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lammps/examples/USER/uef/npt_biaxial/log.30Jul16.npt_biaxial.g++.1
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log.30Jul16.npt_biaxial.g++.1
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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 1 by 1 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 = 2.40217 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 4.6498962 4.7111912 9.8453523
950 4.4811641 5.170132 9.421765
1000 4.7501483 4.2420772 9.3510803
1050 4.5973379 5.2046799 9.8632975
1100 4.7879562 4.9051316 9.8658626
1150 5.0528771 5.5048545 10.110913
1200 4.9926563 5.2482081 9.9610863
1250 4.8476232 4.8498859 9.5752989
1300 5.2932038 5.0594534 10.869545
1350 5.4720421 5.0830442 10.69386
1400 4.8175566 4.9863651 10.041898
1450 4.6307145 4.5615459 9.231299
1500 5.0296259 4.5433558 8.7180513
1550 4.8708444 5.1601014 10.256791
1600 5.5098593 5.316773 10.224386
1650 5.5055907 5.0516814 10.272037
1700 4.6965552 5.2436628 9.8272905
1750 5.0212307 4.740601 8.9738802
1800 4.7756351 5.199734 9.9929449
1850 4.7107092 5.177203 10.580427
1900 5.0935608 4.5286844 9.3036832
1950 4.8035855 4.894359 9.4423987
2000 4.5643937 4.7480477 9.4384251
2050 4.9314701 4.990414 10.151815
2100 5.9828824 5.8188026 12.262691
2150 5.5337303 5.4598468 10.136112
2200 4.892172 4.8699674 9.1629905
2250 4.5680591 4.5740533 9.5633545
2300 5.0023535 4.3948659 8.9645774
2350 5.2533056 4.9803884 10.255653
2400 5.3330196 5.3888322 10.021617
2450 5.2095527 4.8765336 10.135381
2500 5.221153 5.2974568 10.2493
2550 5.385331 5.0801192 10.490479
2600 5.3274988 5.0253548 10.147587
2650 4.718677 5.2710337 9.7549521
2700 4.5811521 4.6083971 8.1923164
2750 4.4743752 4.3319737 8.8690805
2800 5.0215013 5.2262961 9.8627954
2850 6.1005107 5.5994942 11.170661
2900 5.9673524 5.362124 10.401699
2950 5.5400849 5.7523993 10.292536
3000 4.9202636 5.1210431 10.125839
3050 4.5286487 5.3586164 9.8634322
3100 4.5719961 5.1615414 9.8027972
3150 5.4091919 4.8581943 9.96938
3200 5.522125 5.3564838 9.7638407
3250 4.9019062 5.2514758 9.2993079
3300 5.2375918 5.1439012 9.4313575
3350 4.750235 4.8692016 10.54193
3400 5.5793211 5.4184157 11.021389
3450 4.9022614 5.3166498 9.4629659
3500 4.6348617 4.4650979 9.0665548
3550 4.7922405 4.8961269 10.255446
3600 4.8914457 5.1158894 9.4736084
3650 5.062771 4.6725475 10.263484
3700 5.4842823 5.7793971 10.342915
3750 5.3136012 5.063065 10.398307
3800 4.9372149 4.9270414 9.5304748
3850 5.2144752 5.1716455 9.7575725
3900 5.0892665 5.1697057 9.918052
3950 5.1124507 5.354702 9.791366
4000 5.1255084 5.1143653 10.913101
4050 5.1891698 4.9913681 9.6871728
4100 4.7663368 4.2435014 8.3815668
4150 4.8060033 4.3415868 9.6553386
4200 4.8548303 4.8006768 9.5995801
4250 5.0976366 5.2683175 10.386444
4300 5.8921937 5.5134696 10.788143
4350 5.8323871 5.5255869 11.199128
4400 5.2464655 5.0005905 10.311055
4450 4.9264849 5.2499854 10.26702
4500 4.4431895 4.536981 8.7489096
4550 4.5180914 4.2080277 8.6525529
4600 5.1782188 5.1224059 10.683341
4650 5.4156233 4.8714464 10.473939
4700 5.3107669 5.224614 10.569391
4750 4.9538022 5.2509475 10.288918
4800 4.6976945 4.8107142 9.8299772
4850 5.1227936 5.0737571 10.440452
4900 4.7580514 4.6375995 9.1971008
4950 5.0647601 4.6470735 9.583131
5000 5.196231 5.7531491 10.409807
5050 5.6691323 5.7163652 12.335701
5100 5.3603738 5.4887106 10.961712
5150 4.455028 4.6494465 9.8096968
5200 4.7596912 4.4804896 9.3762885
5250 5.3144927 5.0113772 9.553101
5300 5.3445266 4.8262035 9.1220802
5350 5.1540657 5.5982676 10.765178
5400 5.1773418 5.2684381 10.452351
5450 4.8946859 5.3283747 9.8015564
5500 5.2009608 4.7183522 9.4558009
5550 5.4158589 5.5005458 10.539505
5600 4.7196831 5.4181991 9.6439249
5650 4.8333571 4.8601728 8.9350189
5700 5.4395698 4.9730096 10.669681
