457 lines
19 KiB
Groff
457 lines
19 KiB
Groff
LAMMPS (10 Feb 2021)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11
|
|
# with various Rso setting as well as run of reference system for time comparison (real units)
|
|
# The first run writes restart file that is used by all subsequent runs.
|
|
|
|
# Run relres with Rso=6.25
|
|
|
|
units real
|
|
atom_style molecular
|
|
boundary p p p
|
|
dielectric 1
|
|
special_bonds lj/coul 0.0 0.0 0.5
|
|
bond_style harmonic
|
|
angle_style harmonic
|
|
dihedral_style fourier
|
|
|
|
pair_style lj/relres 5.75 6.25 12.0 14.0
|
|
read_data Data.22DMH.in.real
|
|
Reading data file ...
|
|
orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
|
|
1 by 1 by 1 MPI processor grid
|
|
reading atoms ...
|
|
8000 atoms
|
|
reading velocities ...
|
|
8000 velocities
|
|
scanning bonds ...
|
|
4 = max bonds/atom
|
|
scanning angles ...
|
|
6 = max angles/atom
|
|
scanning dihedrals ...
|
|
3 = max dihedrals/atom
|
|
reading bonds ...
|
|
7000 bonds
|
|
reading angles ...
|
|
9000 angles
|
|
reading dihedrals ...
|
|
5000 dihedrals
|
|
Finding 1-2 1-3 1-4 neighbors ...
|
|
special bond factors lj: 0 0 0.5
|
|
special bond factors coul: 0 0 0.5
|
|
4 = max # of 1-2 neighbors
|
|
4 = max # of 1-3 neighbors
|
|
5 = max # of 1-4 neighbors
|
|
7 = max # of special neighbors
|
|
special bonds CPU = 0.003 seconds
|
|
read_data CPU = 0.036 seconds
|
|
|
|
pair_coeff 6 6 0.175 3.905 0.0 0.0
|
|
pair_coeff 4 4 0.118 3.905 0.0 0.0
|
|
pair_coeff 2 2 0.118 3.905 1.2218 3.905
|
|
pair_coeff 5 5 0.145 3.960 0.0 0.0
|
|
pair_coeff 3 3 0.118 3.905 0.0 0.0
|
|
pair_coeff 1 1 0.05 3.8 2.9128 3.9309
|
|
pair_modify shift yes
|
|
neighbor 2.0 bin
|
|
neigh_modify every 2 delay 4 check yes
|
|
|
|
timestep 1.0
|
|
thermo 100
|
|
thermo_style custom step temp press pe ke etotal epair emol vol
|
|
fix 2 all nvt temp 290 290 2.0e+02
|
|
|
|
run 1000
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Your simulation uses code contributions which should be cited:
|
|
|
|
- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003
|
|
|
|
@Article{Chaimovich1,
|
|
author = {A. Chaimovich, C. Peter, K. Kremer},
|
|
title = {Relative resolution: A hybrid formalism for fluid mixtures},
|
|
journal = {J.~Chem.~Phys.},
|
|
year = 2015,
|
|
volume = 143,
|
|
pages = {243107}
|
|
@Article{Chaimovich2,
|
|
author = {M. Chaimovich, A. Chaimovich},
|
|
title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},
|
|
journal = {J.~Chem.~Theory~Comput.},
|
|
year = 2021,
|
|
volume = 17,
|
|
pages = {1045--1059}
|
|
}
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Neighbor list info ...
