Homec4science
Diffusion lammps (master) Browse

lammps/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4
e93f8f888975master

Last Change
Raw File

log.22Sep17.npt_biaxial.g++.4
View Options

LAMMPS (22 Sep 2017)
# biaxial NPT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
# these commads show the different methods that may be used to impose
# a constant stress through isotropic or anisotropic coupling
fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
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 = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3]
0 6.3937851 7.0436438 6.4461087
50 7.9020345 7.303289 14.733929
100 8.3214325 8.385843 13.166247
150 5.7168419 5.6083988 9.7224198
200 3.8875348 4.0840705 7.9912973
250 4.2933724 4.2410519 7.7200953
300 4.5452314 4.2434949 8.6709832
350 5.446489 5.6166962 11.300536
400 6.0682558 5.7787878 12.106852
450 5.3884296 5.5066688 9.9100012
500 4.8046418 4.7115986 9.9769201
550 4.9043933 4.6240966 9.319336
600 4.6843238 4.9571246 9.5325487
650 5.1952989 5.195648 9.6187047
700 5.4163364 5.2938289 10.136655
750 5.6723178 5.0670261 11.415221
800 5.9379901 5.6402916 10.815209
850 5.0695389 5.3021432 10.742859
900 4.6498961 4.7111912 9.8453524
950 4.4811637 5.1701321 9.4217645
1000 4.750149 4.2420768 9.3510788
1050 4.5973376 5.2046787 9.8633025
1100 4.7879517 4.9051339 9.8658578
1150 5.0528775 5.5048671 10.110905
1200 4.9926841 5.2482049 9.9610519
1250 4.8475836 4.8499116 9.5753651
1300 5.2930219 5.0593566 10.869335
1350 5.4722342 5.0830411 10.693439
1400 4.8165803 4.9851498 10.04213
1450 4.6276458 4.5642988 9.2306141
1500 5.0196773 4.5470773 8.7204145
1550 4.878246 5.1583406 10.263895
1600 5.4921049 5.3126759 10.274755
1650 5.4363266 5.1708866 9.9880665
1700 4.9186005 5.2841155 9.5911223
1750 4.9105668 4.7112031 8.9221295
1800 4.9833291 4.886821 9.6573393
1850 5.0729703 4.8331712 10.094971
1900 5.7220173 5.9330299 10.580261
1950 5.3176022 5.7140521 11.11604
2000 5.3247727 5.5172893 10.622834
2050 5.2055235 4.8768078 9.9819356
2100 4.4604981 4.1427844 7.8106592
2150 4.4406592 4.8264893 9.6662695
2200 5.2350836 5.1039145 10.36006
2250 5.3777857 5.3274609 11.357157
2300 5.4888334 5.9555482 10.76346
2350 4.6122564 4.7356468 9.0833059
2400 4.6670237 4.4895588 9.0619648
2450 4.2201177 4.2558397 9.4898835
2500 5.452448 5.4336384 10.50224
2550 5.012581 5.316158 10.324517
2600 5.0880279 5.1264772 10.085103
2650 4.8885834 5.2368982 9.6002032
2700 5.1549266 5.3419678 11.335447
2750 5.497105 5.3643445 9.9990393
2800 4.8826744 4.9875712 10.125435
2850 4.8617121 5.1282348 9.5629401
2900 4.7883446 4.6187804 9.0562496
2950 4.7656266 5.1293592 10.693811
3000 5.2676745 5.110172 9.3512146
3050 4.5749222 4.8413907 10.311305
3100 5.0794819 5.265009 9.1598496
3150 5.2078869 5.1879882 10.412548
3200 5.0187616 4.6226213 9.7266174
3250 5.1541897 4.5157063 9.8355764
3300 5.0721396 5.3545282 10.174356
3350 5.3984495 5.3222207 10.008886
3400 5.1263226 5.1189192 10.361534
3450 5.1251845 4.8312752 9.6546597
3500 5.1133696 5.2646289 10.320765
3550 4.9884235 5.3861707 9.1944042
3600 5.196909 5.203186 10.085965
3650 5.4717592 5.2205442 10.251283
3700 5.4429771 5.3027898 11.385714
3750 5.5688484 5.5980199 10.558193
3800 4.5239453 4.7021545 8.952588
3850 4.6438079 4.6409958 9.3890154
3900 5.1108473 4.8787691 10.665694
3950 5.6398426 5.4386578 10.668189
4000 5.063697 4.9663173 10.513266
4050 4.8770847 4.4603573 9.8101845
4100 4.3950768 4.3579384 8.3402845
4150 4.3355402 5.0429352 10.323111
4200 4.7688478 5.051487 9.0632339
4250 4.9879366 5.3367146 10.409554
4300 5.4578199 5.4889206 10.418789
4350 5.6598068 5.4538572 10.842349
4400 5.3705312 5.3796871 10.430547
4450 4.663804 5.058851 9.2705923
4500 4.3439039 4.3523422 8.1747925
4550 4.5414802 4.3750772 9.2702452
4600 4.9216199 5.2897069 10.747727
4650 5.5154852 5.9628437 10.5168
4700 5.45199 5.382787 10.654544
4750 4.7525419 5.4701385 9.3189378
4800 5.3696365 4.6134207 9.4455676
4850 5.2444123 5.035993 9.4148435
4900 5.6006507 4.8536828 10.283579
4950 5.155711 4.978634 10.58973
5000 5.0854607 4.9853307 9.2414296
5050 5.1098462 4.7349164 9.8739001
5100 5.1989395 5.0217416 9.8780949
5150 5.612116 5.2165007 10.338464