5750 5.2947443 5.6973259 10.020539
5800 5.4391993 5.5255143 10.264969
5850 4.9921388 5.2643827 10.217028
5900 5.0048643 4.7952641 8.9718929
5950 5.1843818 4.5987295 9.6858944
6000 5.0343993 4.946933 9.7436708
6050 4.6202714 5.3502658 10.752915
6100 5.6914422 5.3621964 10.281827
6150 5.1928763 5.9652686 10.923881
6200 5.0030409 5.2013891 10.056308
6250 4.9699876 5.2363753 9.9964211
6300 4.9129606 4.4558458 9.0419952
6350 4.6623958 4.4078264 8.528649
6400 4.9811441 5.1183207 10.261751
6450 5.3644017 5.5153937 10.401295
6500 5.6674981 5.7427566 11.928777
6550 5.1622364 5.3212928 10.067198
6600 4.5954278 5.1645397 10.16724
6650 4.9192712 5.0413326 9.95656
6700 4.6179845 4.5656214 9.3798952
6750 4.7287495 4.5071148 8.7890116
6800 4.8600442 4.8083512 10.245595
6850 5.0515531 5.1609272 10.553855
6900 5.1159742 5.1359869 10.594699
6950 4.8908884 5.0592418 9.5698704
7000 4.7654136 4.7530776 8.9439321
7050 4.779293 4.7534957 9.7244349
7100 5.2265831 5.6869073 10.32717
7150 5.4019177 5.15174 10.457567
7200 4.9817102 5.0596098 10.337574
7250 5.1836654 5.6065238 10.723108
7300 4.2916569 4.457143 8.5419099
7350 4.3906104 4.5439294 9.0805415
7400 4.998572 5.3386063 10.491418
7450 5.1109022 5.0506801 10.636116
7500 5.0248381 5.019932 10.217023
7550 5.0109265 5.1438717 9.9032426
7600 4.6628614 4.6204146 8.9459669
7650 4.8930717 5.0650009 10.049331
7700 4.9373454 5.6265835 10.210644
7750 5.5001067 5.3133253 10.667995
7800 5.0816102 5.0125753 10.591986
7850 4.9638046 5.1969015 9.9728333
7900 4.8438207 4.9217213 8.9978809
7950 4.7318805 4.6248537 8.6806596
8000 5.2808543 5.2892613 10.932535
8050 5.9609722 5.87087 10.47602
8100 5.2190231 5.6693244 11.244536
8150 5.3481127 5.2849903 10.222845
8200 4.7833053 4.7404657 9.2034474
8250 4.5461994 4.510467 10.294452
8300 4.6025175 4.8332817 8.7967546
8350 5.0389897 5.6642908 10.243402
8400 4.8414338 4.8925143 9.3653631
8450 5.5087429 4.7830361 10.831666
8500 5.2678146 5.1697789 9.9105782
8550 5.1211843 4.9097801 9.4165956
8600 5.8239149 5.0821022 10.803261
8650 5.3620154 5.5831747 11.16202
8700 5.1625813 4.8791404 10.537681
8750 4.5622461 5.0157549 10.013227
8800 4.4051517 5.0224553 9.6364273
8850 4.1711629 4.635617 8.5470244
8900 4.7049907 5.2458435 10.100728
8950 4.8568883 5.2360772 9.2306469
9000 5.0091899 5.2203574 10.718541
9050 5.1037824 4.9022451 10.24271
9100 5.0789015 4.9331454 9.173614
9150 5.3865455 5.3427553 11.40199
9200 5.5089482 5.9423232 10.976063
9250 5.1353552 5.0650262 10.040607
9300 4.6761948 4.9155175 9.6413722
9350 4.4780834 4.3934708 8.7049819
9400 4.2561799 4.7906324 9.046134
9450 5.6162819 5.2881846 9.9040868
9500 5.7554547 5.6111262 10.23849
9550 5.4230462 5.5656045 10.908006
9600 5.5045685 4.9818892 9.8929535
9650 5.0541481 5.0183351 9.5226021
9700 4.9712829 5.2395398 9.9996693
9750 5.0960017 5.4419775 10.914719
9800 5.0790688 5.6378474 10.00789
9850 4.9661747 5.114502 9.4585052
9900 5.0133498 4.7456254 9.4572653
9950 5.3318846 4.6643122 10.096292
10000 5.2227687 4.8924305 9.5894615
Loop time of 4.42114 on 1 procs for 10000 steps with 500 atoms
Performance: 977122.661 tau/day, 2261.858 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.72321 | 0.72321 | 0.72321 | 0.0 | 16.36
Neigh | 2.6161 | 2.6161 | 2.6161 | 0.0 | 59.17
Comm | 0.30217 | 0.30217 | 0.30217 | 0.0 | 6.83
Output | 0.0034378 | 0.0034378 | 0.0034378 | 0.0 | 0.08
Modify | 0.67004 | 0.67004 | 0.67004 | 0.0 | 15.16
Other | | 0.1062 | | | 2.40
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 905 ave 905 max 905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3340 ave 3340 max 3340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3340
Ave neighs/atom = 6.68
Neighbor list builds = 4580
Dangerous builds = 0
Total wall time: 0:00:04
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