forked from lijiext/lammps
rework npt/cauchy example to use bundled potential, run shorter and move to proper folder
This commit is contained in:
Axel Kohlmeyer
parent
0d6ec02d5a
commit
ebdc4b1ce3
File diff suppressed because it is too large
Load Diff
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@ -1,423 +0,0 @@
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LAMMPS (10 Oct 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
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using 1 OpenMP thread(s) per MPI task
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Lattice spacing in x,y,z = 4.05 4.05 4.05
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Created triclinic box = (0 0 0) to (20.25 20.25 20.25) with tilt (0 0 0)
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1 by 2 by 2 MPI processor grid
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Created 500 atoms
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Time spent = 0.000171185 secs
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Using the Cauchystat with alpha=0.001000
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this is NOT a continuation run
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Neighbor list info ...
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.28721
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ghost atom cutoff = 8.28721
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binsize = 4.1436, bins = 5 5 5
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair eam/alloy, perpetual
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attributes: half, newton on
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pair build: half/bin/newton/tri
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stencil: half/bin/3d/newton/tri
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bin: standard
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(2) compute cna/atom, occasional
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 4.042 | 4.042 | 4.042 Mbytes
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Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
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0 1200 9910.0291 9727.8106 10230.548 -95.522112 -392.08609 281.55978
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100 576.13878 5720.9686 5245.4513 7385.2198 -553.03498 -526.70419 -41.9098
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200 590.53107 12893.798 12845.582 15227.377 -715.67791 -52.604714 829.44275
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300 577.07017 3571.858 7294.5969 7811.2815 -1826.54 178.80735 727.77688
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400 596.08415 1147.9508 3646.3708 2153.7823 329.80378 -664.26426 -645.85299
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500 602.20518 9043.9412 7366.1896 6591.2625 814.42268 489.43501 -264.07425
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600 602.69896 11320.806 7476.257 7482.674 -455.18702 -1344.9387 -1384.9054
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700 587.7357 2240.4428 4937.6474 5539.3547 569.93827 1269.0727 988.47464
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800 588.8299 -1489.6524 2751.723 -651.73268 -529.16056 374.50893 20.881243
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900 619.6484 3938.2649 2880.4482 4935.8563 -1707.1719 412.33025 -49.011648
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1000 567.4014 5513.807 7410.0443 8316.2298 501.7442 -522.32362 -723.65236
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1100 595.93917 9083.0717 3844.8693 6800.8722 -1169.9673 460.21817 -171.75571
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1200 617.16171 1181.0915 3051.3076 -437.48641 212.53825 -208.05152 -538.15123
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1300 613.95576 -133.20921 -1028.2642 -3114.1901 495.94849 1172.475 -1205.6591
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1400 632.64444 2468.0323 -261.42534 3985.2697 -130.06254 -746.71971 986.55748
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1500 628.3337 5218.2051 7622.065 7736.7924 147.46789 83.248917 1779.7363
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1600 605.71114 3213.5989 4737.2435 3177.8399 -204.4364 -1109.4013 -250.49512
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1700 660.2477 1244.556 -832.1714 5409.0444 -80.439906 666.11745 -919.17291
