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LAMMPS (20 Mar 2014-ICMS)
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
using 1 OpenMP thread(s) per MPI task
# Solvated 5-mer peptide
units real
atom_style full
pair_style lj/charmm/coul/long 8.0 10.0 10.0
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic
kspace_style pppm 0.0001
read_data data.peptide
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
1 by 1 by 2 MPI processor grid
reading atoms ...
2004 atoms
reading velocities ...
2004 velocities
scanning bonds ...
3 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning dihedrals ...
14 = max dihedrals/atom
scanning impropers ...
1 = max impropers/atom
reading bonds ...
1365 bonds
reading angles ...
786 angles
reading dihedrals ...
207 dihedrals
reading impropers ...
12 impropers
4 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
14 = max # of 1-4 neighbors
18 = max # of special neighbors
neighbor 2.0 bin
neigh_modify delay 5
timestep 2.0
group peptide type <= 12
84 atoms in group peptide
group one id 2 4 5 6
4 atoms in group one
group two id 80 82 83 84
4 atoms in group two
group ref id 37
1 atoms in group ref
group colvar union one two ref
9 atoms in group colvar
fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
shell "rm -f out*.colvars.*"
fix 2 all colvars peptide.colvars
fix 2a ref setforce 0.0 0.0 0.0
fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
19 = # of size 2 clusters
6 = # of size 3 clusters
3 = # of size 4 clusters
640 = # of frozen angles
#dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz
#dump_modify 1 sort id
thermo_style custom step temp etotal pe ke epair ebond f_2
thermo 10
run 100
PPPM initialization ...
G vector (1/distance) = 0.268725
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0228209
estimated relative force accuracy = 6.87243e-05
using double precision FFTs
3d grid and FFT values/proc = 6776 1800
colvars: Creating proxy instance
colvars: ----------------------------------------------------------------------
colvars: Initializing the collective variables module, version 2013-10-22.
colvars: # indexFile = "" [default]
colvars: # analysis = off [default]
colvars: # colvarsTrajFrequency = 1
colvars: # colvarsRestartFrequency = 1000
colvars: # colvarsTrajAppend = off [default]
colvars: The restart output state file will be "rest.colvars.state".
colvars: The final output state file will be "out.colvars.state".
colvars: Writing to colvar trajectory file "out.colvars.traj".
colvars: ----------------------------------------------------------------------
colvars: Initializing a new collective variable.
colvars: # name = one
colvars: Initializing a new "distance" component.
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: # forceNoPBC = off [default]
colvars: # oneSiteSystemForce = off [default]
colvars: Initializing atom group "group1".
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
colvars: # disableForces = off [default]
colvars: # centerReference = off [default]
colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0.
colvars: Initializing atom group "group2".
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
colvars: # disableForces = off [default]
colvars: # centerReference = off [default]
colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0.
colvars: All components initialized.
colvars: # width = 1 [default]
colvars: # lowerBoundary = 0 [default]
colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 0 [default]
colvars: # upperWallConstant = 0 [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
colvars: # outputSystemForce = off [default]
colvars: # outputAppliedForce = off [default]
colvars: ----------------------------------------------------------------------
colvars: Initializing a new collective variable.
colvars: # name = two
colvars: Initializing a new "distance" component.
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: # forceNoPBC = off [default]
colvars: # oneSiteSystemForce = off [default]
colvars: Initializing atom group "group1".
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
colvars: # disableForces = off [default]
colvars: # centerReference = off [default]
colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0.
colvars: Initializing atom group "group2".
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
colvars: # disableForces = off [default]
colvars: # centerReference = off [default]
colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0.
colvars: All components initialized.
colvars: # width = 1 [default]
colvars: # lowerBoundary = 0 [default]
colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 0 [default]
colvars: # upperWallConstant = 0 [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
colvars: # outputSystemForce = off [default]
colvars: # outputAppliedForce = off [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables initialized, 2 in total.
colvars: ----------------------------------------------------------------------
colvars: Initializing a new "harmonic" instance.
colvars: # name = h_pot
colvars: # colvars = { one, two }
colvars: # outputEnergy = off [default]
colvars: # forceConstant = 100
colvars: # centers = { 10, 10 }
colvars: # targetCenters = { 10, 10 } [default]
colvars: # targetForceConstant = 0 [default]
colvars: # outputCenters = off [default]
colvars: # outputAccumulatedWork = off [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables biases initialized, 1 in total.
colvars: ----------------------------------------------------------------------
colvars: Collective variables module initialized.
colvars: ----------------------------------------------------------------------
colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011.
colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011.