5200 5.0571356 5.3109846 10.685262
5250 5.4832657 5.0371665 8.9420853
5300 4.5312549 4.9629392 8.2478064
5350 5.1617038 5.0533699 10.452218
5400 5.7873394 5.6776926 11.926526
5450 5.7002516 5.243239 10.940265
5500 4.7896799 4.898544 10.163856
5550 4.9155627 4.9567495 9.4445476
5600 4.2447343 4.5045912 8.7732992
5650 5.070197 4.7343938 9.9908239
5700 4.9609446 5.0901934 10.812786
5750 5.4001631 5.5552888 10.085896
5800 5.4209837 4.7153245 9.6865245
5850 4.9801041 5.180338 9.8930439
5900 5.3423595 5.2341361 10.294159
5950 5.683047 5.6830131 10.24313
6000 5.0618789 5.4533644 10.713412
6050 5.4034888 4.6341621 10.031976
6100 5.1934299 4.7525347 9.1287151
6150 5.0092398 4.806931 10.024305
6200 5.3046516 5.3083532 9.6396223
6250 5.2824046 4.7957557 10.305279
6300 5.3007029 5.0071874 11.175322
6350 5.1128883 4.990408 9.3439118
6400 5.0543602 4.9971378 9.8259954
6450 4.8843692 4.9116343 10.08132
6500 4.5966453 4.8042861 9.160272
6550 4.8510961 4.7096646 9.8009968
6600 5.658307 5.2330511 10.739519
6650 5.2374409 5.3241249 10.291779
6700 4.9006975 5.0036186 9.9872029
6750 5.2209104 5.1826025 9.5671875
6800 4.5238727 4.3070529 8.6072303
6850 4.2617247 4.7551571 9.7302077
6900 5.6499354 4.8714257 10.723511
6950 5.6881769 5.1800721 10.18134
7000 5.588834 5.0104896 10.304105
7050 4.9404045 4.8589121 9.7096741
7100 5.2208179 4.9339808 9.7737491
7150 5.4507842 5.046485 10.734783
7200 4.9737171 5.5760486 9.1627431
7250 4.5967409 4.750471 9.315832
7300 5.5147308 5.3202861 10.542679
7350 5.7730418 5.5363574 10.384376
7400 4.9879586 5.2837443 9.4485798
7450 5.1862431 4.8357842 10.017598
7500 5.4528245 5.1864957 10.941774
7550 5.4202434 5.1089468 10.128264
7600 4.8063537 4.8723653 9.0364984
7650 4.3144701 4.6148377 9.4939315
7700 4.9033831 5.5327473 9.9054613
7750 5.0693093 5.0768222 10.473081
7800 5.0591805 5.6009473 10.006225
7850 5.15269 5.468248 10.404619
7900 5.1971759 5.0615117 9.9614488
7950 4.9771238 4.886213 9.4730722
8000 4.7731123 5.1111433 9.9550597
8050 5.1655183 5.4432364 9.6649669
8100 5.4597006 5.4026039 11.631184
8150 5.3229643 5.4394219 9.9830611
8200 4.5420712 4.9359646 9.0121988
8250 4.5455108 4.3883996 10.304568
8300 5.219721 5.1571958 10.305462
8350 4.7291561 4.7391636 9.0768372
8400 5.3262934 5.8221591 11.065466
8450 4.7583026 5.2282086 10.291955
8500 4.9174536 4.5701979 10.140444
8550 4.459922 4.8293188 9.4438719
8600 4.7962584 4.5811071 9.5158666
8650 4.6097275 4.431952 9.4350505
8700 5.166554 5.2000584 11.162202
8750 5.2353596 5.1668944 10.829751
8800 5.3150111 4.9983333 9.8402224
8850 4.9571197 4.9196589 9.4880549
8900 4.902223 4.7539187 10.002425
8950 4.9531983 5.0517321 9.7838444
9000 5.4003802 4.9900303 10.550808
9050 4.9254643 5.0678701 10.24321
9100 4.9902263 4.9056928 9.0326566
9150 5.1003677 5.1555374 10.049056
9200 5.2358131 5.5834504 10.354698
9250 5.5781649 5.1188429 10.361369
9300 5.2100192 5.0737267 10.074694
9350 5.1462976 4.8010759 9.0279769
9400 5.0177693 5.4890092 10.03612
9450 5.2507957 5.541141 10.639854
9500 5.836784 4.9498236 10.288015
9550 5.4698183 5.8761209 10.979924
9600 5.0534023 5.0043428 10.436057
9650 4.3619773 4.5413125 9.047513
9700 4.3777508 4.7902251 8.9501908
9750 4.6851974 4.3152085 8.825764
9800 5.7312665 4.850913 10.247637
9850 6.2290614 5.5480801 10.934907
9900 6.0316892 6.1098926 11.562223
9950 5.6370814 5.3933342 11.148805
10000 4.6429923 5.0853156 9.4267693
Loop time of 3.06414 on 4 procs for 10000 steps with 500 atoms
Performance: 1409858.531 tau/day, 3263.561 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.27954 | 0.30916 | 0.3866 | 8.1 | 10.09
Neigh | 1.0657 | 1.129 | 1.2853 | 8.5 | 36.85
Comm | 0.56334 | 0.80526 | 0.89816 | 15.6 | 26.28
Output | 0.0032749 | 0.0041527 | 0.006541 | 2.1 | 0.14
Modify | 0.6522 | 0.67016 | 0.69843 | 2.1 | 21.87
Other | | 0.1464 | | | 4.78
Nlocal: 125 ave 130 max 122 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 459.75 ave 470 max 448 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 837 ave 867 max 811 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3348
Ave neighs/atom = 6.696
Neighbor list builds = 4589
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:03
c4science · Help