mirror of https://github.com/lammps/lammps.git
178 lines
9.7 KiB
Groff
178 lines
9.7 KiB
Groff
|
LAMMPS (27 Nov 2018)
|
||
|
|
using 1 OpenMP thread(s) per MPI task
|
||
|
|
# 2d polygon nparticle bodies
|
||
|
|
|
||
|
|
units lj
|
||
|
|
dimension 2
|
||
|
|
atom_style body nparticle 2 6
|
||
|
|
|
||
|
|
read_data data.body
|
||
|
|
orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
|
||
|
|
1 by 1 by 1 MPI processor grid
|
||
|
|
reading atoms ...
|
||
|
|
100 atoms
|
||
|
|
100 bodies
|
||
|
|
|
||
|
|
velocity all create 1.44 87287 loop geom
|
||
|
|
|
||
|
|
pair_style body/nparticle 5.0
|
||
|
|
pair_coeff * * 1.0 1.0
|
||
|
|
|
||
|
|
neighbor 0.5 bin
|
||
|
|
neigh_modify every 1 delay 0 check yes
|
||
|
|
|
||
|
|
fix 1 all nve/body
|
||
|
|
#fix 1 all nvt/body temp 1.44 1.44 1.0
|
||
|
|
fix 2 all enforce2d
|
||
|
|
|
||
|
|
#compute 1 all body/local type 1 2 3
|
||
|
|
#dump 1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
|
||
|
|
|
||
|
|
#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 body type 1.0 0
|
||
|
|
#dump_modify 2 pad 5
|
||
|
|
|
||
|
|
thermo 100
|
||
|
|
run 10000
|
||
|
|
Neighbor list info ...
|
||
|
|
update every 1 steps, delay 0 steps, check yes
|
||
|
|
max neighbors/atom: 2000, page size: 100000
|
||
|
|
master list distance cutoff = 5.5
|
||
|
|
ghost atom cutoff = 5.5
|
||
|
|
binsize = 2.75, bins = 12 12 1
|
||
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||
|
|
(1) pair body/nparticle, perpetual
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: half/bin/atomonly/newton
|
||
|
|
stencil: half/bin/2d/newton
|
||
|
|
bin: standard
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 4.772 | 4.772 | 4.772 Mbytes
|
||
|
|
Step Temp E_pair E_mol TotEng Press
|
||
|
|
0 1.44 -0.63799525 0 0.78760475 -0.15028724
|
||
|
|
100 1.642337 -1.0003869 0 0.62552682 0.16140818
|
||
|
|
200 1.470473 -1.2465469 0 0.20922135 0.35146925
|
||
|
|
300 1.4834687 -1.3464946 0 0.12213946 0.40783535
|
||
|
|
400 1.5075814 -1.6170041 0 -0.12449852 0.11302717
|
||
|
|
500 1.5681124 -1.6060641 0 -0.053632801 0.23819933
|
||
|
|
600 1.7129405 -1.6939468 0 0.0018642497 0.46490776
|
||
|
|
700 1.5803869 -1.6182998 0 -0.053716823 0.36807869
|
||
|
|
800 1.6454324 -1.6537709 0 -0.024792836 0.21305673
|
||
|
|
900 1.5454528 -1.6310447 0 -0.10104644 0.22323772
|
||
|
|
1000 1.7596217 -1.7290976 0 0.012927885 0.12600944
|
||
|
|
1100 1.3845533 -1.635035 0 -0.26432721 0.31778997
|
||
|
|
1200 1.6448321 -1.6985254 0 -0.070141617 0.14347958
|
||
|
|
1300 1.6158541 -1.581817 0 0.017878542 0.16186588
|
||
|
|
1400 1.4702758 -1.5210898 0 -0.065516797 0.35241206
|
||
|
|
1500 1.5746718 -1.5427933 0 0.016131764 0.21832857
|
||
|
|
1600 1.5276572 -1.6755951 0 -0.16321447 -0.046196207
|
||
|
|
1700 1.8182153 -1.7471337 0 0.052899504 0.14576284
|
||
|
|
1800 1.8054446 -1.8814075 0 -0.094017352 0.11678153
|
||
|
|