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1800 621.20352 -1573.5561 -51.39074 -2038.9436 2231.1568 -595.16622 -1156.5974
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1900 626.88276 -2210.8734 -1473.8422 -3654.8854 -1150.0207 627.03816 1026.3085
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2000 613.36527 1591.5022 1165.2617 3028.1233 248.68038 115.80722 307.59017
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2100 585.86238 3638.296 5073.129 5502.9039 270.01577 -331.98557 946.29762
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2200 632.405 2529.4405 2681.1488 4871.1746 -356.5929 772.56657 -976.45736
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2300 604.62644 -1216.9384 -1375.7157 3538.3338 605.69011 1711.6345 541.78125
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2400 624.73759 -2296.2465 -3186.4886 -926.49016 56.799238 -838.7075 480.03305
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2500 622.39938 247.64018 744.54994 -1175.5935 1356.993 1033.0062 200.9077
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2600 590.00151 5926.0895 -604.30146 -3048.573 190.30144 641.6277 -265.10296
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2700 597.48606 899.61631 2395.3374 -292.78181 369.72344 -546.00001 164.3526
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2800 608.95613 -3574.1924 1768.9894 5911.3472 992.52202 -536.42973 401.72749
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2900 574.97928 1663.6368 -1440.0171 1479.8573 479.09428 -362.93927 -1133.0555
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3000 596.4829 2271.0762 -3558.4456 1083.353 -625.91402 520.90334 -45.624054
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3100 585.66851 -495.95595 1573.7649 555.5827 112.02374 -33.749083 1430.5774
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3200 602.92375 -233.44494 2859.7976 -1087.6392 -70.47506 -661.5696 -840.87397
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3300 595.50352 3532.8145 -2067.097 -968.86326 -208.45184 77.487635 604.24093
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3400 610.65628 1535.242 -194.78834 -231.56799 -118.16903 178.01233 8.326281
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3500 602.87393 604.93834 498.78692 -3402.9026 468.46121 1498.0019 -364.95438
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3600 591.66284 -2002.0076 -2582.511 629.25412 537.82422 1242.2373 465.12276
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3700 616.47583 -3384.6613 -443.14397 1924.4602 -574.1275 223.07348 -643.08754
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3800 609.25924 2822.8442 -3401.0616 966.90887 1407.5991 204.29164 -763.9005
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3900 576.36958 2491.1802 -217.16877 2402.8188 2061.1717 1466.679 802.88613
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4000 614.86903 1413.5131 4712.7882 256.68444 1045.3441 -757.86164 615.35249
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4100 596.40259 1479.0419 969.87297 -1625.975 395.11673 508.10636 150.82292
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4200 634.60961 1844.0586 -6437.32 -121.69159 696.35828 604.57215 -705.62367
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4300 606.18021 -895.20648 -3502.5307 -819.13995 109.66319 500.28949 -805.12968
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4400 593.59151 -1128.0014 1614.6665 -6963.9335 -511.4043 -73.591691 -619.9937
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4500 582.60969 1345.1398 1426.127 2927.6167 1909.6521 1013.0693 264.7524
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4600 613.45006 2817.0768 424.17476 4244.2253 1075.9747 618.39584 -284.35431
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4700 601.39237 5140.831 -1255.5362 5216.8121 927.68815 327.26139 11.146095
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4800 606.23113 384.31677 702.19098 -2277.7159 658.07928 -262.9499 -207.0747
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4900 614.21882 -3431.6352 -424.49054 295.37998 1008.9982 -335.91706 340.1065
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5000 572.18412 -3795.291 -2557.1549 2902.4486 -968.94309 160.10792 -2189.7092
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5100 623.89082 630.39637 -2835.1108 2511.7608 518.95159 304.644 -159.90371
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5200 624.33541 4773.0995 998.39981 -961.79302 -81.622671 -277.64285 -499.43837
