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lammps/examples/USER/colvars/log.peptide-abf
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LAMMPS (28 Oct 2014-ICMS)
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:88)
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.* out*.abf.* out*.meta.*"
fix 2 all colvars peptide.abf tstat 1
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 2014-10-29.
colvars: Using LAMMPS interface, version 2014-10-29.
colvars: ----------------------------------------------------------------------
colvars: Reading new configuration from file "peptide.abf":
colvars: # indexFile = "" [default]
colvars: # analysis = off [default]
colvars: # colvarsTrajFrequency = 1
colvars: # colvarsRestartFrequency = 1000
colvars: # colvarsTrajAppend = off [default]
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
colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 20
colvars: # upperWallConstant = 0 [default]
colvars: # hardLowerBoundary = on
colvars: # hardUpperBoundary = off [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
colvars: # outputSystemForce = on
colvars: # outputAppliedForce = on
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
colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 20
colvars: # upperWallConstant = 0 [default]
colvars: # hardLowerBoundary = on
colvars: # hardUpperBoundary = off [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
colvars: # outputSystemForce = on
colvars: # outputAppliedForce = on
colvars: ----------------------------------------------------------------------
colvars: Collective variables initialized, 2 in total.
colvars: ----------------------------------------------------------------------
colvars: Initializing a new "abf" instance.
colvars: # name = abf
colvars: # colvars = { one, two }
colvars: # outputEnergy = off [default]
colvars: # applyBias = on
colvars: # updateBias = on [default]
colvars: # hideJacobian = off [default]
colvars: Jacobian (geometric) forces will be included in reported free energy gradients.
colvars: # fullSamples = 200 [default]
colvars: # inputPrefix = [default]
colvars: # outputFreq = 1000 [default]
colvars: # historyFreq = 0 [default]
colvars: # shared = off [default]
colvars: # maxForce = [default]
colvars: Finished ABF setup.
colvars: ----------------------------------------------------------------------
colvars: Collective variables biases initialized, 1 in total.
colvars: ----------------------------------------------------------------------
colvars: Collective variables module (re)initialized.
colvars: ----------------------------------------------------------------------
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: 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.
colvars: Prepared sample and gradient buffers at step 0.
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 = 14.8029 Mbytes
Step Temp TotEng PotEng KinEng E_pair E_bond 2
0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0
10 277.56202 -5234.5267 -6351.1865 1116.6598 -6421.6673 15.157737 0
20 279.23914 -5226.3715 -6349.7785 1123.407 -6438.893 20.182593 0
30 282.18508 -5222.2101 -6357.4689 1135.2588 -6447.4787 20.633694 0
40 275.79415 -5220.6026 -6330.15 1109.5474 -6418.1917 12.957903 0
50 285.29502 -5218.0696 -6365.8399 1147.7704 -6444.236 16.49252 0
60 271.80932 -5220.1144 -6313.6305 1093.5161 -6406.0186 20.082649 0
70 273.78833 -5224.3654 -6325.8432 1101.4778 -6411.4835 20.116139 0
80 273.59878 -5228.1218 -6328.837 1100.7152 -6417.5929 17.278957 0
90 285.1598 -5229.7433 -6376.9697 1147.2264 -6462.8871 25.416574 0
SHAKE stats (type/ave/delta) on step 100
4 1.111 1.94821e-06
6 0.996999 1.95513e-06
8 1.08 1.31363e-06
10 1.111 1.50162e-06
12 1.08 7.11588e-07
14 0.959999 0
18 0.9572 9.09672e-06
31 104.52 0.000738832
100 271.72303 -5234.6676 -6327.8364 1093.1689 -6417.4309 16.436681 0
Loop time of 1.04611 on 2 procs for 100 steps with 2004 atoms
98.8% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 16.518 ns/day 1.453 hours/ns 95.592 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.79243 | 0.80267 | 0.81291 | 1.1 | 76.73
Bond | 0.0024016 | 0.0026572 | 0.0029128 | 0.5 | 0.25
Kspace | 0.08956 | 0.099254 | 0.10895 | 3.1 | 9.49
Neigh | 0.093417 | 0.093425 | 0.093434 | 0.0 | 8.93
Comm | 0.016598 | 0.016913 | 0.017229 | 0.2 | 1.62