|
|
update every 2 steps, delay 4 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 16
|
|
ghost atom cutoff = 16
|
|
binsize = 8, bins = 9 9 9
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/relres, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 20.01 | 20.01 | 20.01 Mbytes
|
|
Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume
|
|
0 286.85653 -328.51562 3703.8924 6839.6636 10543.556 -4875.3137 8579.2062 268531.8
|
|
100 293.231 -55.62132 3520.4874 6991.6533 10512.141 -4797.2633 8317.7507 268531.8
|
|
200 292.73476 332.40528 3456.3029 6979.8212 10436.124 -4914.7261 8371.0291 268531.8
|
|
300 292.56511 221.98408 3380.7472 6975.7762 10356.523 -4936.5552 8317.3024 268531.8
|
|
400 288.42948 117.72433 3428.113 6877.1681 10305.281 -4887.6852 8315.7982 268531.8
|
|
500 289.20503 -238.73381 3373.758 6895.6601 10269.418 -4947.3214 8321.0795 268531.8
|
|
600 292.02137 74.370782 3263.4324 6962.8115 10226.244 -4948.3906 8211.823 268531.8
|
|
700 290.20603 475.24398 3260.0754 6919.5273 10179.603 -4931.4093 8191.4846 268531.8
|
|
800 293.12504 175.54324 3156.6048 6989.1268 10145.732 -5006.7161 8163.3209 268531.8
|
|
900 287.78433 63.785361 3251.5393 6861.7855 10113.325 -5029.094 8280.6333 268531.8
|
|
1000 290.11974 -101.34839 3183.4817 6917.47 10100.952 -5002.9413 8186.423 268531.8
|
|
Loop time of 6.05162 on 1 procs for 1000 steps with 8000 atoms
|
|
|
|
Performance: 14.277 ns/day, 1.681 hours/ns, 165.245 timesteps/s
|
|
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 4.7637 | 4.7637 | 4.7637 | 0.0 | 78.72
|
|
Bond | 0.693 | 0.693 | 0.693 | 0.0 | 11.45
|
|
Neigh | 0.41311 | 0.41311 | 0.41311 | 0.0 | 6.83
|
|
Comm | 0.070843 | 0.070843 | 0.070843 | 0.0 | 1.17
|
|
Output | 0.00045886 | 0.00045886 | 0.00045886 | 0.0 | 0.01
|
|
Modify | 0.084814 | 0.084814 | 0.084814 | 0.0 | 1.40
|
|
Other | | 0.02564 | | | 0.42
|
|
|
|
Nlocal: 8000.00 ave 8000 max 8000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 18934.0 ave 18934 max 18934 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 371920.0 ave 371920 max 371920 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 371920
|
|
Ave neighs/atom = 46.490000
|
|
Ave special neighs/atom = 5.2500000
|
|
Neighbor list builds = 13
|
|
Dangerous builds = 0
|
|
|
|
write_restart restart.relres.real
|
|
System init for write_restart ...
|
|
|
|
# Run relres with Rso=7.25
|
|
|
|
clear
|
|
using 1 OpenMP thread(s) per MPI task
|
|
read_restart restart.relres.real
|
|
Reading restart file ...
|
|
restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021
|
|
restoring atom style molecular from restart
|
|
orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
|
|
1 by 1 by 1 MPI processor grid
|
|
restoring pair style lj/relres from restart
|
|
restoring bond style harmonic from restart
|
|
restoring angle style harmonic from restart
|
|
restoring dihedral style fourier from restart
|
|
8000 atoms
|
|
7000 bonds
|
|
9000 angles
|
|
5000 dihedrals
|
|
Finding 1-2 1-3 1-4 neighbors ...
|
|
special bond factors lj: 0 0 0.5
|
|
special bond factors coul: 0 0 0.5
|
|
4 = max # of 1-2 neighbors
|
|
4 = max # of 1-3 neighbors
|
|
5 = max # of 1-4 neighbors
|
|
7 = max # of special neighbors
|
|
special bonds CPU = 0.002 seconds
|
|
read_restart CPU = 0.004 seconds
|
|
|
|
pair_style lj/relres 6.75 7.25 12.0 14.0
|
|
|
|
pair_coeff 6 6 0.175 3.905 0.0 0.0
|
|
pair_coeff 4 4 0.118 3.905 0.0 0.0
|
|
pair_coeff 2 2 0.118 3.905 1.2218 3.905
|
|
pair_coeff 5 5 0.145 3.960 0.0 0.0
|
|
pair_coeff 3 3 0.118 3.905 0.0 0.0
|
|
pair_coeff 1 1 0.05 3.8 2.9128 3.9309
|
|
pair_modify shift yes
|
|
neighbor 2.0 bin
|
|
neigh_modify every 2 delay 4 check yes
|
|
|
|
timestep 1.0
|
|
thermo 100
|
|
thermo_style custom step temp press pe ke etotal epair emol vol
|
|
fix 2 all nvt temp 290 290 2.0e+02
|
|
Resetting global fix info from restart file:
|
|
fix style: nvt, fix ID: 2
|
|
|
|
run 1000
|
|
All restart file global fix info was re-assigned
|
|
Neighbor list info ...
