LAMMPS (30 Jul 2016)
# 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 ...
1 neighbor list requests
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
Memory usage per processor = 2.38201 Mbytes
Step 1_press[ 1_press[ 1_press[
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 9.8453525
950 4.4811637 5.170132 9.4217644
1000 4.7501491 4.2420769 9.3510789
1050 4.5973375 5.2046786 9.8633021
1100 4.7879517 4.905134 9.8658575
1150 5.0528775 5.5048673 10.110907
1200 4.9926837 5.2482072 9.961051
1250 4.8475661 4.8499052 9.5753719
1300 5.2929874 5.0593404 10.869345
1350 5.4722108 5.083063 10.693408
1400 4.816304 4.9851244 10.041255
1450 4.6280905 4.5646059 9.2298768
1500 5.01985 4.5471327 8.721625
1550 4.8741077 5.1549887 10.256565
1600 5.4916921 5.3197646 10.281538
1650 5.4772243 5.1837045 9.9982297
1700 4.9419503 5.2869766 9.5825456
1750 5.0000465 4.6358961 8.8873809
1800 5.0008968 4.9755404 10.274347
1850 5.3911106 5.0602442 10.252838
1900 5.6306791 5.5982927 11.287727
1950 5.0117663 4.9037147 9.9079668
2000 4.9080829 4.8206128 9.2645313
2050 4.7794302 4.5942332 9.22621
2100 5.1197536 4.884078 9.9557557
2150 5.5674448 4.9602998 10.825168
2200 5.9993278 5.484917 11.201052
2250 5.619781 5.2475017 10.382149
2300 4.7213112 4.5460993 10.254176
2350 4.4310098 4.6363048 8.2696199
2400 4.2798177 4.1485611 8.2037599
2450 5.0414399 5.2572888 10.126969
2500 5.2807077 5.4633007 10.424033
2550 5.4538601 5.3268172 10.06153
2600 4.9750473 5.2268468 10.433373
2650 4.8397032 5.2258654 9.8686538
2700 4.8943282 4.7637421 9.8715146
2750 4.8870682 4.7334316 9.2096451
2800 4.7611053 4.9820018 9.0797655
2850 4.826047 5.2478652 10.549013
2900 5.5999506 5.0160442 9.6169413
2950 5.6210454 5.1519961 10.23173
3000 5.2132243 5.1449194 9.9778889
3050 5.651798 5.5919186 10.772823
3100 4.8453492 4.6559497 9.175617
3150 4.359467 4.9901271 8.512659
3200 4.5724772 4.8788065 9.2580198
3250 5.3195893 5.6518901 10.562311
3300 5.4571458 5.9778537 11.804991
3350 5.1322763 5.280149 10.894715
3400 4.9393514 4.9051844 9.3048468
3450 4.6741698 4.6317669 9.4965959
3500 4.8634066 4.9618835 8.926419
3550 4.7096981 4.4196734 9.5607265
3600 5.1871839 5.3427606 9.9467134
3650 5.7619975 5.2486309 10.359674
3700 5.2563068 5.4591612 10.360825
3750 5.2492743 5.4861677 9.7648858
3800 5.0335744 5.2240642 9.6668438
3850 5.1003253 5.0865548 11.111281
3900 5.2978019 5.2126205 10.581896
3950 5.0067291 5.2645911 10.750446
4000 4.6513682 4.7407991 9.3959165
4050 4.1903728 4.4021987 8.8451881
4100 5.0089655 4.4961608 9.7363416
4150 5.1557684 5.6110293 10.804015
4200 5.2607824 5.3663361 10.663617
4250 5.0134036 5.1164765 9.3320261
4300 4.2919496 4.6118896 9.2176556
4350 4.9118467 4.9766595 9.8989104
4400 5.7694762 5.2410849 10.660891
4450 5.3793656 5.4714178 10.784611
4500 5.187077 5.0952514 9.6404449
4550 4.9522826 4.5959954 10.30975
4600 4.9512246 5.0305627 10.295169
4650 5.8017637 5.3485687 10.411051
4700 5.2499784 4.8217382 10.077816
4750 4.9961796 4.9148313 9.4660475
4800 4.8958835 4.6546838 9.1730325
4850 4.7408482 5.1862514 9.9399226
4900 4.999383 4.9513486 9.5506941
4950 5.0375134 4.63474 10.325618
5000 5.0274884 5.391675 9.592851
5050 5.3817822 5.5141892 11.43286
5100 5.533224 5.1489534 10.56325
5150 4.4884587 4.8979144 9.7439562
5200 4.7352575 4.2854079 8.8328248
5250 4.6347427 4.7579757 9.5316726
5300 4.9765192 5.1378784 9.7376039
5350 5.1899675 4.9469798 10.699202
5400 5.0178189 5.47536 9.707559
5450 4.9537295 5.1651951 9.7430567
5500 4.8448459 4.6800231 9.297621
5550 5.1703386 4.865903 10.090954
5600 5.6293349 5.4332687 10.047955
5650 5.2729245 6.180173 10.259202
5700 5.1034054 5.2082315 10.031079
5750 5.0982009 5.0158875 10.3517
5800 4.8139573 4.8454398 10.001093