Output | 0.00023222 | 0.0003289 | 0.00042558 | 0.5 | 0.03
Modify | 0.028404 | 0.028411 | 0.028418 | 0.0 | 2.72
Other | | 0.00245 | | | 0.23
Nlocal: 1002 ave 1010 max 994 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 8643.5 ave 8659 max 8628 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 354019 ave 356050 max 351988 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 708038
Ave neighs/atom = 353.312
Ave special neighs/atom = 2.34032
Neighbor list builds = 8
Dangerous builds = 0
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 1.111 1.94821e-06
6 0.996999 1.95513e-06
8 1.08 1.31363e-06
10 1.111 1.50162e-06
12 1.08 7.11588e-07
14 0.959999 0
18 0.9572 9.09672e-06
31 104.52 0.000738832
Memory usage per processor = 14.8029 Mbytes
Step Temp TotEng PotEng KinEng E_pair E_bond 2
100 271.72303 -5234.6676 -6327.8364 1093.1689 -6417.4309 16.436681 0
110 282.16131 -5238.8524 -6374.0155 1135.1632 -6468.973 26.409952 0
120 279.45401 -5243.5466 -6367.818 1124.2714 -6463.8618 26.02577 0
130 271.89469 -5252.2317 -6346.0912 1093.8595 -6438.0037 17.493788 0
140 272.07731 -5263.1495 -6357.7437 1094.5942 -6448.0536 24.576321 0
150 273.22917 -5275.1405 -6374.3687 1099.2283 -6457.5303 20.61675 0
160 283.33338 -5284.0726 -6423.9511 1139.8785 -6508.5175 17.881775 0
170 276.87524 -5293.0365 -6406.9333 1113.8968 -6497.0038 18.80942 0
180 276.52856 -5304.8136 -6417.3156 1112.5021 -6498.7829 18.007541 0
190 274.63469 -5315.0171 -6419.8999 1104.8828 -6500.9027 13.341442 0
SHAKE stats (type/ave/delta) on step 200
4 1.111 2.87471e-06
6 0.996999 3.05704e-06
8 1.08 1.82303e-06
10 1.111 1.92003e-06
12 1.08 1.967e-06
14 0.959999 0
18 0.9572 1.13191e-05
31 104.52 0.00114646
200 280.26317 -5323.8117 -6451.3385 1127.5268 -6532.4914 19.303399 0
Loop time of 1.05131 on 2 procs for 100 steps with 2004 atoms
98.9% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 16.437 ns/day 1.460 hours/ns 95.119 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.80147 | 0.80839 | 0.81531 | 0.8 | 76.89
Bond | 0.002398 | 0.0026815 | 0.002965 | 0.5 | 0.26
Kspace | 0.092876 | 0.098969 | 0.10506 | 1.9 | 9.41
Neigh | 0.093055 | 0.093064 | 0.093073 | 0.0 | 8.85
Comm | 0.016655 | 0.01724 | 0.017825 | 0.4 | 1.64
Output | 0.00023341 | 0.00032628 | 0.00041914 | 0.5 | 0.03
Modify | 0.028181 | 0.028215 | 0.028249 | 0.0 | 2.68
Other | | 0.002424 | | | 0.23
Nlocal: 1002 ave 1003 max 1001 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 8631 ave 8646 max 8616 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 353967 ave 356542 max 351392 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 707934
Ave neighs/atom = 353.26
Ave special neighs/atom = 2.34032
Neighbor list builds = 8
Dangerous builds = 0
fix 2 all colvars peptide.abf input out.colvars.state tstat 1 output out2
colvars: Saving collective variables state to "out.colvars.state".
colvars: Resetting the Collective Variables Module.
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 2014-10-29.
colvars: Using LAMMPS interface, version 2014-10-29.
colvars: ----------------------------------------------------------------------
colvars: Reading new configuration from file "peptide.abf":
colvars: # indexFile = "" [default]
colvars: # analysis = off [default]
colvars: # colvarsTrajFrequency = 1
colvars: # colvarsRestartFrequency = 1000
colvars: # colvarsTrajAppend = off [default]
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
colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 20
colvars: # upperWallConstant = 0 [default]
colvars: # hardLowerBoundary = on
colvars: # hardUpperBoundary = off [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
colvars: # outputSystemForce = on
colvars: # outputAppliedForce = on
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
colvars: # lowerWallConstant = 0 [default]
colvars: # upperBoundary = 20
colvars: # upperWallConstant = 0 [default]
colvars: # hardLowerBoundary = on
colvars: # hardUpperBoundary = off [default]
colvars: # expandBoundaries = off [default]
colvars: # extendedLagrangian = off [default]
colvars: # outputValue = on [default]
colvars: # outputVelocity = off [default]
colvars: # outputSystemForce = on
colvars: # outputAppliedForce = on
colvars: ----------------------------------------------------------------------
colvars: Collective variables initialized, 2 in total.