|
|
update every 2 steps, delay 4 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 16
|
|
ghost atom cutoff = 16
|
|
binsize = 8, bins = 9 9 9
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/relres, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 20.51 | 20.51 | 20.51 Mbytes
|
|
Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume
|
|
1000 290.11974 21.86402 3334.7257 6917.47 10252.196 -4851.6973 8186.423 268531.8
|
|
1100 289.71937 460.00291 3365.0978 6907.9236 10273.021 -4881.5513 8246.6491 268531.8
|
|
1200 293.0828 194.76483 3348.6267 6988.1197 10336.746 -4743.4894 8092.1162 268531.8
|
|
1300 291.27785 153.93026 3496.2858 6945.0834 10441.369 -4753.3325 8249.6183 268531.8
|
|
1400 292.69435 -51.690836 3516.6743 6978.8575 10495.532 -4774.0701 8290.7445 268531.8
|
|
1500 290.0279 149.43706 3578.8283 6915.2801 10494.108 -4815.5857 8394.414 268531.8
|
|
1600 292.89473 -109.05125 3487.6652 6983.6354 10471.301 -4839.1407 8326.8059 268531.8
|
|
1700 290.99802 -146.06465 3496.48 6938.4111 10434.891 -4868.0031 8364.4831 268531.8
|
|
1800 286.48455 -45.580207 3550.2611 6830.7943 10381.055 -4766.3336 8316.5947 268531.8
|
|
1900 287.0735 -157.60878 3488.4248 6844.8368 10333.262 -4853.6992 8342.124 268531.8
|
|
2000 287.38046 -429.32757 3435.8336 6852.1558 10287.989 -4878.4345 8314.2681 268531.8
|
|
Loop time of 7.46943 on 1 procs for 1000 steps with 8000 atoms
|
|
|
|
Performance: 11.567 ns/day, 2.075 hours/ns, 133.879 timesteps/s
|
|
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 6.1145 | 6.1145 | 6.1145 | 0.0 | 81.86
|
|
Bond | 0.71392 | 0.71392 | 0.71392 | 0.0 | 9.56
|
|
Neigh | 0.45677 | 0.45677 | 0.45677 | 0.0 | 6.12
|
|
Comm | 0.072404 | 0.072404 | 0.072404 | 0.0 | 0.97
|
|
Output | 0.00036481 | 0.00036481 | 0.00036481 | 0.0 | 0.00
|
|
Modify | 0.085956 | 0.085956 | 0.085956 | 0.0 | 1.15
|
|
Other | | 0.02552 | | | 0.34
|
|
|
|
Nlocal: 8000.00 ave 8000 max 8000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 18846.0 ave 18846 max 18846 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 475557.0 ave 475557 max 475557 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 475557
|
|
Ave neighs/atom = 59.444625
|
|
Ave special neighs/atom = 5.2500000
|
|
Neighbor list builds = 14
|
|
Dangerous builds = 0
|
|
|
|
# Run relres with mixed Rso: 6.25 for C3H7 group and 7.25 for C5H11 group
|
|
|
|
clear
|
|
using 1 OpenMP thread(s) per MPI task
|
|
read_restart restart.relres.real
|
|
Reading restart file ...
|
|
restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021
|
|
restoring atom style molecular from restart
|
|
orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
|
|
1 by 1 by 1 MPI processor grid
|
|
restoring pair style lj/relres from restart
|
|
restoring bond style harmonic from restart
|
|
restoring angle style harmonic from restart
|
|
restoring dihedral style fourier from restart
|
|
8000 atoms
|
|
7000 bonds
|
|
9000 angles
|
|
5000 dihedrals
|
|
Finding 1-2 1-3 1-4 neighbors ...
