214 lines
13 KiB
Groff
214 lines
13 KiB
Groff
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# 2d circle of particles inside a box with LJ walls
|
|
|
|
variable b index 0
|
|
|
|
variable x index 50
|
|
variable y index 20
|
|
variable d index 20
|
|
variable v index 5
|
|
variable w index 2
|
|
|
|
units lj
|
|
dimension 2
|
|
atom_style atomic
|
|
boundary f f p
|
|
|
|
lattice hex 0.85
|
|
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
|
|
region box block 0 $x 0 $y -0.5 0.5
|
|
region box block 0 50 0 $y -0.5 0.5
|
|
region box block 0 50 0 20 -0.5 0.5
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
|
2 by 2 by 1 MPI processor grid
|
|
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
|
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
|
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
|
region circle sphere 11 6.7735026918962581988 0.0 10
|
|
create_atoms 1 region circle
|
|
Created 361 atoms
|
|
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
|
create_atoms CPU = 0.000 seconds
|
|
mass 1 1.0
|
|
|
|
velocity all create 0.5 87287 loop geom
|
|
velocity all set $v $w 0 sum yes
|
|
velocity all set 5 $w 0 sum yes
|
|
velocity all set 5 2 0 sum yes
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 10.0 1.0 2.5
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1 check yes
|
|
|
|
fix 1 all nve
|
|
|
|
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
|
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
|
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
|
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
|
|
|
comm_style tiled
|
|
fix 10 all balance 50 0.9 rcb
|
|
|
|
#compute 1 all property/atom proc
|
|
#variable p atom c_1%10
|
|
#dump 2 all custom 50 tmp.dump id v_p x y z
|
|
|
|
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
|
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
|
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
|
|
|
thermo_style custom step temp epair press f_10[3] f_10
|
|
thermo 100
|
|
timestep 0.001
|
|
|
|
run 10000
|
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Neighbor list info ...
|
|
update: every = 1 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 = 42 29 1
|
|
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/2d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 3.042 | 3.048 | 3.06 Mbytes
|
|
Step Temp E_pair Press f_10[3] f_10
|
|
0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
|
|
100 25.842512 -29.285247 0.26525204 1.0526316 1.0083102
|
|
200 26.307268 -29.748808 1.8402984 1.0526316 1.0083102
|
|
300 26.746717 -30.187064 3.3160966 1.0526316 1.0083102
|
|
400 26.877952 -30.317954 5.3251792 1.0526316 1.0083102
|
|
500 26.266471 -29.708192 7.9166641 1.0526316 1.0304709
|
|
600 26.005495 -29.448014 9.4696736 1.0526316 1.0083102
|
|
700 26.321835 -29.763442 8.7529756 1.0526316 1.0193906
|
|
800 26.677822 -30.118375 4.840886 1.0526316 1.0083102
|
|
900 26.708823 -30.149264 2.8898542 1.0526316 1.0193906
|
|
1000 26.373337 -29.814704 1.6422658 1.0526316 1.0083102
|
|
1100 25.893585 -29.335362 0.97146057 1.0526316 1.0083102