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5300 629.34531 4706.9 3786.2382 5238.2867 1107.7877 -789.54504 162.76506
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5400 571.63 -1021.4337 468.23518 2144.8371 -331.01152 -579.84057 -198.35436
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5500 587.86697 -2501.1978 -4149.0389 -5499.8994 1176.9298 -30.491376 -1071.2758
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5600 618.66444 -3508.5032 -5187.2922 -6385.7494 -52.861297 -405.37511 -811.84329
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5700 617.48997 -1659.1055 -4772.4296 -5023.938 251.78536 1164.4706 -271.67431
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5800 630.88232 1463.7843 -1298.4062 3168.4266 544.08326 -391.62859 255.1569
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5900 583.38832 4105.5652 2032.768 4659.8801 -708.51627 1181.0204 -664.75312
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6000 589.29455 386.01374 4871.378 2238.033 -878.27223 -942.72136 -1810.1662
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6100 599.21568 -4531.1582 2218.5539 2396.4259 -712.60387 206.34559 375.29014
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6200 592.72944 -902.95055 -4100.3402 -1864.9535 661.65973 434.08746 841.2458
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6300 580.77258 -1716.5073 -3406.2522 -784.15213 -144.22544 -1620.27 -94.871547
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6400 591.7228 -2878.0502 6373.0057 -4320.607 463.97893 535.74961 -1207.9887
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6500 602.94779 3396.0005 2185.8451 -196.37381 159.6991 1407.6343 368.80672
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6600 556.50244 1310.6391 1002.5687 4154.0557 1154.815 -910.99659 -1117.1089
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6700 544.76574 -797.12558 1425.181 683.72733 -285.37737 1010.876 -502.56871
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6800 599.31216 -1473.6083 3954.3698 -6918.4932 -411.63143 -411.93786 241.34822
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6900 566.12176 -1815.4918 -486.30404 -1968.7899 572.29953 647.39546 42.435547
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7000 571.30125 -7370.3526 -1955.9991 -1949.2215 -233.53146 1353.8239 1160.5421
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7100 587.9605 -2032.21 811.42139 -174.42148 76.817276 43.518214 -55.470025
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7200 587.09933 2726.1569 2993.0225 1863.4013 527.72932 921.8654 541.21183
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7300 612.27859 5988.3802 4739.0664 4228.2454 150.51131 499.40962 -160.86959
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7400 598.71606 2910.0345 -904.08787 801.99371 -230.72896 1371.1024 841.39992
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7500 618.38236 -5221.8143 -241.70214 -5077.5854 606.22543 -137.21488 -28.130126
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7600 604.6589 -5345.0328 -2418.5524 -4906.7514 -320.6323 1180.1709 1152.8276
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7700 606.86368 -4826.2775 -3328.5693 -4272.3286 959.70305 -327.2001 -607.4565
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7800 625.87208 1659.3584 155.68312 -1822.7299 -519.02245 1484.5732 1325.8291
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7900 625.84193 5139.1663 5233.1046 5932.3522 -645.14021 -579.14501 456.01972
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8000 617.62116 1257.0064 3534.353 5411.9973 -110.20968 403.36986 -442.30967
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8100 584.82213 3539.4934 3879.524 -1539.2611 1506.3505 434.92291 -1079.4487
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8200 645.50439 -845.6885 -504.51024 -672.44557 -808.28448 93.617584 638.11821
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8300 623.20703 -5510.4318 -5269.6793 826.962 112.37676 178.61653 264.39931
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8400 603.70254 355.71267 -1510.4568 -3023.9202 -1644.264 415.96411 118.17403
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8500 611.2171 2401.084 -504.71697 -6200.2246 -153.93927 -1184.4069 -907.28708
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8600 583.23473 -504.22147 4271.8103 -836.74227 -177.68126 -908.49219 -751.95423
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8700 612.17523 5540.8126 -61.50399 8736.9335 595.27885 718.60872 -716.77887