SHAKE stats (type/ave/delta) on step 0
4 1.111 1.44264e-05
6 0.996998 7.26967e-06
8 1.08 1.32536e-05
10 1.111 1.22749e-05
12 1.08 1.11767e-05
14 0.96 0
18 0.957206 4.37979e-05
31 104.519 0.00396029
Memory usage per processor = 10.4104 Mbytes
Step Temp TotEng PotEng KinEng E_pair E_bond 2
0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 292.14604
10 305.06198 -5058.89 -6286.1848 1227.2948 -6413.0968 58.849896 103.38344
20 311.00591 -4999.0544 -6250.2623 1251.2079 -6417.0983 47.695275 36.699706
30 314.22398 -4993.6951 -6257.8496 1264.1545 -6421.9641 35.344161 10.563914
40 297.87525 -5020.8339 -6219.2158 1198.3819 -6389.8501 27.7232 3.8354396
50 304.02085 -5056.2539 -6279.3602 1223.1063 -6456.818 55.459511 0.20679816
60 285.92595 -5104.0436 -6254.3523 1150.3087 -6435.5793 32.767289 0.69356527
70 277.83498 -5163.9751 -6281.733 1117.7579 -6447.7013 39.62715 11.433633
80 267.51476 -5206.4041 -6282.6428 1076.2386 -6456.6352 31.611841 6.3553235
90 278.15512 -5245.383 -6364.4288 1119.0458 -6499.8036 28.849902 0.36938817
SHAKE stats (type/ave/delta) on step 100
4 1.11098 8.97185e-05
6 0.996996 1.00569e-05
8 1.08 6.02346e-06
10 1.111 1.84257e-05
12 1.08 7.27136e-06
14 0.959996 0
18 0.957198 3.36078e-05
31 104.52 0.00306008
100 260.10505 -5292.689 -6339.1177 1046.4286 -6471.6693 25.361881 0.21986866
Loop time of 1.04673 on 2 procs for 100 steps with 2004 atoms
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 16.509 ns/day 1.454 hours/ns 95.536 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.76537 | 0.76832 | 0.77127 | 0.3 | 73.40
Bond | 0.0024452 | 0.0025067 | 0.0025682 | 0.1 | 0.24
Kspace | 0.088877 | 0.092861 | 0.096845 | 1.3 | 8.87
Neigh | 0.13657 | 0.13657 | 0.13658 | 0.0 | 13.05
Comm | 0.0172 | 0.018169 | 0.019137 | 0.7 | 1.74
Output | 0.0002296 | 0.00031686 | 0.00040412 | 0.5 | 0.03
Modify | 0.025518 | 0.025554 | 0.025591 | 0.0 | 2.44
Other | | 0.002431 | | | 0.23
Nlocal: 1002 ave 1013 max 991 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 8629.5 ave 8641 max 8618 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 354118 ave 356534 max 351703 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 708237
Ave neighs/atom = 353.412
Ave special neighs/atom = 2.34032
Neighbor list builds = 12
Dangerous builds = 2
run 100
PPPM initialization ...
G vector (1/distance) = 0.268725
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0228209
estimated relative force accuracy = 6.87243e-05
using double precision FFTs
3d grid and FFT values/proc = 6776 1800
colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011.
colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011.