|
|
1200 25.710916 -29.147328 0.80754847 1.0526316 1.0193906
|
|
1300 25.76291 -29.201881 0.88170364 1.0858726 1.0193906
|
|
1400 26.080337 -29.52159 1.2169926 1.0526316 1.0083102
|
|
1500 26.473221 -29.914282 2.3873969 1.0969529 1.0304709
|
|
1600 26.738055 -30.178413 4.1057361 1.0526316 1.0083102
|
|
1700 26.589182 -30.030057 6.6930875 1.0526316 1.0193906
|
|
1800 26.122828 -29.565007 8.897304 1.0526316 1.0083102
|
|
1900 26.16025 -29.602425 8.4722268 1.0969529 1.0083102
|
|
2000 26.510754 -29.951778 6.6913672 1.0969529 1.0083102
|
|
2100 26.732291 -30.172707 4.1328654 1.0526316 1.0304709
|
|
2200 26.479423 -29.92049 2.3106996 1.0526316 1.0083102
|
|
2300 26.058035 -29.500247 1.2582222 1.0526316 1.0193906
|
|
2400 25.732051 -29.175166 0.54231521 1.0526316 1.0304709
|
|
2500 25.733864 -29.176523 0.66714018 1.0526316 1.0083102
|
|
2600 25.990734 -29.433139 1.2035223 1.0526316 1.0083102
|
|
2700 26.383788 -29.82468 2.162696 1.0526316 1.0083102
|
|
2800 26.679604 -30.120134 3.6992506 1.0526316 1.0304709
|
|
2900 26.600714 -30.041505 5.7237864 1.0526316 1.0083102
|
|
3000 26.250766 -29.692594 7.9725502 1.0526316 1.0083102
|
|
3100 26.121363 -29.563584 8.9373309 1.0526316 1.0083102
|
|
3200 26.477192 -29.918373 7.1092175 1.0526316 1.0083102
|
|
3300 26.689536 -30.129977 4.5776139 1.0969529 1.0304709
|
|
3400 26.586629 -30.026764 2.7417726 1.0969529 1.0083102
|
|
3500 26.220686 -29.659572 1.6498578 1.0969529 1.0083102
|
|
3600 25.866231 -29.300814 1.1210814 1.0526316 1.0304709
|
|
3700 25.659205 -29.142497 0.88115023 1.0526316 1.0083102
|
|
3800 25.68947 -29.145676 1.4621172 1.0969529 1.0304709
|
|
3900 25.842813 -29.305171 2.6326543 1.0969529 1.0083102
|
|
4000 25.919278 -29.470226 4.5283838 1.0969529 1.0083102
|
|
4100 24.903798 -28.514051 8.027658 1.0526316 1.0083102
|
|
4200 23.423542 -27.070178 11.619766 1.0858726 1.0193906
|
|
4300 22.043492 -25.928725 13.445594 1.0858726 1.0083102
|
|
4400 22.154748 -25.970203 12.572064 1.0415512 1.0083102
|
|
4500 23.469652 -27.084691 9.6953414 1.0415512 1.0193906
|
|
4600 23.645224 -27.247805 6.5087935 1.0526316 1.0083102
|
|
4700 23.449403 -26.921826 3.8388213 1.0415512 1.0193906
|
|
4800 22.978713 -26.375077 2.2105686 1.0304709 1.0193906
|
|
4900 22.547461 -25.880668 1.6287577 1.0415512 1.0193906
|
|
5000 22.34432 -25.632296 1.3146711 1.0415512 1.0083102
|
|
5100 21.859416 -25.132381 1.4466766 1.0193906 1.0304709
|
|
5200 21.854255 -25.131546 1.6303448 1.0193906 1.0083102
|
|
5300 21.425171 -24.876722 2.6133634 1.0193906 1.0193906
|
|
5400 19.687643 -23.234478 5.4446821 1.0193906 1.0193906
|
|
5500 18.102224 -21.98985 7.8007647 1.0193906 1.0083102
|
|
5600 17.402396 -21.218157 8.8854058 1.0193906 1.0083102
|
|
5700 17.49995 -21.430274 8.8193838 1.0193906 1.0083102
|
|
5800 18.012839 -21.490423 8.2097596 1.0083102 1.0083102
|
|
5900 17.565818 -21.169657 7.3645466 1.0304709 1.0083102
|
|
6000 17.00239 -20.455416 8.0176192 1.0304709 1.0193906
|
|
6100 17.527455 -20.899259 6.0280748 1.0193906 1.0083102
|
|
6200 17.068393 -20.522944 5.4664014 1.0083102 1.0083102
|
|
6300 16.424576 -19.675908 5.13206 1.0083102 1.0193906