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8800 580.71181 3101.2207 327.20061 1280.8378 -1411.6131 -1568.1159 -369.21789
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8900 614.13105 1270.4205 -421.91098 -1851.1426 -250.35147 147.06752 -116.31683
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9000 589.26682 -3204.2367 -1642.7912 -2502.5794 -465.30063 -530.48473 -837.30864
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9100 601.73809 -5202.3289 -3887.5772 -7031.2003 -320.41357 -606.03079 -382.09785
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9200 600.82114 -3093.0858 -1766.956 281.45612 501.03069 703.58009 -578.26493
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9300 593.55953 4881.2795 2399.6543 1148.5403 1278.6064 -945.12016 -203.66816
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9400 577.31005 5417.3641 3450.4658 972.47557 -1617.687 337.19403 187.60063
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9500 605.36885 -66.561031 0.83958684 2104.1391 -471.964 -806.89807 -365.8591
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9600 577.7181 -2079.0845 -3599.5686 -1128.3815 539.9303 -343.96327 -255.39579
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9700 568.85405 -2665.7477 667.24262 -2720.4027 -372.57451 -485.52334 556.25739
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9800 589.68454 -2611.5675 769.65422 740.94187 1077.5563 673.55855 652.27667
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9900 606.04668 2452.272 -238.77203 1205.743 -309.3651 -1198.4251 230.77461
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10000 612.87958 1630.6542 1442.713 863.07105 776.93604 584.60976 -582.35343
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Loop time of 3.61569 on 4 procs for 10000 steps with 500 atoms
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Performance: 477.916 ns/day, 0.050 hours/ns, 2765.720 timesteps/s
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96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 2.7694 | 2.7951 | 2.8194 | 1.2 | 77.31
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Neigh | 0.074689 | 0.075052 | 0.075583 | 0.1 | 2.08
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Comm | 0.32281 | 0.38608 | 0.4383 | 7.0 | 10.68
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Output | 0.0042112 | 0.0051484 | 0.0078425 | 2.2 | 0.14
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Modify | 0.28548 | 0.32571 | 0.366 | 6.9 | 9.01
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Other | | 0.02859 | | | 0.79
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Nlocal: 125 ave 130 max 115 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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Nghost: 1594.25 ave 1619 max 1582 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Neighs: 8712.75 ave 9092 max 8057 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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FullNghs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 34851
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Ave neighs/atom = 69.702
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Neighbor list builds = 192
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Dangerous builds = 0
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Using the Cauchystat with alpha=0.001000
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this is a continuation run
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Per MPI rank memory allocation (min/avg/max) = 4.058 | 4.058 | 4.058 Mbytes
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Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
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10000 612.87958 1630.6542 1442.713 863.07105 776.93604 584.60976 -582.35343
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10100 590.63792 2105.7397 407.18889 3615.707 -778.34352 64.902608 -1131.4185
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10200 599.82015 1477.345 -3256.0438 -1928.8393 -2721.9994 -603.25784 450.65393
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10300 570.44775 -2709.2309 -2856.7016 -7706.7245 -3761.6014 751.19248 538.50642
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10400 614.94213 -3938.0877 100.4614 -3338.0966 -2559.8736 456.77459 -89.650996
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10500 608.71969 1876.3667 -924.83652 -99.759016 -2532.2039 -755.84621 -1226.4238
