ---------------------------------------------------------------------- */ PairDPDfdt::PairDPDfdt(LAMMPS *lmp) : Pair(lmp) { random = NULL; } /* ---------------------------------------------------------------------- */ PairDPDfdt::~PairDPDfdt() { if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(cut); memory->destroy(a0); memory->destroy(sigma); } if (random) delete random; } /* ---------------------------------------------------------------------- */ void PairDPDfdt::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r,rinv,wd,wr,factor_dpd; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,dot,wd,wr,randnum,factor_dpd; int *ilist,*jlist,*numneigh,**firstneigh; + double gamma_ij; evdwl = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; double **x = atom->x; + double **v = atom->v; double **f = atom->f; int *type = atom->type; int nlocal = atom->nlocal; double *special_lj = force->special_lj; int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; // loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_dpd = special_lj[sbmask(j)]; - j &= NEIGHMASK; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; - - if (rsq < cutsq[itype][jtype]) { - r = sqrt(rsq); - if (r < EPSILON) continue; // r can be 0.0 in DPD systems - rinv = 1.0/r; - wr = 1.0 - r/cut[itype][jtype]; - wd = wr*wr; - - // conservative force = a0 * wr - fpair = a0[itype][jtype]*wr; - fpair *= factor_dpd*rinv; - - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; + if (splitFDT_flag) { + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + wr = 1.0 - r/cut[itype][jtype]; + wd = wr*wr; + + // conservative force = a0 * wr + fpair = a0[itype][jtype]*wr; + fpair *= factor_dpd*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); } - - if (eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; - evdwl *= factor_dpd; + } + } + } else { + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx*delvx + dely*delvy + delz*delvz; + wr = 1.0 - r/cut[itype][jtype]; + wd = wr*wr; + randnum = random->gaussian(); + gamma_ij = sigma[itype][jtype]*sigma[itype][jtype] + / (2.0*force->boltz*temperature); + + // conservative force = a0 * wd + // drag force = -gamma * wd^2 * (delx dot delv) / r + // random force = sigma * wd * rnd * dtinvsqrt; + + fpair = a0[itype][jtype]*wr; + fpair -= gamma_ij*wd*dot*rinv; + fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt; + fpair *= factor_dpd*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); } - - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,fpair,delx,dely,delz); } } } - if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ void PairDPDfdt::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(cut,n+1,n+1,"pair:cut"); memory->create(a0,n+1,n+1,"pair:a0"); memory->create(sigma,n+1,n+1,"pair:sigma"); } /* ---------------------------------------------------------------------- global settings ------------------------------------------------------------------------- */ void PairDPDfdt::settings(int narg, char **arg) { // process keywords if (narg != 3) error->all(FLERR,"Illegal pair_style command"); temperature = force->numeric(FLERR,arg[0]); cut_global = force->numeric(FLERR,arg[1]); seed = force->inumeric(FLERR,arg[2]); // initialize Marsaglia RNG with processor-unique seed if (seed <= 0) error->all(FLERR,"Illegal pair_style command"); delete random; random = new RanMars(lmp,seed + comm->me); // reset cutoffs that have been explicitly set if (allocated) { int i,j; for (i = 1; i <= atom->ntypes; i++) for (j = i+1; j <= atom->ntypes; j++) if (setflag[i][j]) cut[i][j] = cut_global; } } /* ---------------------------------------------------------------------- set coeffs for one or more type pairs ------------------------------------------------------------------------- */ void PairDPDfdt::coeff(int narg, char **arg) { if (narg < 4 || narg > 5) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); double a0_one = force->numeric(FLERR,arg[2]); double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; if (narg == 5) cut_one = force->numeric(FLERR,arg[4]); int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { a0[i][j] = a0_one; sigma[i][j] = sigma_one; cut[i][j] = cut_one; setflag[i][j] = 