|
|
6400 16.18682 -19.428005 4.2994462 1.0083102 1.0083102
|
|
6500 15.692498 -18.890361 3.8912337 1.0193906 1.0083102
|
|
6600 15.543565 -18.808306 3.4752832 1.0637119 1.0083102
|
|
6700 15.657432 -18.758221 2.9143187 1.0415512 1.0083102
|
|
6800 15.730059 -18.834511 2.1741976 1.0193906 1.0083102
|
|
6900 14.954711 -18.033715 2.4588698 1.0415512 1.0083102
|
|
7000 15.332203 -18.367577 2.1869698 1.0415512 1.0193906
|
|
7100 14.54279 -17.554326 2.1617263 1.0304709 1.0193906
|
|
7200 14.485747 -17.494113 1.362177 1.0193906 1.0193906
|
|
7300 14.266906 -17.269915 1.6961885 1.0193906 1.0083102
|
|
7400 13.635947 -16.654801 2.1133026 1.0193906 1.0193906
|
|
7500 14.029933 -17.022405 1.6716246 1.0193906 1.0083102
|
|
7600 14.119782 -17.107927 1.516669 1.0304709 1.0083102
|
|
7700 14.0984 -17.079131 1.6226374 1.0193906 1.0193906
|
|
7800 13.895083 -16.873848 1.6965546 1.0083102 1.0193906
|
|
7900 13.55953 -16.536866 1.9893454 1.0193906 1.0083102
|
|
8000 13.649101 -16.633977 1.4873767 1.0526316 1.0083102
|
|
8100 13.534848 -16.5239 1.5030254 1.0304709 1.0083102
|
|
8200 13.039311 -16.021896 1.9003186 1.0083102 1.0083102
|
|
8300 13.212394 -16.15257 1.6325076 1.0304709 1.0083102
|
|
8400 12.719582 -15.761108 1.7061831 1.0193906 1.0193906
|
|
8500 12.954096 -15.962673 1.2631089 1.0193906 1.0193906
|
|
8600 12.583443 -15.65611 1.3899368 1.0083102 1.0083102
|
|
8700 12.678764 -15.710348 1.0530056 1.0304709 1.0083102
|
|
8800 12.740618 -15.660427 1.5864512 1.0193906 1.0083102
|
|
8900 12.249135 -15.232792 1.624414 1.0304709 1.0193906
|
|
9000 12.500318 -15.426035 1.1440223 1.0193906 1.0083102
|
|
9100 12.322373 -15.221333 1.5141173 1.0193906 1.0083102
|
|
9200 12.259837 -15.16384 1.4848297 1.0193906 1.0083102
|
|
9300 11.928997 -14.955513 1.3933259 1.0193906 1.0083102
|
|
9400 12.08076 -14.972026 1.6436388 1.0415512 1.0083102
|
|
9500 12.059618 -14.952921 1.6617096 1.0083102 1.0304709
|
|
9600 11.840796 -14.759488 1.6735572 1.0304709 1.0083102
|
|
9700 11.781829 -14.678411 1.6633417 1.0083102 1.0083102
|
|
9800 11.947375 -14.931443 1.6695696 1.0083102 1.0193906
|
|
9900 12.031986 -14.904841 0.97065132 1.0193906 1.0083102
|
|
10000 11.564772 -14.48025 1.627038 1.0304709 1.0083102
|
|
Loop time of 0.161375 on 4 procs for 10000 steps with 361 atoms
|
|
|
|
Performance: 5353997.284 tau/day, 61967.561 timesteps/s, 22.370 Matom-step/s
|
|
86.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.04238 | 0.045072 | 0.04897 | 1.3 | 27.93
|
|
Neigh | 0.01265 | 0.013679 | 0.014709 | 0.6 | 8.48
|
|
Comm | 0.043614 | 0.054438 | 0.062719 | 3.0 | 33.73
|
|
Output | 0.00097457 | 0.0010711 | 0.0012879 | 0.4 | 0.66
|
|
Modify | 0.022286 | 0.022773 | 0.023314 | 0.3 | 14.11
|
|
Other | | 0.02434 | | | 15.08
|
|
|
|
Nlocal: 90.25 ave 91 max 89 min
|
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
|
Nghost: 42.75 ave 70 max 26 min
|
|
Histogram: 2 0 0 0 1 0 0 0 0 1
|
|
Neighs: 492.5 ave 588 max 427 min
|
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 1970
|
|
Ave neighs/atom = 5.4570637
|
|
Neighbor list builds = 1087
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|