92 lines
4.3 KiB
Groff
92 lines
4.3 KiB
Groff
LAMMPS (28 Mar 2023 - Development)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# Kob and Andersen model Phys. Rev. E 51, 4626 (1995)
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_modify shift yes
|
|
|
|
read_data data.widom.lj
|
|
Reading data file ...
|
|
orthogonal box = (0 0 0) to (9.4 9.4 9.4)
|
|
1 by 2 by 2 MPI processor grid
|
|
reading atoms ...
|
|
1000 atoms
|
|
reading velocities ...
|
|
1000 velocities
|
|
read_data CPU = 0.009 seconds
|
|
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
pair_coeff 1 2 1.5 0.8 2.0
|
|
pair_coeff 2 2 0.5 0.88 2.2
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 5 check yes
|
|
|
|
fix mywidom all widom 10 100000 2 29494 0.75
|
|
|
|
fix 1 all langevin 0.75 0.75 0.1 48279 zero yes
|
|
fix 2 all nve
|
|
|
|
timestep 0.002
|
|
|
|
thermo_style custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]
|
|
thermo 10
|
|
|
|
run 100
|
|
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update: every = 5 steps, delay = 0 steps, check = yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 2.8
|
|
ghost atom cutoff = 2.8
|
|
binsize = 1.4, bins = 7 7 7
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair lj/cut, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.13 | 3.131 Mbytes
|
|
Step Temp PotEng TotEng Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3]
|
|
0 0.75021245 -6.4204308 -5.2962374 7.2962696 830.584 1.2039721 0 0 830.584
|
|
10 0.74279259 -6.4332442 -5.3201696 7.2071344 830.584 1.2039721 -3.4462258 98.984938 830.584
|
|
20 0.73016272 -6.4222911 -5.3281423 7.2714238 830.584 1.2039721 -4.4887329 397.41346 830.584
|
|
30 0.74416342 -6.429139 -5.3140101 7.2713375 830.584 1.2039721 -4.3313574 322.19056 830.584
|
|
40 0.73295457 -6.4370942 -5.3387618 7.227091 830.584 1.2039721 -4.7419281 557.00309 830.584
|
|
50 0.76914235 -6.4473959 -5.2948361 7.2179148 830.584 1.2039721 -3.1794069 69.352982 830.584
|
|
60 0.74099083 -6.4433012 -5.3329265 7.204973 830.584 1.2039721 -3.5231065 109.66994 830.584
|
|
70 0.74514671 -6.4288463 -5.312244 7.2771269 830.584 1.2039721 -1.0154832 3.8727995 830.584
|
|
80 0.72787097 -6.4457574 -5.3550427 7.1130709 830.584 1.2039721 -3.6691709 133.2501 830.584
|
|
90 0.78452846 -6.5034376 -5.3278217 6.8238659 830.584 1.2039721 -2.0798339 16.008373 830.584
|
|
100 0.77188499 -6.487313 -5.3306433 6.9133194 830.584 1.2039721 -2.066579 15.727938 830.584
|
|
Loop time of 1.59209 on 4 procs for 100 steps with 1000 atoms
|
|
|
|
Performance: 10853.637 tau/day, 62.810 timesteps/s, 62.810 katom-step/s
|
|
96.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.014713 | 0.015481 | 0.016154 | 0.4 | 0.97
|
|
Neigh | 0.0045952 | 0.0047537 | 0.0048917 | 0.2 | 0.30
|
|
Comm | 0.026382 | 0.086811 | 0.14145 | 13.9 | 5.45
|
|
Output | 0.00022704 | 0.0002596 | 0.00035704 | 0.0 | 0.02
|
|
Modify | 1.4299 | 1.4845 | 1.5447 | 3.4 | 93.24
|
|
Other | | 0.0003365 | | | 0.02
|
|
|
|
Nlocal: 250 ave 256 max 242 min
|
|
Histogram: 1 0 0 0 1 0 0 0 1 1
|
|
Nghost: 1666 ave 1670 max 1659 min
|
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
Neighs: 11538 ave 11832 max 11091 min
|
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
|
|
Total # of neighbors = 46152
|
|
Ave neighs/atom = 46.152
|
|
Neighbor list builds = 10
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:01
|