|
|
special bond factors lj: 0 0 0.5
|
|
special bond factors coul: 0 0 0.5
|
|
4 = max # of 1-2 neighbors
|
|
4 = max # of 1-3 neighbors
|
|
5 = max # of 1-4 neighbors
|
|
7 = max # of special neighbors
|
|
special bonds CPU = 0.002 seconds
|
|
read_restart CPU = 0.004 seconds
|
|
|
|
pair_style lj/relres 6.75 7.25 12.0 14.0
|
|
|
|
pair_coeff 6 6 0.175 3.905 0.0 0.0 5.75 6.25 12.0 14.0
|
|
pair_coeff 4 4 0.118 3.905 0.0 0.0 5.75 6.25 12.0 14.0
|
|
pair_coeff 2 2 0.118 3.905 1.2218 3.905 5.75 6.25 12.0 14.0
|
|
pair_coeff 5 5 0.145 3.960 0.0 0.0
|
|
pair_coeff 3 3 0.118 3.905 0.0 0.0
|
|
pair_coeff 1 1 0.05 3.8 2.9128 3.9309
|
|
pair_modify shift yes
|
|
neighbor 2.0 bin
|
|
neigh_modify every 2 delay 4 check yes
|
|
|
|
timestep 1.0
|
|
thermo 100
|
|
thermo_style custom step temp press pe ke etotal epair emol vol
|
|
fix 2 all nvt temp 290 290 2.0e+02
|
|
Resetting global fix info from restart file:
|
|
fix style: nvt, fix ID: 2
|
|
|
|
run 1000
|
|
All restart file global fix info was re-assigned
|
|
Neighbor list info ...
|
|
update every 2 steps, delay 4 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 16
|
|
ghost atom cutoff = 16
|
|
binsize = 8, bins = 9 9 9
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/relres, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 20.51 | 20.51 | 20.51 Mbytes
|
|
Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume
|
|
1000 290.11974 54.754001 3314.0966 6917.47 10231.567 -4872.3264 8186.423 268531.8
|
|
1100 289.78217 480.37221 3342.8765 6909.4211 10252.298 -4900.7266 8243.6032 268531.8
|
|
1200 293.25523 188.46596 3322.6257 6992.2308 10314.857 -4771.3485 8093.9742 268531.8
|
|
1300 291.59734 146.50303 3465.2113 6952.701 10417.912 -4782.9861 8248.1974 268531.8
|
|
1400 292.71873 -40.372074 3491.747 6979.4389 10471.186 -4790.7124 8282.4594 268531.8
|
|
1500 290.60378 120.25863 3539.5538 6929.0112 10468.565 -4849.9813 8389.5351 268531.8
|
|
1600 293.21218 -143.75501 3452.9516 6991.2046 10444.156 -4885.0192 8337.9708 268531.8
|
|
1700 291.02865 -207.34728 3465.4131 6939.1416 10404.555 -4887.363 8352.7761 268531.8
|
|
1800 286.00091 -91.017961 3530.3422 6819.2625 10349.605 -4807.6624 8338.0046 268531.8
|
|
1900 286.3006 -145.399 3485.1695 6826.4082 10311.578 -4848.263 8333.4325 268531.8
|
|
2000 288.43931 -469.99712 3409.0906 6877.4025 10286.493 -4905.9002 8314.9907 268531.8
|
|
Loop time of 6.78592 on 1 procs for 1000 steps with 8000 atoms
|
|
|
|
Performance: 12.732 ns/day, 1.885 hours/ns, 147.364 timesteps/s
|
|
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 5.4637 | 5.4637 | 5.4637 | 0.0 | 80.52
|
|
Bond | 0.68994 | 0.68994 | 0.68994 | 0.0 | 10.17
|
|
Neigh | 0.45166 | 0.45166 | 0.45166 | 0.0 | 6.66
|
|
Comm | 0.070376 | 0.070376 | 0.070376 | 0.0 | 1.04
|
|
Output | 0.000405 | 0.000405 | 0.000405 | 0.0 | 0.01
|
|
Modify | 0.084545 | 0.084545 | 0.084545 | 0.0 | 1.25
|
|
Other | | 0.02527 | | | 0.37
|
|
|
|
Nlocal: 8000.00 ave 8000 max 8000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 18820.0 ave 18820 max 18820 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 434269.0 ave 434269 max 434269 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 434269
|
|
Ave neighs/atom = 54.283625
|
|
Ave special neighs/atom = 5.2500000
|
|
Neighbor list builds = 14
|
|
Dangerous builds = 0
|
|
|
|
# Run reference system with lj/smooth
|
|
|
|
clear
|
|
using 1 OpenMP thread(s) per MPI task
|
|
read_restart restart.relres.real
|
|
Reading restart file ...
|
|
restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021
|
|
restoring atom style molecular from restart
|
|
orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
|
|
1 by 1 by 1 MPI processor grid
|
|
restoring pair style lj/relres from restart
|
|
restoring bond style harmonic from restart
|
|
restoring angle style harmonic from restart
|
|
restoring dihedral style fourier from restart
|
|
8000 atoms
|
|
7000 bonds
|
|
9000 angles
|
|
5000 dihedrals
|
|
Finding 1-2 1-3 1-4 neighbors ...
