136 lines
7.1 KiB
Groff
136 lines
7.1 KiB
Groff
LAMMPS (17 Feb 2022)
|
|
# compute stress/cartesian for a flat liquid-vapor interface
|
|
|
|
units lj
|
|
atom_style atomic
|
|
processors * * 1
|
|
|
|
lattice fcc 0.8442
|
|
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
|
region box block 0 10 0 10 0 30
|
|
region liquid block 0 10 0 10 10 20
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
|
|
2 by 2 by 1 MPI processor grid
|
|
create_atoms 1 region liquid
|
|
Created 4200 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
|
|
create_atoms CPU = 0.000 seconds
|
|
mass 1 1.0
|
|
|
|
velocity all create 0.65 87287 loop geom
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify every 20 delay 0 check no
|
|
|
|
fix 1 all nvt temp 0.7 0.7 0.2
|
|
|
|
#dump id all atom 50 dump.flat
|
|
|
|
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 2 pad 3
|
|
|
|
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
|
#dump_modify 3 pad 3
|
|
|
|
fix 2 all recenter NULL NULL 15 units lattice
|
|
compute p1 all stress/cartesian z 0.5
|
|
Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879
|
|
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector
|
|
|
|
thermo 50
|
|
thermo_style custom step temp epair emol etotal press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50][6] c_p1[50][7] c_p1[50][8]
|
|
|
|
run 1000
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Your simulation uses code contributions which should be cited:
|
|
|
|
- compute stress/cartesian:
|
|
|
|
@article{galteland2021nanothermodynamic,
|
|
title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
|
|
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},
|
|
journal={Nanomaterials},
|
|
volume={11},
|
|
number={1},
|
|
pages={165},
|
|
year={2021},
|
|
publisher={Multidisciplinary Digital Publishing Institute}
|
|
}
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update every 20 steps, delay 0 steps, check no
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 2.8
|
|
ghost atom cutoff = 2.8
|
|
binsize = 1.4, bins = 12 12 36
|
|
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
|
(1) pair lj/cut, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d
|
|
bin: standard
|
|
(2) compute stress/cartesian, occasional, copy from (1)
|
|
attributes: half, newton on
|
|
pair build: copy
|
|
stencil: none
|
|
bin: none
|
|
Per MPI rank memory allocation (min/avg/max) = 3.083 | 3.083 | 3.083 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50][6] c_p1[50][7] c_p1[50][8]
|
|
0 0.65 -6.5342767 0 -5.5595088 -1.9070205 0 0 0 -3.2273011 -3.2273011 -6.2353173
|
|
50 0.36842234 -6.0304191 0 -5.4779172 -0.76896135 0.17498049 0.24679132 0.30689944 -2.7166373 -3.7637224 -2.0127226
|
|
100 0.50896152 -6.0786202 0 -5.3153597 -0.58839893 0.23650081 0.36888111 0.20899869 0.075982565 -0.67149414 -2.0813638
|
|
150 0.63567071 -6.0832159 0 -5.1299368 -0.29587266 0.33559137 0.37138538 0.35269743 -0.594738 -0.64300667 -1.8205987
|
|
200 0.72324528 -6.0689996 0 -4.98439 -0.020342078 0.34858492 0.37486254 0.35223764 -0.41021281 0.2947434 -1.1236003
|
|
250 0.74387008 -6.1188743 0 -5.0033349 0.11337395 0.55467125 0.43963204 0.5365495 1.6429753 1.5080502 0.71159566
|
|
300 0.69112666 -6.1838992 0 -5.1474561 0.18290797 0.7992109 0.68033596 0.58700814 3.7385773 4.4487825 3.2496799
|
|
350 0.67772633 -6.2400592 0 -5.2237117 0.27698807 0.67830305 0.6761273 0.49704933 4.417328 4.2774375 2.9659443
|
|
400 0.70714238 -6.2783031 0 -5.2178421 0.41150934 0.49425756 0.60546702 0.7065831 4.0688803 3.6955596 2.4302757
|
|
450 0.71843478 -6.2870874 0 -5.2096918 0.57099811 0.46302073 0.39182703 0.63984313 3.2262414 4.6575131 1.7427299
|
|
500 0.69813385 -6.3041653 0 -5.2572139 0.53883987 0.68729617 0.59378012 0.48664837 7.3183445 5.4826447 2.4408851
|
|
550 0.67043069 -6.3035289 0 -5.2981223 0.36370002 0.60222672 0.48812986 0.43026583 3.150271 3.4293302 1.3715771
|
|
600 0.68196102 -6.26442 0 -5.241722 0.22122892 0.62489919 0.52111415 0.54877849 2.7015405 2.3052992 1.1698065
|
|
650 0.69413189 -6.1759937 0 -5.1350438 0.12782621 0.53663901 0.4268154 0.48481915 2.5493901 2.4516896 0.94798771
|
|
700 0.70034968 -6.1028735 0 -5.0525991 0.029208853 0.40182056 0.43835043 0.4079067 2.3705988 1.8595619 0.58948475
|
|
750 0.70266272 -6.036839 0 -4.9830959 -0.088703619 0.45987327 0.44507175 0.51137827 0.81818861 0.92355985 -0.96989084
|
|
800 0.68551399 -5.9410263 0 -4.9130002 -0.18134075 0.41401386 0.52006295 0.48363173 -0.5096947 -0.71814258 -1.7601911
|
|
850 0.6866836 -5.8390431 0 -4.8092629 -0.27593375 0.44348212 0.4806576 0.51909045 -0.35276239 -0.19119571 -1.8079633
|
|
900 0.67608249 -5.711593 0 -4.6977107 -0.28650991 0.41295263 0.58244529 0.51061419 1.0812494 0.85110914 -0.52125789
|
|
950 0.68080988 -5.6043546 0 -4.5833829 -0.29765481 0.50435084 0.49611677 0.5263358 -1.1084255 -0.87093225 -1.4488231
|
|
1000 0.68792271 -5.5015077 0 -4.4698694 -0.27955533 0.63890467 0.66446292 0.51353613 -0.39754859 -0.7422202 -0.84836654
|
|
Loop time of 0.67272 on 4 procs for 1000 steps with 4200 atoms
|
|
|
|
Performance: 642168.946 tau/day, 1486.502 timesteps/s
|
|
99.2% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.42649 | 0.43416 | 0.44515 | 1.2 | 64.54
|
|
Neigh | 0.063766 | 0.064411 | 0.065468 | 0.3 | 9.57
|
|
Comm | 0.053491 | 0.065409 | 0.07366 | 3.2 | 9.72
|
|
Output | 0.050856 | 0.052036 | 0.052435 | 0.3 | 7.74
|
|
Modify | 0.054128 | 0.054608 | 0.055873 | 0.3 | 8.12
|
|
Other | | 0.002091 | | | 0.31
|
|
|
|
Nlocal: 1050 ave 1071 max 1026 min
|
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
Nghost: 1952.75 ave 1977 max 1936 min
|
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
Neighs: 36184.2 ave 37407 max 34670 min
|
|
Histogram: 1 0 0 0 1 0 0 1 0 1
|
|
|
|
Total # of neighbors = 144737
|
|
Ave neighs/atom = 34.46119
|
|
Neighbor list builds = 50
|
|
Dangerous builds not checked
|
|
Total wall time: 0:00:00
|