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10600 618.21973 7785.4058 3612.8417 2879.0094 -6941.2416 432.60772 -386.32096
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10700 577.46358 1515.7214 4227.3941 2270.8419 -2957.6042 -132.48468 -422.86445
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10800 608.5477 -1488.208 2635.6047 1271.8951 -3300.4694 -871.55104 -428.03854
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10900 597.96902 -1894.5241 -218.00252 -5042.2076 -5651.5821 -1478.2615 -414.52115
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11000 603.91795 -5902.0171 -7394.4965 -5101.8069 -9222.473 947.56596 -180.04863
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11100 588.7392 -875.31615 -3093.7427 -2080.798 -3880.569 63.245218 -190.15752
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11200 642.21711 524.76616 -203.20989 -139.32701 -7850.4207 9.6225634 -731.69651
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11300 612.37523 6060.5954 3349.8568 -1492.7174 -8961.9479 -1357.9766 86.099912
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11400 652.53769 4419.9008 3863.4466 1030.8547 -6310.672 -622.21535 -1358.4633
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11500 636.55598 180.55995 -408.29151 2870.4414 -6849.2881 891.75965 -1012.5305
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11600 616.11863 -4718.155 1807.2585 -51.526425 -8488.9133 -589.3792 -267.67114
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11700 633.54357 -3780.5733 -847.50973 -1528.4906 -5335.2818 801.11434 -1001.3841
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11800 610.90433 2835.6395 -3878.3782 -3561.3055 -8520.973 -326.82184 -623.64233
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11900 631.03273 1882.3782 -1279.8364 -1890.4651 -6779.1159 -489.30728 -711.42013
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12000 614.97894 -1646.5811 1996.4295 1841.9011 -8751.4747 201.61813 1455.0798
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12100 626.07467 1378.3718 2388.5812 5886.7808 -7869.2564 323.4468 128.83163
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12200 615.18237 -447.07467 1133.7171 4511.7674 -9867.3527 -1602.6464 -64.036908
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12300 617.45485 1776.7587 212.41579 -1213.7199 -8591.5025 -66.877767 -478.75683
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12400 601.08762 -1447.3022 2044.6269 -1154.1319 -7463.9369 -1483.0648 -184.76187
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12500 586.09846 -1089.4098 1649.9242 -3847.1296 -5202.5976 -132.86066 -275.84212
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12600 593.05705 -2978.4626 -328.34295 549.36613 -10021.85 1012.1258 656.59113
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12700 622.17655 -2596.4696 1539.3849 1885.9268 -9369.6472 111.74843 -106.23352
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12800 576.09217 6719.3262 -469.03945 1586.9119 -11572.224 -413.52774 192.34415
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12900 561.46261 3234.297 838.83683 20.245498 -10234.358 -1321.5013 -117.95163
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13000 582.16457 1049.3546 3748.2172 -2814.9675 -8242.6504 -47.974851 -1.0464312
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13100 575.64543 -1686.7798 -2924.0432 670.57916 -8283.7314 -336.61707 148.21068
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13200 623.64628 -5089.4664 -5533.4331 482.73263 -8104.1361 -51.635232 941.86419
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13300 618.06183 -4279.8807 -6035.0244 -7317.482 -13517.007 1209.6409 -790.76808
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13400 582.27011 -202.86647 2394.7414 -832.06461 -10750.988 1104.8648 -814.74346
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13500 590.83019 9493.3577 756.0307 7854.358 -9300.2455 578.55349 536.17298
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13600 614.59848 2584.3475 2984.9318 3277.9091 -9452.5454 143.61019 -403.72334
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13700 619.82757 -932.19961 2412.9186 -1260.3773 -11245.796 489.9455 -165.6918
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13800 574.9001 -3488.0886 -4107.8474 -6181.7225 -6059.1787 1243.8554 -660.73241
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13900 564.8109 -3503.5363 -8566.2493 -4248.3219 -8150.3499 916.16484 667.48874
