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lammps/examples/USER/uef/nvt_uniaxial/log.30Jul16.npt_uniaxial.g++.4
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log.30Jul16.npt_uniaxial.g++.4
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LAMMPS (30 Jul 2016)
# uniaxial NVT 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)
fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
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 10.369902 10.999889 6.5437384
100 12.411384 13.145871 7.8892802
150 12.88182 12.114068 7.5155182
200 10.375571 10.979773 6.5624056
250 10.158901 10.251273 5.4525068
300 10.011314 9.8371382 5.4031393
350 9.4890008 9.7992108 5.054963
400 9.1715116 9.2647886 4.9600208
450 9.8495961 9.3353483 4.986786
500 9.5903809 8.576173 4.8252116
550 8.8057509 9.7152078 4.9089022
600 8.9743682 10.031277 4.8924072
650 10.233852 9.3059527 5.1977058
700 9.2361906 9.6439971 5.0923762
750 10.449751 9.5911465 5.2548714
800 9.8366858 9.9873885 4.9456956
850 10.266351 9.9620134 5.0602713
900 9.6325811 9.3910947 5.1466627
950 9.1911905 9.1518997 4.8275335
1000 9.2871725 9.8508561 5.2674079
1050 9.7052018 10.291782 5.1603606
1100 9.942582 10.361849 5.5520591
1150 10.37757 10.265893 5.5997259
1200 9.6367107 10.354442 5.4138733
1250 9.2075329 9.1705 4.9806587
1300 9.7125232 8.724748 4.852827
1350 10.146185 9.8320894 4.8958299
1400 9.1958247 9.7053023 5.2334931
1450 9.4656613 8.9011194 4.7069541
1500 9.0964228 9.8379154 4.8889701
1550 10.074953 9.8121208 5.1614034
1600 10.14322 9.7113028 5.0901612
1650 9.9377801 9.8831912 5.2226793
1700 9.4144883 8.5248477 4.9447402
1750 9.0729219 9.612432 5.1999941
1800 10.067363 9.8211216 5.1464764
1850 9.3044429 8.9752352 5.0515339
1900 9.4123739 9.1810527 5.3356061
1950 9.3009721 10.013851 4.9527398
2000 9.7741829 10.11286 5.3818321
2050 9.6991106 9.7815812 5.1979016
2100 9.2977435 9.4310005 5.0893893
2150 10.325992 10.388415 4.9253076
2200 10.193251 10.389764 5.4164579
2250 9.9386988 9.63934 5.1685251
2300 9.3128664 10.496199 5.423297
2350 8.692096 9.761347 5.1356802
2400 9.4532892 9.2946894 5.3127538
2450 9.026436 8.8042728 4.9305279
2500 8.9458518 9.6338731 5.1530972
2550 8.9457961 9.7730997 5.1588
2600 9.4313048 9.0489105 4.9937356
2650 9.1625701 10.03039 4.9384831
2700 10.135274 9.9106295 5.1582637
2750 9.7419819 9.7329998 5.4813308
2800 9.6793568 10.137218 4.9126985
2850 9.8286116 9.8283148 5.2372177
2900 9.2766894 9.5302835 5.1206658
2950 9.6537203 9.8713609 5.2640351
3000 9.704446 10.360629 5.2470236
3050 9.289114 10.210593 4.9955164
3100 9.5854695 9.0377602 5.0387963
3150 9.4489179 9.0145734 4.9089788
3200 8.9221328 8.8805863 4.7910012
3250 8.9268792 8.6855592 4.7798689
3300 9.5280088 9.6859376 5.1021255
3350 9.7469167 9.7039449 5.3654161
3400 10.163823 10.247303 5.3206912
3450 10.328168 9.2596091 5.3903402
3500 10.280033 10.087996 5.3980267
3550 9.5278822 10.057563 4.9949376
3600 9.3705739 9.9639827 5.1315405
3650 10.003355 9.0323131 5.288539
3700 9.5814093 9.742063 4.9937322
3750 9.1121545 9.9600773 5.2621763
3800 8.4753486 9.2930472 4.8939508
3850 9.309286 9.0227214 4.9323125
3900 9.0283302 10.048011 5.0801404
3950 10.193343 10.279252 5.4390015
4000 9.5170246 9.8575174 5.3284718
4050 9.0306235 9.4210217 4.7042159
4100 9.7801264 10.267131 4.8946632
4150 10.161985 10.327002 5.3719225
4200 10.242291 9.5148633 5.2938589
4250 9.67955 10.025696 5.517063
4300 9.0818798 9.655456 5.0976568
4350 9.3181275 8.8534154 4.9252792
4400 9.4111133 8.9481402 4.8338338
4450 10.219905 10.0317 5.3278766
4500 9.9718967 9.9808168 5.2294123
4550 9.7194794 9.7613441 5.3369724
4600 9.4826038 9.5426517 5.1951956
4650 9.5794203 8.4729044 4.9375856
4700 9.6409231 10.059765 4.9659309
4750 9.0853564 9.6062246 5.1560466
4800 9.5805015 10.26319 5.1395845
4850 8.8662041 9.4757304 5.1729905
4900 9.6230855 10.239009 5.1382048
4950 10.401327 9.5494971 5.2688637
5000 10.433047 9.9017863 5.4626886
5050 10.318188 9.2998964 5.4707543
5100 9.6958274 9.206341 5.0269859
5150 9.5477552 10.099142 5.3760873
5200 9.4904189 9.4403777 5.1638292
5250 9.8421539 8.7828543 4.8612713
5300 9.7354196 9.357113 4.9059656