SHAKE stats (type/ave/delta) on step 100
4 1.11098 8.97185e-05
6 0.996996 1.00569e-05
8 1.08 6.02346e-06
10 1.111 1.84257e-05
12 1.08 7.27136e-06
14 0.959996 0
18 0.957198 3.36078e-05
31 104.52 0.00306008
Memory usage per processor = 10.4104 Mbytes
Step Temp TotEng PotEng KinEng E_pair E_bond 2
100 260.10505 -5292.689 -6339.1177 1046.4286 -6471.6693 25.361881 0.21986866
110 266.26279 -5341.2085 -6412.4103 1071.2018 -6552.7566 33.572973 1.9229795
120 262.66439 -5386.2495 -6442.9746 1056.7251 -6587.5499 29.859549 2.712489
130 252.83437 -5422.5446 -6439.7226 1017.1779 -6580.4751 25.979056 1.2031649
140 253.85101 -5452.1904 -6473.4584 1021.268 -6609.4883 26.071526 0.30586448
150 261.31821 -5490.4808 -6541.7901 1051.3093 -6646.615 16.258546 6.904992
160 255.73714 -5521.6048 -6550.4609 1028.8561 -6658.1531 19.717543 12.339834
170 253.42881 -5540.0985 -6559.668 1019.5695 -6656.6862 23.293616 10.289885
180 248.51049 -5550.3254 -6550.1079 999.78252 -6661.4178 26.200082 3.4339077
190 250.80375 -5555.2616 -6564.2702 1009.0086 -6666.1496 25.536628 3.3495235
SHAKE stats (type/ave/delta) on step 200
4 1.111 1.81287e-06
6 0.997 7.79626e-07
8 1.08 1.08933e-06
10 1.111 2.96498e-07
12 1.08 4.69169e-07
14 0.960001 0
18 0.957201 3.76617e-06
31 104.52 0.000411076
200 251.50646 -5557.4204 -6569.256 1011.8356 -6674.0889 24.805155 7.13891
Loop time of 1.00434 on 2 procs for 100 steps with 2004 atoms
99.1% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 17.205 ns/day 1.395 hours/ns 99.568 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.78001 | 0.78091 | 0.78181 | 0.1 | 77.75
Bond | 0.0025158 | 0.0025688 | 0.0026219 | 0.1 | 0.26
Kspace | 0.093375 | 0.094821 | 0.096266 | 0.5 | 9.44
Neigh | 0.080238 | 0.08025 | 0.080261 | 0.0 | 7.99
Comm | 0.01671 | 0.017204 | 0.017699 | 0.4 | 1.71
Output | 0.0002296 | 0.00031531 | 0.00040102 | 0.5 | 0.03
Modify | 0.025788 | 0.025804 | 0.02582 | 0.0 | 2.57
Other | | 0.002469 | | | 0.25
Nlocal: 1002 ave 1014 max 990 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 8654 ave 8667 max 8641 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 354044 ave 355332 max 352756 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 708088
Ave neighs/atom = 353.337
Ave special neighs/atom = 2.34032
Neighbor list builds = 7
Dangerous builds = 0
fix 2 all colvars peptide.colvars input out.colvars.state output out2
colvars: Saving collective variables state to "out.colvars.state".
run 100
PPPM initialization ...
G vector (1/distance) = 0.268725
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0228209
estimated relative force accuracy = 6.87243e-05
using double precision FFTs
3d grid and FFT values/proc = 6776 1800
colvars: Creating proxy instance
colvars: ----------------------------------------------------------------------
colvars: Initializing the collective variables module, version 2013-10-22.
colvars: # indexFile = "" [default]
colvars: # analysis = off [default]
colvars: # colvarsTrajFrequency = 1
colvars: # colvarsRestartFrequency = 1000
colvars: # colvarsTrajAppend = off [default]
colvars: The restart output state file will be "rest.colvars.state".
colvars: The final output state file will be "out2.colvars.state".
colvars: Writing to colvar trajectory file "out2.colvars.traj".
colvars: ----------------------------------------------------------------------
colvars: Initializing a new collective variable.
colvars: # name = one
colvars: Initializing a new "distance" component.
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: # forceNoPBC = off [default]
colvars: # oneSiteSystemForce = off [default]
colvars: Initializing atom group "group1".
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
colvars: # disableForces = off [default]
colvars: # centerReference = off [default]
colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0.
colvars: Initializing atom group "group2".
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
colvars: # disableForces = off [default]
colvars: # centerReference = off [default]
colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0.
colvars: All components initialized.
colvars: # width = 1 [default]
colvars: # lowerBoundary = 0 [default]
colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 0 [default]
colvars: # upperWallConstant = 0 [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
colvars: # outputSystemForce = off [default]
colvars: # outputAppliedForce = off [default]
colvars: ----------------------------------------------------------------------
colvars: Initializing a new collective variable.
colvars: # name = two
colvars: Initializing a new "distance" component.
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: # forceNoPBC = off [default]
colvars: # oneSiteSystemForce = off [default]
colvars: Initializing atom group "group1".
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
colvars: # disableForces = off [default]
colvars: # centerReference = off [default]
colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
colvars: Atom group "group1" defined, 4 atoms initialized: total mass = 0.
colvars: Initializing atom group "group2".