1900 1.6318148 -1.636557 0 -0.021060353 0.29300401
|
||
|
|
2000 1.6187604 -1.5563087 0 0.046264125 0.35910875
|
||
|
|
2100 1.8270056 -1.9189599 0 -0.11022441 -0.031374982
|
||
|
|
2200 1.8203075 -1.8672658 0 -0.065161309 0.38667462
|
||
|
|
2300 2.1336292 -1.8962621 0 0.2160309 0.13286893
|
||
|
|
2400 1.79223 -1.7128682 0 0.061439536 0.30570635
|
||
|
|
2500 1.7208941 -1.6955053 0 0.0081798834 0.24562038
|
||
|
|
2600 1.7755824 -1.7744614 0 -0.016634836 0.11148721
|
||
|
|
2700 1.7308273 -1.744062 0 -0.030542972 0.17938105
|
||
|
|
2800 1.7059134 -1.6131603 0 0.075694024 0.06746694
|
||
|
|
2900 1.7152544 -1.665102 0 0.032999854 0.14918116
|
||
|
|
3000 1.7917767 -1.6654545 0 0.10840436 0.22990289
|
||
|
|
3100 1.7153899 -1.8140872 0 -0.11585128 0.1070804
|
||
|
|
3200 1.5704305 -1.5645642 0 -0.0098380461 0.30331339
|
||
|
|
3300 1.6707504 -1.6224865 0 0.03155641 0.21402203
|
||
|
|
3400 1.7390711 -1.6969145 0 0.024765924 0.25633302
|
||
|
|
3500 1.7601895 -1.7159833 0 0.026604288 0.10350991
|
||
|
|
3600 1.7796243 -1.6848496 0 0.076978483 0.24287746
|
||
|
|
3700 1.8883198 -1.7216992 0 0.14773748 0.071179538
|
||
|
|
3800 1.5757461 -1.6445584 0 -0.084569808 0.23580968
|
||
|
|
3900 1.5509957 -1.6221122 0 -0.086626425 0.2208604
|
||
|
|
4000 1.7403415 -1.6515882 0 0.071349901 0.171317
|
||
|
|
4100 1.6394046 -1.69549 0 -0.072479406 0.18077211
|
||
|
|
4200 1.788413 -1.6410039 0 0.12952501 0.41737981
|
||
|
|
4300 1.7211754 -1.6535323 0 0.050431306 0.1688929
|
||
|
|
4400 1.6034779 -1.7771275 0 -0.18968442 0.091947982
|
||
|
|
4500 1.5692666 -1.6176359 0 -0.064061965 0.31716418
|
||
|
|
4600 1.6454802 -1.5764942 0 0.052531194 0.021026463
|
||
|
|
4700 1.4715049 -1.582096 0 -0.12530612 0.17687943
|
||
|
|
4800 1.5615071 -1.6276031 0 -0.081711137 0.077798682
|
||
|
|
4900 1.6407636 -1.622773 0 0.0015829265 0.28751203
|
||
|
|
5000 1.6390013 -1.7257036 0 -0.10309236 0.35133795
|
||
|
|
5100 1.6540912 -1.7056399 0 -0.068089648 0.52254354
|
||
|
|
5200 1.6438013 -1.7568895 0 -0.12952624 0.16423828
|
||
|
|
5300 1.6791806 -1.756297 0 -0.093908192 0.3151943
|
||
|
|
5400 1.7527095 -1.729977 0 0.0052053655 0.29874227
|
||
|
|
5500 1.7604924 -1.6920395 0 0.050847912 0.2062502
|
||
|
|
5600 1.8225025 -1.6746221 0 0.12965535 0.29423091
|
||
|
|
5700 1.6896356 -1.6591445 0 0.013594822 0.41582329
|
||
|
|
5800 1.575776 -1.6605307 0 -0.10051246 0.17434812
|
||
|
|
5900 1.6893771 -1.6046258 0 0.067857462 0.188486
|
||
|
|
6000 1.6506959 -1.6295482 0 0.0046407782 0.18737656
|
||
|
|
6100 1.8137143 -1.6634096 0 0.13216758 0.22425414
|
||
|
|
6200 1.6337368 -1.6016206 0 0.015778794 0.17026591
|
||
|
|
6300 1.6232904 -1.7102709 0 -0.10321339 0.22621086
|
||
|
|
6400 1.8146767 -1.7354533 0 0.061076657 0.25907309
|
||
|
|
6500 1.5565608 -1.8652953 0 -0.32430015 0.096916202
|
||
|
|
6600 1.6366532 -1.65732 0 -0.037033272 0.30276466
|
||
|
|