colvars: ----------------------------------------------------------------------
colvars: Initializing a new "abf" instance.
colvars: # name = abf
colvars: # colvars = { one, two }
colvars: # outputEnergy = off [default]
colvars: # applyBias = on
colvars: # updateBias = on [default]
colvars: # hideJacobian = off [default]
colvars: Jacobian (geometric) forces will be included in reported free energy gradients.
colvars: # fullSamples = 200 [default]
colvars: # inputPrefix = [default]
colvars: # outputFreq = 1000 [default]
colvars: # historyFreq = 0 [default]
colvars: # shared = off [default]
colvars: # maxForce = [default]
colvars: Finished ABF setup.
colvars: ----------------------------------------------------------------------
colvars: Collective variables biases initialized, 1 in total.
colvars: ----------------------------------------------------------------------
colvars: Collective variables module (re)initialized.
colvars: ----------------------------------------------------------------------
colvars: Restarting from file "out.colvars.state".
colvars: Restarting collective variable "one" from value: 10.8015
colvars: Restarting collective variable "two" from value: 8.37052
colvars: Restarting ABF bias "abf".
colvars: ----------------------------------------------------------------------
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: 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.
colvars: Prepared sample and gradient buffers at step 200.
SHAKE stats (type/ave/delta) on step 200
4 1.111 2.87471e-06
6 0.996999 3.05704e-06
8 1.08 1.82303e-06
10 1.111 1.92003e-06
12 1.08 1.967e-06
14 0.959999 0
18 0.9572 1.13191e-05
31 104.52 0.00114646
Memory usage per processor = 14.8029 Mbytes
Step Temp TotEng PotEng KinEng E_pair E_bond 2
200 280.26317 -5323.8117 -6451.3385 1127.5268 -6532.4914 19.303399 0
210 264.04128 -5333.635 -6395.8994 1062.2645 -6472.9679 13.551822 0
220 262.34335 -5342.4337 -6397.8672 1055.4335 -6483.5279 20.662868 0
230 265.06475 -5347.6936 -6414.0756 1066.382 -6495.647 16.284978 0
240 269.68528 -5347.4017 -6432.3726 1084.9708 -6514.26 18.979765 0
250 261.51605 -5342.0062 -6394.1114 1052.1052 -6475.0059 16.005204 0
260 267.18446 -5336.0534 -6410.9632 1074.9098 -6493.8354 14.695191 0
270 271.46039 -5329.6471 -6421.7594 1092.1123 -6499.8468 20.34702 0
280 278.55746 -5318.5412 -6439.2057 1120.6645 -6529.477 27.513163 0
290 283.34047 -5306.9017 -6446.8087 1139.9071 -6529.6114 15.039808 0
SHAKE stats (type/ave/delta) on step 300
4 1.111 2.96477e-07
6 0.997 8.75894e-07
8 1.08 1.05442e-06
10 1.111 1.33748e-06
12 1.08 7.69482e-07
14 0.96 0
18 0.957201 4.31576e-06
31 104.52 0.000408945
300 274.78037 -5299.7628 -6405.2317 1105.4689 -6481.9005 20.367752 0
Loop time of 1.05099 on 2 procs for 100 steps with 2004 atoms
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
Performance: 16.442 ns/day 1.460 hours/ns 95.149 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.81228 | 0.81274 | 0.81321 | 0.1 | 77.33
Bond | 0.0025337 | 0.0026952 | 0.0028567 | 0.3 | 0.26
Kspace | 0.092057 | 0.093293 | 0.094529 | 0.4 | 8.88
Neigh | 0.094086 | 0.094096 | 0.094105 | 0.0 | 8.95
Comm | 0.016366 | 0.017011 | 0.017657 | 0.5 | 1.62
Output | 0.00022769 | 0.00033545 | 0.00044322 | 0.6 | 0.03
Modify | 0.02835 | 0.028362 | 0.028375 | 0.0 | 2.70
Other | | 0.002451 | | | 0.23
Nlocal: 1002 ave 1004 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 8705 ave 8720 max 8690 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 354160 ave 359525 max 348796 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 708321
Ave neighs/atom = 353.454
Ave special neighs/atom = 2.34032
Neighbor list builds = 8
Dangerous builds = 0
colvars: Saving collective variables state to "out2.colvars.state".
colvars: Resetting the Collective Variables Module.
Please see the log.cite file for references relevant to this simulation
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