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = "" [default]
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
colvars: # disableForces = off [default]
colvars: # centerReference = off [default]
colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
colvars: Atom group "group2" defined, 1 atoms initialized: total mass = 0.
colvars: All components initialized.
colvars: # width = 1 [default]
colvars: # lowerBoundary = 0 [default]
colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 0 [default]
colvars: # upperWallConstant = 0 [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
colvars: # outputSystemForce = off [default]
colvars: # outputAppliedForce = off [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables initialized, 2 in total.
colvars: ----------------------------------------------------------------------
colvars: Initializing a new "harmonic" instance.
colvars: # name = h_pot
colvars: # colvars = { one, two }
colvars: # outputEnergy = off [default]
colvars: # forceConstant = 100
colvars: # centers = { 10, 10 }
colvars: # targetCenters = { 10, 10 } [default]
colvars: # targetForceConstant = 0 [default]
colvars: # outputCenters = off [default]
colvars: # outputAccumulatedWork = off [default]
colvars: ----------------------------------------------------------------------
colvars: Collective variables biases initialized, 1 in total.
colvars: ----------------------------------------------------------------------
colvars: Restarting from file "out.colvars.state".
colvars: Restarting collective variable "one" from value: 10.0128
colvars: Restarting collective variable "two" from value: 9.62236
colvars: Restarting harmonic bias "h_pot".
colvars: ----------------------------------------------------------------------
colvars: Collective variables module initialized.
colvars: ----------------------------------------------------------------------
colvars: Initializing step number as firstTimestep.
colvars: Re-initialized atom group one:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group one:0/1. 1 atoms: total mass = 12.011.
colvars: Re-initialized atom group two:0/0. 4 atoms: total mass = 15.035.
colvars: Re-initialized atom group two:0/1. 1 atoms: total mass = 12.011.
SHAKE stats (type/ave/delta) on step 200
4 1.111 1.81287e-06
6 0.997 7.79626e-07
8 1.08 1.08933e-06
10 1.111 2.96498e-07
12 1.08 4.69169e-07
14 0.960001 0
18 0.957201 3.76617e-06
31 104.52 0.000411076
Memory usage per processor = 10.4104 Mbytes
Step Temp TotEng PotEng KinEng E_pair E_bond 2
200 251.50646 -5557.4204 -6569.256 1011.8356 -6674.0889 24.805155 7.13891
210 253.15173 -5538.5647 -6557.0194 1018.4547 -6672.044 37.671405 0.61299805
220 245.19832 -5522.5253 -6508.9826 986.45735 -6628.2043 36.656213 0.04862311
230 258.65093 -5495.7204 -6536.2989 1040.5785 -6658.0891 34.855426 0.22044707
240 260.80348 -5469.8527 -6519.0912 1049.2385 -6624.1806 31.576284 3.7570152
250 269.06517 -5438.3941 -6520.8701 1082.4761 -6616.3835 25.443998 8.6642401
260 266.10873 -5397.3229 -6467.905 1070.582 -6580.6583 26.873845 8.3331291
270 272.81399 -5350.8435 -6448.4015 1097.5579 -6563.7941 23.11303 10.972811
280 279.52614 -5307.9857 -6432.5473 1124.5616 -6557.7474 33.640052 8.5474491
290 286.8015 -5260.87 -6414.7011 1153.8311 -6515.4961 28.571844 5.9093384
SHAKE stats (type/ave/delta) on step 300
4 1.111 1.79747e-05
6 0.997005 1.02624e-05
8 1.08 1.84986e-05
10 1.111 9.9852e-06
12 1.08 8.8315e-06
14 0.960008 0
18 0.957203 1.84856e-05
31 104.52 0.00169095
300 291.51723 -5216.3366 -6389.1396 1172.803 -6503.1168 27.877108 2.2481775
Loop time of 1.0092 on 2 procs for 100 steps with 2004 atoms
99.1% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 17.123 ns/day 1.402 hours/ns 99.089 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.77015 | 0.77511 | 0.78007 | 0.6 | 76.80
Bond | 0.0022984 | 0.0024998 | 0.0027013 | 0.4 | 0.25
Kspace | 0.088884 | 0.093076 | 0.097267 | 1.4 | 9.22
Neigh | 0.092871 | 0.092888 | 0.092905 | 0.0 | 9.20
Comm | 0.016476 | 0.017 | 0.017524 | 0.4 | 1.68
Output | 0.00022602 | 0.00031459 | 0.00040317 | 0.5 | 0.03
Modify | 0.025814 | 0.025818 | 0.025823 | 0.0 | 2.56
Other | | 0.002488 | | | 0.25
Nlocal: 1002 ave 1024 max 980 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 8717.5 ave 8755 max 8680 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 354073 ave 358151 max 349995 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 708146
Ave neighs/atom = 353.366
Ave special neighs/atom = 2.34032
Neighbor list builds = 8
Dangerous builds = 0
colvars: Saving collective variables state to "out2.colvars.state".
Please see the log.cite file for references relevant to this simulation
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