5350 9.9183987 9.4337973 5.2986167
5400 10.045743 9.8399757 5.0930923
5450 9.6414177 10.169944 5.3868716
5500 10.035214 9.5316451 4.912222
5550 9.16334 9.3853532 5.2319683
5600 9.5075535 9.2548959 5.4425531
5650 9.3854437 9.0700172 4.9845383
5700 9.1868937 9.3061525 4.9155762
5750 9.4785528 9.8271693 4.9974045
5800 9.7809419 10.070618 5.3699816
5850 10.791132 10.572676 5.3816834
5900 10.091884 10.036391 5.7604455
5950 9.4492785 8.9938163 4.9812227
6000 9.2296463 10.334517 5.6374553
6050 9.9339781 9.1097471 4.6847041
6100 10.369857 9.261491 5.3354256
6150 9.9444024 9.5330721 5.2413981
6200 9.1507255 9.2108005 4.7010871
6250 9.6093995 9.2275894 4.8659261
6300 9.0300283 9.149341 4.9305141
6350 9.6718904 9.5721387 4.9560051
6400 9.615362 10.030978 4.8786582
6450 10.343763 10.184481 5.2027613
6500 9.3452563 9.7249417 5.2318842
6550 9.9489414 10.373436 4.9258407
6600 10.083741 10.87974 5.3665699
6650 9.431476 9.7944015 5.4214407
6700 9.3430129 10.032417 4.8538936
6750 10.253341 9.5667637 5.3838115
6800 8.9695591 9.888476 4.7973343
6850 9.6952765 9.3339082 4.8432603
6900 9.1038139 9.6295207 4.8572214
6950 9.5374663 9.0498856 5.2316356
7000 8.6844415 9.1416318 4.9513449
7050 9.6271147 8.8341922 5.135948
7100 9.3889214 9.6771129 5.1106028
7150 9.4697432 9.9959141 4.8762717
7200 9.9545962 9.5556848 5.2760968
7250 10.153728 10.396722 5.4066282
7300 9.5633599 9.8262997 5.5238788
7350 10.476059 9.8526241 4.9928222
7400 9.5848947 9.389115 5.1177333
7450 9.3917853 9.8395056 5.5201002
7500 9.2406374 9.4598141 4.9336365
7550 9.1325284 9.0585 5.007436
7600 9.5045307 9.5164648 4.8310378
7650 9.5165952 9.5154581 5.3199138
7700 9.1167042 9.3283907 4.9548988
7750 9.5408306 10.191558 5.1889476
7800 9.2362359 9.5066276 5.4139251
7850 9.9533215 9.3418618 5.0073354
7900 9.063471 9.2389687 5.1529568
7950 9.6887619 9.3363144 5.0264365
8000 10.244559 10.352116 5.3898068
8050 10.522656 9.7844249 5.648648
8100 10.456047 10.108097 5.234203
8150 9.0497599 10.3333 5.5526068
8200 9.1341912 9.7046196 4.7491692
8250 9.3297032 9.2513325 4.9471519
8300 9.9385635 9.8432553 4.9102209
8350 9.506086 9.3628428 5.4489526
8400 9.7575572 9.6628477 4.7835143
8450 9.4234184 9.6901535 5.2506704
8500 9.1019018 9.4713605 4.9996292
8550 8.9668254 9.2297952 4.9015639
8600 10.000082 9.852912 5.1235791
8650 9.6677771 9.8825377 5.0888713
8700 9.5220305 9.6140025 5.2621374
8750 9.769165 9.1639605 4.942283
8800 10.214712 9.0544214 5.0977658
8850 10.050644 8.9450446 4.876467
8900 9.7066878 9.8028705 5.1098917
8950 9.8322209 9.5247394 5.1258681
9000 10.116755 9.9220422 5.2801505
9050 9.671068 9.448618 5.1789641
9100 8.6872235 9.8346401 4.8940421
9150 9.8181714 9.652061 4.9136383
9200 9.5400873 9.9027439 5.3147415
9250 9.2344784 9.9272383 5.397571
9300 9.0207063 9.2498921 5.0643988
9350 10.648665 9.0509298 5.0354353
9400 9.7266263 9.5319347 5.4323366
9450 9.5044169 9.7968623 5.2079039
9500 9.0459316 9.6916313 5.1584987
9550 9.1265901 10.045493 4.9476229
9600 9.896449 9.509792 5.5305989
9650 9.2957435 9.4288068 5.1885785
9700 9.6000499 8.7187335 5.0900953
9750 9.5997652 9.4810899 4.8707106
9800 9.2198937 9.7067006 5.4461186
9850 9.8794169 10.051937 5.0361319
9900 9.9783069 9.9785092 5.2066807
9950 9.0880268 9.5659803 5.3678011
10000 9.6972182 9.9076171 5.1538951
Loop time of 2.23728 on 4 procs for 10000 steps with 500 atoms
Performance: 1930919.704 tau/day, 4469.722 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.26111 | 0.26444 | 0.26854 | 0.5 | 11.82
Neigh | 1.0268 | 1.037 | 1.0467 | 0.7 | 46.35
Comm | 0.5321 | 0.55022 | 0.56515 | 1.6 | 24.59
Output | 0.003746 | 0.0045477 | 0.006809 | 1.9 | 0.20
Modify | 0.26509 | 0.26827 | 0.27182 | 0.5 | 11.99
Other | | 0.1128 | | | 5.04
Nlocal: 125 ave 128 max 123 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 468.25 ave 470 max 467 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 869.75 ave 895 max 843 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 3479
Ave neighs/atom = 6.958
Neighbor list builds = 4555
Dangerous builds = 0
Total wall time: 0:00:02
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