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14000 599.18774 -2254.3181 -1518.4061 -1323.6182 -9932.0018 1945.9013 -363.07726
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14100 629.54058 4149.2744 6444.8456 3122.7675 -9774.9087 70.257412 -983.32357
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14200 630.64148 5636.3595 5417.1488 3451.4304 -11251.944 732.63001 1698.3517
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14300 636.88054 6490.1485 1139.4007 1854.2365 -9329.3564 -955.22579 326.65417
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14400 608.95937 679.53975 -1505.1824 -1360.3363 -9304.1935 978.12975 -59.169424
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14500 601.23153 -8726.9266 -8328.2526 -5451.5865 -9932.2473 -134.71397 -85.634134
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14600 605.48952 -3495.0302 -4973.9138 -7344.2898 -8647.3621 -1683.4037 144.07088
|
||||
14700 618.5206 -3718.3486 -1424.544 -2937.9027 -11590.465 -466.24143 -2052.2054
|
||||
14800 616.59782 1573.1062 4233.0615 395.74859 -11489.134 -219.51579 433.70467
|
||||
14900 659.26114 5021.2518 5225.6412 6167.347 -8150.4749 -538.45633 680.72634
|
||||
15000 659.25733 3609.8095 6458.2228 7989.8189 -11192.671 100.52458 1013.6743
|
||||
15100 631.84165 97.725952 211.89405 -255.96383 -10647.53 -1501.9936 757.81726
|
||||
15200 652.80392 -4495.9435 -4888.0664 -2569.0601 -7406.2023 257.16208 -932.41288
|
||||
15300 675.35073 -4116.5275 -3778.8935 -7290.7357 -11400.851 293.65728 -1107.7338
|
||||
15400 647.57172 -1764.3426 -5117.6233 -3121.0357 -8998.0471 -1350.4874 948.95114
|
||||
15500 617.07484 -1493.4646 2515.4476 2552.9605 -9128.6045 -389.22106 -1166.351
|
||||
15600 636.50861 3200.8813 5598.2178 3776.9504 -12654.357 -472.67282 -535.11673
|
||||
15700 594.0731 4139.2978 5869.1939 4608.5816 -8660.8825 -793.3936 159.00429
|
||||
15800 609.3601 2084.9274 621.32879 1500.7841 -11679.222 1274.4954 527.27307
|
||||
15900 608.23613 -1467.2674 -5781.237 -4508.5759 -5709.0493 -118.43532 1088.8165
|
||||
16000 583.35692 -4314.4395 -1277.4884 -4541.7272 -11476.052 -180.94491 -1488.5668
|
||||
16100 602.80528 -7503.2244 -1077.6597 -2019.0774 -8079.0197 979.96691 337.49128
|
||||
16200 575.17523 48.064858 20.90471 3956.6362 -11226.444 105.64103 562.77638
|
||||
16300 562.93544 5635.2302 3983.9899 6298.8042 -8059.286 422.09141 -137.96608
|
||||
16400 625.78949 3422.1465 1941.975 1059.6869 -11356.134 -113.71934 1224.354
|
||||
16500 600.99485 484.64163 1522.1817 -1768.7325 -5258.1434 828.78727 -1289.069
|
||||
16600 586.36732 -1286.312 -2153.5895 -1279.5514 -10425.35 -1560.6553 475.39553
|
||||
16700 617.02201 -2422.3058 -1537.573 -6349.8192 -11548.985 1274.3353 -528.74896
|
||||
16800 602.2294 -911.26767 -914.33459 -2646.7866 -10589.36 -190.4123 -958.10146
|
||||
16900 567.51537 1522.7727 824.21663 545.02062 -9966.4721 -1495.5384 35.112304
|
||||
17000 608.43577 6992.611 7966.003 6093.2675 -10797.159 -54.653364 -214.77759
|
||||
17100 594.7589 4585.0662 6860.3557 4334.7767 -9592.0026 -806.53225 -691.65886
|
||||
17200 609.03174 -103.49013 -830.99725 -89.697769 -9841.7978 783.85057 -42.059977
|
||||
17300 577.5032 -6535.1979 -6894.7487 -579.13339 -11399.067 232.09278 1063.1021
|
||||
17400 592.79841 -3737.7485 -2488.0052 -4241.5011 -8586.8323 -193.46611 -945.24642
|
||||
17500 593.36065 -2114.1132 387.55666 -956.59598 -7419.1434 475.81586 98.523189
|
||||
17600 605.97259 2354.7709 -1121.2395 4589.4855 -6978.2443 -378.77761 -1142.1378
|
||||
17700 608.13402 4158.9712 -217.24423 1216.2658 -12272.663 -1382.6361 -727.71601
|
||||
17800 627.40665 765.97111 5724.3737 4232.5439 -13312.495 -420.77837 411.64338
|
||||
17900 620.26403 810.35844 2514.3486 -291.35461 -8024.9098 -668.70499 277.93765
|
||||
18000 658.06643 77.46526 -2625.1401 -4259.0104 -9696.9346 -1252.5503 1133.9307
|
||||
18100 610.8745 -5840.2706 -6322.1457 -3882.9747 -11867.74 -296.91835 276.50503
|
||||
18200 618.60469 -2283.045 -2039.3552 -2886.5205 -8313.8411 47.663907 617.70349
|
||||
18300 620.93157 -1202.7586 1588.237 2408.8614 -10518.273 152.89283 677.03984
|
||||
18400 627.13957 3048.3835 5556.1661 5811.2475 -10576.032 1215.6153 -148.99795
|
||||
18500 625.94801 4264.7309 3477.8588 2628.4906 -9153.1186 1181.1776 -1635.7628
|
||||
18600 622.64636 5262.4892 2103.5974 1428.0094 -9249.7315 -638.64365 2013.8476
|
||||
18700 584.00743 -3081.1288 -1092.8084 -614.87191 -12072.206 -3.3860818 -209.18698
|
||||
18800 603.89026 -2837.256 -2464.2004 -4104.9191 -11274.988 213.25667 -685.40543
|
||||