5850 5.3237843 4.9860148 10.493724
5900 4.421652 4.7147453 10.30137
5950 5.3475173 4.8489279 9.7495241
6000 5.013939 4.796874 9.7433063
6050 5.1111778 5.2773346 10.245638
6100 5.1484609 5.2230939 9.9800589
6150 5.0101213 5.0702323 9.7021038
6200 4.5881964 5.2635287 9.3903355
6250 5.5340791 5.5956851 10.809705
6300 5.3121762 5.3679934 9.4683653
6350 5.072589 5.0111289 10.494452
6400 5.3134876 5.3779245 11.439347
6450 4.9930408 5.3215491 10.287925
6500 4.6925854 4.4527123 9.3141266
6550 4.5127115 4.5276223 9.2970101
6600 4.6857945 5.0039986 9.8782575
6650 5.4210348 4.6775837 10.404812
6700 5.416291 5.1705872 10.935776
6750 5.2396825 5.0306589 10.14922
6800 5.3579349 4.9442072 10.510841
6850 4.8287972 4.4930847 9.4697502
6900 4.9688784 4.5977364 10.004321
6950 4.7853293 4.5578984 9.0727469
7000 5.0589506 4.9662362 11.04237
7050 5.2657677 5.3989373 10.712811
7100 5.5373555 5.6700228 10.099215
7150 4.7085526 4.4207863 9.417028
7200 4.7480934 4.8575585 9.970864
7250 5.2732588 5.211703 9.8573725
7300 5.0152654 5.5514349 11.104278
7350 4.9255785 5.3533123 10.69476
7400 5.1041241 5.0597338 9.5918592
7450 4.7333067 4.584844 10.820426
7500 4.9157751 5.0274623 10.706391
7550 4.8231717 5.2251684 9.7721097
7600 4.5115685 4.6809903 9.1230191
7650 4.76928 5.0869557 9.2881957
7700 5.1014383 5.4733369 9.9024386
7750 5.7812792 5.6404429 10.895814
7800 5.451651 5.4137204 10.471661
7850 4.7982757 5.2043999 10.046712
7900 4.4490306 4.546108 8.3934233
7950 4.3147055 4.489834 8.8833017
8000 5.0558378 5.1022203 11.21385
8050 6.0715673 5.9289687 12.007167
8100 5.4463621 5.8686057 9.7475724
8150 4.6295786 4.5658519 8.9353979
8200 4.4109788 4.4122705 8.8574801
8250 4.9903375 5.2807872 10.024069
8300 5.2930602 5.7480682 10.33242
8350 5.6166755 5.3279586 10.761278
8400 5.2344331 5.3991078 10.261601
8450 4.9395736 4.8421048 10.544976
8500 4.8692729 4.4538669 10.38133
8550 4.7746965 4.5959252 10.413873
8600 4.4344376 4.9176179 9.0368016
8650 5.0230802 4.7795825 8.5121429
8700 4.9279145 4.8844196 10.145405
8750 5.343116 5.7462499 11.191805
8800 5.4073851 5.1952022 9.6534892
8850 5.6085471 5.1332845 10.28282
8900 4.9077946 5.1446696 9.236557
8950 4.9416647 5.2071136 10.106251
9000 5.4201564 5.3733264 11.081109
9050 5.9648951 5.5501112 12.621681
9100 4.8947991 5.2187898 10.470022
9150 4.48197 4.1036268 8.4201904
9200 4.3946543 4.3973715 8.5340163
9250 5.3021965 5.2717867 9.2560849
9300 5.1768568 5.8272523 10.232503
9350 5.7291082 5.7641611 11.622836
9400 5.5971415 6.0957826 11.948662
9450 4.6317008 4.8550521 9.7699372
9500 4.3364192 4.4197985 8.8085022
9550 4.4961662 4.5930997 9.6064493
9600 4.901858 5.3789866 10.044551
9650 5.2916208 4.9071387 9.9083075
9700 4.8995154 4.78658 9.3871144
9750 5.5045136 5.3070515 10.969147
9800 5.2729372 6.0714054 11.027892
9850 4.8794625 5.2788176 10.100819
9900 4.6173961 4.6918339 9.2090718
9950 4.7478539 4.6911854 8.6831286
10000 4.9331146 5.3771408 11.489778
Loop time of 2.62782 on 4 procs for 10000 steps with 500 atoms
Performance: 1643945.149 tau/day, 3805.429 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.29968 | 0.30667 | 0.31341 | 1.2 | 11.67
Neigh | 1.0173 | 1.0395 | 1.0668 | 2.1 | 39.56
Comm | 0.55804 | 0.59161 | 0.62132 | 3.5 | 22.51
Output | 0.0028653 | 0.0035743 | 0.0056112 | 2.0 | 0.14
Modify | 0.5692 | 0.5732 | 0.57625 | 0.4 | 21.81
Other | | 0.1132 | | | 4.31
Nlocal: 125 ave 130 max 121 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost: 452.25 ave 455 max 449 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 837 ave 882 max 804 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 3348
Ave neighs/atom = 6.696
Neighbor list builds = 4598
Dangerous builds = 0
Total wall time: 0:00:02