forked from lijiext/lammps
126 lines
4.6 KiB
Groff
126 lines
4.6 KiB
Groff
LAMMPS (19 Sep 2019)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# GJF-2GJ thermostat
|
|
|
|
units metal
|
|
atom_style full
|
|
|
|
boundary p p p
|
|
read_data argon.lmp
|
|
orthogonal box = (0 0 0) to (32.146 32.146 32.146)
|
|
1 by 2 by 2 MPI processor grid
|
|
reading atoms ...
|
|
864 atoms
|
|
0 = max # of 1-2 neighbors
|
|
0 = max # of 1-3 neighbors
|
|
0 = max # of 1-4 neighbors
|
|
1 = max # of special neighbors
|
|
special bonds CPU = 0.000556268 secs
|
|
read_data CPU = 0.003817 secs
|
|
|
|
include ff-argon.lmp
|
|
#############################
|
|
#Atoms types - mass - charge#
|
|
#############################
|
|
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
|
|
|
variable Ar equal 1
|
|
|
|
#############
|
|
#Atom Masses#
|
|
#############
|
|
|
|
mass ${Ar} 39.903
|
|
mass 1 39.903
|
|
|
|
###########################
|
|
#Pair Potentials - Tersoff#
|
|
###########################
|
|
|
|
pair_style lj/cubic
|
|
pair_coeff * * 0.0102701 3.42
|
|
|
|
|
|
velocity all create 10 2357 mom yes dist gaussian
|
|
|
|
neighbor 1 bin
|
|
|
|
timestep 0.1
|
|
|
|
fix lang all langevin 10 10 1 26488 gjf vfull
|
|
fix nve all nve
|
|
|
|
thermo 200
|
|
run 5000
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 6.94072
|
|
ghost atom cutoff = 6.94072
|
|
binsize = 3.47036, bins = 10 10 10
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/cubic, 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) = 6.808 | 6.808 | 6.808 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 11.080228 -56.207655 0 -54.971639 37.215541
|
|
200 8.4818184 -55.127334 0 -54.181174 324.96159
|
|
400 8.5960916 -55.09236 0 -54.133453 334.83136
|
|
600 8.1607556 -55.073136 0 -54.162791 339.035
|
|
800 8.8350489 -55.133382 0 -54.147819 324.48149
|
|
1000 8.5692704 -55.118463 0 -54.162548 327.26328
|
|
1200 8.4174147 -55.126297 0 -54.187322 324.4248
|
|
1400 8.6362603 -55.123075 0 -54.159688 326.7798
|
|
1600 8.222512 -55.153799 0 -54.236565 317.8147
|
|
1800 8.324523 -55.116698 0 -54.188085 327.35373
|
|
2000 7.9615959 -55.155825 0 -54.267697 315.37215
|
|
2200 8.495968 -55.083943 0 -54.136205 336.67775
|
|
2400 7.7926986 -55.044816 0 -54.175529 344.87758
|
|
2600 8.1551351 -55.069404 0 -54.159687 339.60901
|
|
2800 8.2593599 -55.084151 0 -54.162807 336.54935
|
|
3000 8.2860869 -55.110296 0 -54.185971 328.99074
|
|
3200 8.4074534 -55.123576 0 -54.185712 326.06823
|
|
3400 8.6694364 -55.128925 0 -54.161836 324.67512
|
|
3600 8.5718984 -55.129861 0 -54.173653 325.20586
|
|
3800 8.508102 -55.099093 0 -54.150001 333.91437
|
|
4000 8.2966658 -55.117782 0 -54.192276 327.13516
|
|
4200 8.7641728 -55.135792 0 -54.158136 324.00844
|
|
4400 8.8827909 -55.096369 0 -54.10548 335.08467
|
|
4600 8.7666577 -55.127213 0 -54.149279 326.15539
|
|
4800 8.6670762 -55.163395 0 -54.19657 316.48383
|
|
5000 8.1893094 -55.073756 0 -54.160226 337.95271
|
|
Loop time of 0.870594 on 4 procs for 5000 steps with 864 atoms
|
|
|
|
Performance: 49621.267 ns/day, 0.000 hours/ns, 5743.202 timesteps/s
|
|
96.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.33582 | 0.35125 | 0.3724 | 2.3 | 40.35
|
|
Bond | 0.00030267 | 0.00031316 | 0.00033538 | 0.0 | 0.04
|
|
Neigh | 0.034246 | 0.03479 | 0.035904 | 0.4 | 4.00
|
|
Comm | 0.15068 | 0.17419 | 0.19191 | 3.6 | 20.01
|
|
Output | 0.00044776 | 0.00054703 | 0.00083177 | 0.0 | 0.06
|
|
Modify | 0.27679 | 0.28079 | 0.28849 | 0.9 | 32.25
|
|
Other | | 0.02871 | | | 3.30
|
|
|
|
Nlocal: 216 ave 216 max 216 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 888.75 ave 899 max 876 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
Neighs: 4536 ave 4737 max 4335 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 18144
|
|
Ave neighs/atom = 21
|
|
Ave special neighs/atom = 0
|
|
Neighbor list builds = 178
|
|
Dangerous builds = 11
|
|
|
|
|
|
Total wall time: 0:00:00
|