6700 1.6612051 -1.6621545 0 -0.017561423 0.16685109
|
||
|
|
6800 1.5574268 -1.6082827 0 -0.066430166 0.37630931
|
||
|
|
6900 1.6556225 -1.6744213 0 -0.035355078 0.11599545
|
||
|
|
7000 1.5078585 -1.6049482 0 -0.11216833 0.37716682
|
||
|
|
7100 1.6147622 -1.7044793 0 -0.10586467 0.48915924
|
||
|
|
7200 1.8022216 -1.7117836 0 0.072415791 0.24007939
|
||
|
|
7300 1.6302834 -1.8522784 0 -0.23829784 0.19326557
|
||
|
|
7400 1.7108472 -1.8993043 0 -0.20556558 0.34554364
|
||
|
|
7500 1.8570536 -1.7135598 0 0.12492326 0.53728185
|
||
|
|
7600 1.7812105 -1.7239897 0 0.039408716 0.44348124
|
||
|
|
7700 1.8724942 -1.7871204 0 0.066648837 0.2529344
|
||
|
|
7800 1.8237412 -1.6467621 0 0.15874169 0.2354529
|
||
|
|
7900 1.7222899 -1.7254585 0 -0.02039155 0.13271481
|
||
|
|
8000 1.6839 -1.5913695 0 0.075691547 0.011932379
|
||
|
|
8100 1.599835 -1.672507 0 -0.088670351 0.11203274
|
||
|
|
8200 1.8369376 -1.7464532 0 0.072115105 0.21380276
|
||
|
|
8300 1.9603301 -1.9121791 0 0.02854768 0.18178367
|
||
|
|
8400 1.7903688 -1.8798475 0 -0.10738231 0.37173469
|
||
|
|
8500 1.687183 -1.760587 0 -0.090275846 0.23751647
|
||
|
|
8600 1.6515772 -1.7918091 0 -0.15674775 0.099895142
|
||
|
|
8700 1.7083909 -1.7297068 0 -0.038399775 0.57093506
|
||
|
|
8800 1.6150569 -1.6976608 0 -0.098754502 0.15348519
|
||
|
|
8900 1.5452011 -1.7517421 0 -0.22199306 0.22143091
|
||
|
|
9000 1.7498686 -1.8569695 0 -0.12459962 0.1989093
|
||
|
|
9100 1.6287336 -1.7505293 0 -0.13808305 0.23881397
|
||
|
|
9200 1.5431194 -1.6845999 0 -0.15691169 0.10646288
|
||
|
|
9300 1.4900229 -1.5671955 0 -0.092072887 0.31588548
|
||
|
|
9400 1.523362 -1.5531592 0 -0.045030785 0.21546483
|
||
|
|
9500 1.5783775 -1.65292 0 -0.090326215 0.25980559
|
||
|
|
9600 1.9192786 -1.9303222 0 -0.030236392 -0.0046632743
|
||
|
|
9700 1.747544 -1.7886479 0 -0.058579385 0.38543046
|
||
|
|
9800 1.6713187 -1.6842507 0 -0.029645137 0.17982115
|
||
|
|
9900 1.7707351 -1.6638268 0 0.089200949 0.2983883
|
||
|
|
10000 1.6466807 -1.592436 0 0.037777866 0.12761693
|
||
|
|
Loop time of 1.76365 on 1 procs for 10000 steps with 100 atoms
|
||
|
|
|
||
|
|
Performance: 2449465.017 tau/day, 5670.058 timesteps/s
|
||
|
|
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 88.08
|
||
|
|
Neigh | 0.01155 | 0.01155 | 0.01155 | 0.0 | 0.65
|
||
|
|
Comm | 0.042146 | 0.042146 | 0.042146 | 0.0 | 2.39
|
||
|
|
Output | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.05
|
||
|
|
Modify | 0.14124 | 0.14124 | 0.14124 | 0.0 | 8.01
|
||
|
|
Other | | 0.01448 | | | 0.82
|
||
|
|
|
||
|
|
Nlocal: 100 ave 100 max 100 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 82 ave 82 max 82 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 467 ave 467 max 467 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 467
|
||
|
|
Ave neighs/atom = 4.67
|
||
|
|
Neighbor list builds = 468
|
||
|
|
Dangerous builds = 0
|
||
|
|
Total wall time: 0:00:01
|