|
|
special bond factors lj: 0 0 0.5
|
|
special bond factors coul: 0 0 0.5
|
|
4 = max # of 1-2 neighbors
|
|
4 = max # of 1-3 neighbors
|
|
5 = max # of 1-4 neighbors
|
|
7 = max # of special neighbors
|
|
special bonds CPU = 0.002 seconds
|
|
read_restart CPU = 0.004 seconds
|
|
|
|
pair_style lj/smooth 12.0 14.0
|
|
|
|
pair_coeff 6 6 0.175 3.905
|
|
pair_coeff 4 4 0.118 3.905
|
|
pair_coeff 2 2 0.118 3.905
|
|
pair_coeff 5 5 0.145 3.960
|
|
pair_coeff 3 3 0.118 3.905
|
|
pair_coeff 1 1 0.05 3.8
|
|
pair_modify shift yes
|
|
neighbor 2.0 bin
|
|
neigh_modify every 2 delay 4 check yes
|
|
|
|
timestep 1.0
|
|
thermo 100
|
|
thermo_style custom step temp press pe ke etotal epair emol vol
|
|
fix 2 all nvt temp 290 290 2.0e+02
|
|
Resetting global fix info from restart file:
|
|
fix style: nvt, fix ID: 2
|
|
|
|
run 1000
|
|
All restart file global fix info was re-assigned
|
|
Neighbor list info ...
|
|
update every 2 steps, delay 4 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 16
|
|
ghost atom cutoff = 16
|
|
binsize = 8, bins = 9 9 9
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/smooth, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes
|
|
Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume
|
|
1000 290.11974 -80.648214 3258.0256 6917.47 10175.496 -4928.3973 8186.423 268531.8
|
|
1100 289.70919 358.20314 3288.412 6907.6811 10196.093 -4959.5166 8247.9285 268531.8
|
|
1200 292.84488 96.692992 3277.1296 6982.4468 10259.576 -4818.7374 8095.867 268531.8
|
|
1300 291.07262 65.629153 3425.4662 6940.1899 10365.656 -4828.0862 8253.5524 268531.8
|
|
1400 292.39722 -113.07286 3448.8088 6971.773 10420.582 -4841.3586 8290.1674 268531.8
|
|
1500 289.80998 90.176596 3510.6526 6910.0843 10420.737 -4884.6145 8395.2671 268531.8
|
|
1600 292.48452 -180.26543 3426.6967 6973.8544 10400.551 -4903.46 8330.1567 268531.8
|
|
1700 291.32152 -220.54923 3421.802 6946.1246 10367.927 -4946.101 8367.9031 268531.8
|
|
1800 286.77292 -101.26406 3475.3166 6837.6701 10312.987 -4830.565 8305.8816 268531.8
|
|
1900 286.6849 -161.65289 3428.0457 6835.5713 10263.617 -4909.5924 8337.6381 268531.8
|
|
2000 287.3785 -477.01298 3367.9719 6852.1091 10220.081 -4962.7001 8330.6719 268531.8
|
|
Loop time of 25.7415 on 1 procs for 1000 steps with 8000 atoms
|
|
|
|
Performance: 3.356 ns/day, 7.150 hours/ns, 38.848 timesteps/s
|
|
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 24.253 | 24.253 | 24.253 | 0.0 | 94.22
|
|
Bond | 0.72224 | 0.72224 | 0.72224 | 0.0 | 2.81
|
|
Neigh | 0.57723 | 0.57723 | 0.57723 | 0.0 | 2.24
|
|
Comm | 0.076624 | 0.076624 | 0.076624 | 0.0 | 0.30
|
|
Output | 0.00035693 | 0.00035693 | 0.00035693 | 0.0 | 0.00
|
|
Modify | 0.087599 | 0.087599 | 0.087599 | 0.0 | 0.34
|
|
Other | | 0.02479 | | | 0.10
|
|
|
|
Nlocal: 8000.00 ave 8000 max 8000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 18804.0 ave 18804 max 18804 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 2.02600e+06 ave 2.026e+06 max 2.026e+06 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 2026005
|
|
Ave neighs/atom = 253.25063
|
|
Ave special neighs/atom = 5.2500000
|
|
Neighbor list builds = 13
|
|
Dangerous builds = 0
|
|
|
|
Total wall time: 0:00:46
|