1; count++; } } if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ void PairDPDfdt::init_style() { if (comm->ghost_velocity == 0) error->all(FLERR,"Pair dpd/fdt requires ghost atoms store velocity"); // if newton off, forces between atoms ij will be double computed // using different random numbers if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, "Pair dpd/fdt requires newton pair on"); + splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->ssa = 0; for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"shardlow") == 0) + if (strcmp(modify->fix[i]->style,"shardlow") == 0){ + splitFDT_flag = true; neighbor->requests[irequest]->ssa = 1; + } } /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairDPDfdt::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); cut[j][i] = cut[i][j]; a0[j][i] = a0[i][j]; sigma[j][i] = sigma[i][j]; return cut[i][j]; } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairDPDfdt::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(&a0[i][j],sizeof(double),1,fp); fwrite(&sigma[i][j],sizeof(double),1,fp); fwrite(&cut[i][j],sizeof(double),1,fp); } } } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairDPDfdt::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(&a0[i][j],sizeof(double),1,fp); fread(&sigma[i][j],sizeof(double),1,fp); fread(&cut[i][j],sizeof(double),1,fp); } MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); } } } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairDPDfdt::write_restart_settings(FILE *fp) { fwrite(&temperature,sizeof(double),1,fp); fwrite(&cut_global,sizeof(double),1,fp); fwrite(&seed,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairDPDfdt::read_restart_settings(FILE *fp) { if (comm->me == 0) { fread(&temperature,sizeof(double),1,fp); fread(&cut_global,sizeof(double),1,fp); fread(&seed,sizeof(int),1,fp); fread(&mix_flag,sizeof(int),1,fp); } MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&seed,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); // initialize Marsaglia RNG with processor-unique seed // same seed that pair_style command initially specified if (random) delete random; random = new RanMars(lmp,seed + comm->me); } /* ---------------------------------------------------------------------- */ double PairDPDfdt::single(int i, int j, int itype, int jtype, double rsq, double factor_coul, double factor_dpd, double &fforce) { double r,rinv,wr,wd,phi; r = sqrt(rsq); if (r < EPSILON) { fforce = 0.0; return 0.0; } rinv = 1.0/r; wr = 1.0 - r/cut[itype][jtype]; wd = wr*wr; fforce = a0[itype][jtype]*wr * factor_dpd*rinv; phi = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; return factor_dpd*phi; } diff --git a/src/USER-DPD/pair_dpd_fdt.h b/src/USER-DPD/pair_dpd_fdt.h index f7721853b..b90a831cb 100644 --- a/src/USER-DPD/pair_dpd_fdt.h +++ b/src/USER-DPD/pair_dpd_fdt.h @@ -1,87 +1,88 @@ /* -*- 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(dpd/fdt,PairDPDfdt) #else #ifndef LMP_PAIR_DPD_FDT_H #define LMP_PAIR_DPD_FDT_H #include "pair.h" namespace LAMMPS_NS { class PairDPDfdt : public Pair { public: PairDPDfdt(class LAMMPS *); virtual ~PairDPDfdt(); void compute(int, int); virtual void settings(int, char **); virtual void coeff(int, char **); void init_style(); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); double **cut; double **a0; double **sigma; double temperature; class RanMars *random; protected: double cut_global; int seed; + bool splitFDT_flag; 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. E: Pair dpd/fdt requires ghost atoms store velocity Use the communicate vel yes command to enable this. E: Pair dpd/fdt requires newton pair on Self-explanatory. E: All pair coeffs are not set All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. */ diff --git a/src/USER-DPD/pair_dpd_fdt_energy.cpp b/src/USER-DPD/pair_dpd_fdt_energy.cpp index 34e21918d..902ca0052 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.cpp +++ b/src/USER-DPD/pair_dpd_fdt_energy.cpp @@ -1,387 +1,574 @@ /* ---------------------------------------------------------------------- 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: James Larentzos (U.S. Army Research Laboratory) ------------------------------------------------------------------------- */ #include #include #include #include #include "atom.h" #include "atom_vec.h" #include "comm.h" #include "update.h" #include "fix.h" #include "force.h" #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" #include "random_mars.h" #include "memory.h" #include "modify.h" #include "pair_dpd_fdt_energy.h" #include "error.h" using namespace LAMMPS_NS; #define EPSILON 1.0e-10 /* ---------------------------------------------------------------------- */ PairDPDfdtEnergy::PairDPDfdtEnergy(LAMMPS *lmp) : Pair(lmp) { random = NULL; + + comm_reverse = 2; } /* ---------------------------------------------------------------------- */ PairDPDfdtEnergy::~PairDPDfdtEnergy() { if (allocated) { memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(cut); memory->destroy(a0); memory->destroy(sigma); memory->destroy(kappa); + if (!splitFDT_flag) { + memory->destroy(duCond); + memory->destroy(duMech); + } } - if (random) delete random; } /* ---------------------------------------------------------------------- */ void PairDPDfdtEnergy::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,r,rinv,wd,wr,factor_dpd; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,wd,wr,factor_dpd,uTmp; + double dot,randnum; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; double **x = atom->x; + double **v = atom->v; double **f = atom->f; int *type = atom->type; int nlocal = atom->nlocal; + int nghost = atom->nghost; double *special_lj = force->special_lj; int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); + + double *rmass = atom->rmass; + double *mass = atom->mass; + double *dpdTheta = atom->dpdTheta; + double kappa_ij, alpha_ij, theta_ij, gamma_ij; + double mass_i, mass_j; + double massinv_i, massinv_j; + double randPair, mu_ij; inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; // loop over neighbors of my atoms - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - itype = type[i]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - factor_dpd = special_lj[sbmask(j)]; - j &= NEIGHMASK; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - jtype = type[j]; - - if (rsq < cutsq[itype][jtype]) { - r = sqrt(rsq); - if (r < EPSILON) continue; // r can be 0.0 in DPD systems - rinv = 1.0/r; - wr = 1.0 - r/cut[itype][jtype]; - wd = wr*wr; - - // conservative force = a0 * wr - fpair = a0[itype][jtype]*wr; - fpair *= factor_dpd*rinv; - - f[i][0] += delx*fpair; - f[i][1] += dely*fpair; - f[i][2] += delz*fpair; - if (newton_pair || j < nlocal) { - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; + if (splitFDT_flag) { + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + wr = 1.0 - r/cut[itype][jtype]; + wd = wr*wr; + + // conservative force = a0 * wr + fpair = a0[itype][jtype]*wr; + fpair *= factor_dpd*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); } + } + } + } else { - if (eflag) { - // unshifted eng of conservative term: - // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); - // eng shifted to 0.0 at cutoff - evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; - evdwl *= factor_dpd; - } + // Allocate memory for duCond and duMech + if (allocated) { + memory->destroy(duCond); + memory->destroy(duMech); + } + memory->create(duCond,nlocal+nghost,"pair:duCond"); + memory->create(duMech,nlocal+nghost,"pair:duMech"); + for (int ii = 0; ii < nlocal+nghost; ii++) { + duCond[ii] = 0.0; + duMech[ii] = 0.0; + } - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,fpair,delx,dely,delz); + // loop over neighbors of my atoms + for (int ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + wr = 1.0 - r/cut[itype][jtype]; + wd = wr*wr; + + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx*delvx + dely*delvy + delz*delvz; + randnum = random->gaussian(); + + // Compute the current temperature + theta_ij = 0.5*(1.0/dpdTheta[i] + 1.0/dpdTheta[j]); + theta_ij = 1.0/theta_ij; + + gamma_ij = sigma[itype][jtype]*sigma[itype][jtype] + / (2.0*force->boltz*theta_ij); + + // conservative force = a0 * wr + // drag force = -gamma * wr^2 * (delx dot delv) / r + // random force = sigma * wr * rnd * dtinvsqrt; + + fpair = a0[itype][jtype]*wr; + fpair -= gamma_ij*wd*dot*rinv; + fpair += sigma[itype][jtype]*wr*randnum*dtinvsqrt; + fpair *= factor_dpd*rinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (rmass) { + mass_i = rmass[i]; + mass_j = rmass[j]; + } else { + mass_i = mass[itype]; + mass_j = mass[jtype]; + } + massinv_i = 1.0 / mass_i; + massinv_j = 1.0 / mass_j; + + // Compute the mechanical and conductive energy, uMech and uCond + mu_ij = massinv_i + massinv_j; + mu_ij *= force->ftm2v; + + uTmp = gamma_ij*wd*rinv*rinv*dot*dot + - 0.5*sigma[itype][jtype]*sigma[itype][jtype]*mu_ij*wd; + uTmp -= sigma[itype][jtype]*wr*rinv*dot*randnum*dtinvsqrt; + uTmp *= 0.5; + + duMech[i] += uTmp; + if (newton_pair || j < nlocal) { + duMech[j] += uTmp; + } + + // Compute uCond + randnum = random->gaussian(); + kappa_ij = kappa[itype][jtype]; + alpha_ij = sqrt(2.0*force->boltz*kappa_ij); + randPair = alpha_ij*wr*randnum*dtinvsqrt; + + uTmp = kappa_ij*(1.0/dpdTheta[i] - 1.0/dpdTheta[j])*wd; + uTmp += randPair; + + duCond[i] += uTmp; + if (newton_pair || j < nlocal) { + duCond[j] -= uTmp; + } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; + evdwl *= factor_dpd; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } } } + // Communicate the ghost delta energies to the locally owned atoms + comm->reverse_comm_pair(this); } - if (vflag_fdotr) virial_fdotr_compute(); + } /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ void PairDPDfdtEnergy::allocate() { allocated = 1; int n = atom->ntypes; + int nlocal = atom->nlocal; + int nghost = atom->nghost; 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(cut,n+1,n+1,"pair:cut"); memory->create(a0,n+1,n+1,"pair:a0"); memory->create(sigma,n+1,n+1,"pair:sigma"); memory->create(kappa,n+1,n+1,"pair:kappa"); + if (!splitFDT_flag) { + memory->create(duCond,nlocal+nghost+1,"pair:duCond"); + memory->create(duMech,nlocal+nghost+1,"pair:duMech"); + } } /* ---------------------------------------------------------------------- global settings ------------------------------------------------------------------------- */ void PairDPDfdtEnergy::settings(int narg, char **arg) { // process keywords if (narg != 2) error->all(FLERR,"Illegal pair_style command"); cut_global = force->numeric(FLERR,arg[0]); seed = force->inumeric(FLERR,arg[1]); if (atom->dpd_flag != 1) error->all(FLERR,"pair_style dpd/fdt/energy requires atom_style with internal temperature and energies (e.g. dpd)"); // initialize Marsaglia RNG with processor-unique seed if (seed <= 0) error->all(FLERR,"Illegal pair_style command"); delete random; random = new RanMars(lmp,seed + comm->me); // reset cutoffs that have been explicitly set if (allocated) { int i,j; for (i = 1; i <= atom->ntypes; i++) for (j = i+1; j <= atom->ntypes; j++) if (setflag[i][j]) cut[i][j] = cut_global; } } /* ---------------------------------------------------------------------- set coeffs for one or more type pairs ------------------------------------------------------------------------- */ void PairDPDfdtEnergy::coeff(int narg, char **arg) { if (narg < 5 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients"); if (!allocated) allocate(); int ilo,ihi,jlo,jhi; force->bounds(arg[0],atom->ntypes,ilo,ihi); force->bounds(arg[1],atom->ntypes,jlo,jhi); double a0_one = force->numeric(FLERR,arg[2]); double sigma_one = force->numeric(FLERR,arg[3]); double cut_one = cut_global; double kappa_one; kappa_one = force->numeric(FLERR,arg[4]); if (narg == 6) cut_one = force->numeric(FLERR,arg[5]); int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { a0[i][j] = a0_one; sigma[i][j] = sigma_one; kappa[i][j] = kappa_one; cut[i][j] = cut_one; setflag[i][j] = 1; count++; } } if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ void PairDPDfdtEnergy::init_style() { if (comm->ghost_velocity == 0) error->all(FLERR,"Pair dpd/fdt/energy requires ghost atoms store velocity"); // if newton off, forces between atoms ij will be double computed // using different random numbers if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, "Pair dpd/fdt/energy requires newton pair on"); + splitFDT_flag = false; int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->ssa = 0; for (int i = 0; i < modify->nfix; i++) - if (strcmp(modify->fix[i]->style,"shardlow") == 0) + if (strcmp(modify->fix[i]->style,"shardlow") == 0){ + splitFDT_flag = true; neighbor->requests[irequest]->ssa = 1; + } bool eos_flag = false; for (int i = 0; i < modify->nfix; i++) if (strncmp(modify->fix[i]->style,"eos",3) == 0) eos_flag = true; if(!eos_flag) error->all(FLERR,"pair_style dpd/fdt/energy requires an EOS to be specified"); } /* ---------------------------------------------------------------------- init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ double PairDPDfdtEnergy::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); cut[j][i] = cut[i][j]; a0[j][i] = a0[i][j]; sigma[j][i] = sigma[i][j]; kappa[j][i] = kappa[i][j]; return cut[i][j]; } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairDPDfdtEnergy::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(&a0[i][j],sizeof(double),1,fp); fwrite(&sigma[i][j],sizeof(double),1,fp); fwrite(&kappa[i][j],sizeof(double),1,fp); fwrite(&cut[i][j],sizeof(double),1,fp); } } } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairDPDfdtEnergy::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(&a0[i][j],sizeof(double),1,fp); fread(&sigma[i][j],sizeof(double),1,fp); fread(&kappa[i][j],sizeof(double),1,fp); fread(&cut[i][j],sizeof(double),1,fp); } MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&kappa[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); } } } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairDPDfdtEnergy::write_restart_settings(FILE *fp) { fwrite(&cut_global,sizeof(double),1,fp); fwrite(&seed,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairDPDfdtEnergy::read_restart_settings(FILE *fp) { if (comm->me == 0) { fread(&cut_global,sizeof(double),1,fp); fread(&seed,sizeof(int),1,fp); fread(&mix_flag,sizeof(int),1,fp); } MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&seed,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); // initialize Marsaglia RNG with processor-unique seed // same seed that pair_style command initially specified if (random) delete random; random = new RanMars(lmp,seed + comm->me); } /* ---------------------------------------------------------------------- */ double PairDPDfdtEnergy::single(int i, int j, int itype, int jtype, double rsq, double factor_coul, double factor_dpd, double &fforce) { double r,rinv,wr,wd,phi; r = sqrt(rsq); if (r < EPSILON) { fforce = 0.0; return 0.0; } rinv = 1.0/r; wr = 1.0 - r/cut[itype][jtype]; wd = wr*wr; fforce = a0[itype][jtype]*wr * factor_dpd*rinv; phi = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd; return factor_dpd*phi; } +/* ---------------------------------------------------------------------- */ + +int PairDPDfdtEnergy::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = duCond[i]; + buf[m++] = duMech[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDfdtEnergy::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + + duCond[j] += buf[m++]; + duMech[j] += buf[m++]; + } +} diff --git a/src/USER-DPD/pair_dpd_fdt_energy.h b/src/USER-DPD/pair_dpd_fdt_energy.h index c296e8f1a..335beea7e 100644 --- a/src/USER-DPD/pair_dpd_fdt_energy.h +++ b/src/USER-DPD/pair_dpd_fdt_energy.h @@ -1,86 +1,90 @@ /* -*- 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(dpd/fdt/energy,PairDPDfdtEnergy) #else #ifndef LMP_PAIR_DPD_FDT_ENERGY_H #define LMP_PAIR_DPD_FDT_ENERGY_H #include "pair.h" namespace LAMMPS_NS { class PairDPDfdtEnergy : public Pair { public: PairDPDfdtEnergy(class LAMMPS *); virtual ~PairDPDfdtEnergy(); virtual void compute(int, int); virtual void settings(int, char **); virtual void coeff(int, char **); void init_style(); double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); double single(int, int, int, int, double, double, double, double &); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); double **cut; double **a0; double **sigma,**kappa; + double *duCond,*duMech; class RanMars *random; protected: double cut_global; int seed; + bool splitFDT_flag; 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. E: Pair dpd/fdt/energy requires ghost atoms store velocity Use the communicate vel yes command to enable this. E: Pair dpd/fdt/energy requires newton pair on Self-explanatory. E: All pair coeffs are not set All pair coefficients must be set in the data file or by the pair_coeff command before running a simulation. */