18900 599.75836 -6401.1562 -4614.1815 -3609.0863 -8681.2526 580.10047 -977.74629
|
||||
19000 600.59881 -2921.3236 -453.25893 1507.1078 -7325.4299 721.97437 182.06052
|
||||
19100 560.42263 4232.8755 2637.4725 3111.9129 -9542.1688 -180.76512 -305.22348
|
||||
19200 575.90822 4901.4471 2455.9989 1993.591 -11375.02 -617.85238 -987.29497
|
||||
19300 573.64172 6150.9357 3684.9187 -232.96408 -13870.829 -890.49885 479.57109
|
||||
19400 584.49511 -2878.7716 -2618.1079 -677.61644 -11600.343 3083.8754 299.48283
|
||||
19500 580.01102 -1853.4665 -1883.8079 -2506.6295 -11165.73 1213.4406 1518.2189
|
||||
19600 586.54376 -3241.0725 -1159.1065 -2602.6725 -6755.1336 65.248733 -126.39133
|
||||
19700 563.76829 -953.66522 -1719.2586 2068.0954 -10009.3 -332.63018 588.21915
|
||||
19800 587.28806 2253.6347 8423.5514 1338.6781 -10854.794 -271.90578 -728.28536
|
||||
19900 586.67958 2119.8007 4238.086 1739.8343 -10881.606 197.58163 625.01521
|
||||
20000 577.1146 -481.42825 -1046.3708 2417.5108 -9370.1295 674.87445 -713.46447
|
||||
Loop time of 3.76444 on 4 procs for 10000 steps with 500 atoms
|
||||
|
||||
Performance: 459.033 ns/day, 0.052 hours/ns, 2656.440 timesteps/s
|
||||
95.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.7631 | 2.8184 | 2.91 | 3.3 | 74.87
|
||||
Neigh | 0.1452 | 0.14825 | 0.15475 | 1.0 | 3.94
|
||||
Comm | 0.35653 | 0.42847 | 0.49527 | 8.1 | 11.38
|
||||
Output | 0.0088019 | 0.010534 | 0.015527 | 2.8 | 0.28
|
||||
Modify | 0.30177 | 0.33373 | 0.36411 | 5.2 | 8.87
|
||||
Other | | 0.02503 | | | 0.66
|
||||
|
||||
Nlocal: 125 ave 126 max 124 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 1598.75 ave 1625 max 1579 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Neighs: 8709.5 ave 8762 max 8675 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
FullNghs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 34838
|
||||
Ave neighs/atom = 69.676
|
||||
Neighbor list builds = 397
|
||||
Dangerous builds = 0
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.058 | 4.058 | 4.058 Mbytes
|
||||
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
|
||||
20000 577.1146 -481.42825 -1046.3708 2417.5108 -9370.1295 674.87445 -713.46447
|
||||
20100 604.36803 1484.7186 1504.7689 -121.48152 -6916.3299 -615.21083 556.80824
|
||||
20200 577.20725 -25.006669 3191.534 -3672.9543 -12638.944 380.8416 -542.12811
|
||||
20300 613.17918 1107.4719 -190.86445 -1293.3667 -9811.1278 -598.86019 822.35762
|
||||
20400 598.69607 -1007.4206 -3662.2853 -1389.7984 -8338.0617 215.67759 -749.14919
|
||||
20500 607.15479 -5448.4873 1230.9711 -1038.1257 -12021.182 663.13641 198.64156
|
||||
20600 591.00739 1393.2986 -1050.0435 2014.6952 -7447.7057 346.56778 948.08334
|
||||
20700 588.00123 2911.3145 511.13706 2238.1134 -10594.554 -72.35191 50.21879
|
||||
20800 619.821 2276.654 8040.4823 1548.1858 -7946.1569 -36.166612 -816.74543
|
||||
20900 621.00563 -1652.2038 794.83067 3236.8403 -10021.656 -68.090204 -314.06702
|
||||
21000 631.79877 -7329.9751 -3344.8493 -4057.2946 -10711.429 833.37213 -640.74036
|
||||
21100 618.14881 -3089.5619 -2931.8893 -4880.8414 -8991.1302 503.77973 321.78773
|
||||
21200 603.73919 -5054.4505 -4478.3502 -6616.9627 -10481.735 846.96838 339.97538
|
||||
21300 645.46372 83.59368 1174.0902 2340.9006 -9402.9316 -393.77639 -793.09213
|
||||
21400 647.70783 10017.037 7093.7159 5433.8759 -10724.436 931.31385 427.3232
|
||||
21500 662.14386 7781.3829 5588.3109 6314.3971 -10255.294 -50.579791 -860.37877
|
||||
21600 624.98205 1840.9849 2354.8 1954.9412 -8901.0701 170.62542 -156.51536
|
||||
21700 619.10934 -457.60742 -1971.3241 -4179.492 -8196.2117 -688.00007 979.74739
|
||||
21800 620.21214 -3980.0361 -7019.5169 -1671.5691 -8629.8004 2272.8609 301.96458
|
||||
21900 623.7809 -2800.0457 -1233.2276 -1068.1938 -12826.465 -751.34542 -503.64574
|
||||
22000 616.67441 196.02825 2105.8824 -686.64478 -8787.3096 432.91029 876.85722
|
||||
22100 591.23445 2584.9925 1177.7536 3475.1451 -9006.6583 238.86052 -1404.1036
|
||||
22200 619.64427 10177.542 7187.0611 2101.2361 -12267.003 883.93539 153.832
|
||||
22300 603.70463 82.795359 551.78183 2128.7547 -5882.7567 -48.151802 -1163.3996
|
||||
22400 608.64088 -1923.7026 -2700.2128 -1703.661 -9069.1852 230.14083 -650.24404
|
||||
22500 596.6257 -7745.1253 -1057.6463 -6974.0228 -11596.703 -442.7397 -514.22704
|
||||
22600 572.99308 -4141.9637 -1637.6897 112.08411 -9447.0053 -1279.1649 -763.76532
|
||||
22700 581.64898 3220.8635 2650.4135 2937.2827 -8832.9923 -22.944537 -600.18191
|
||||
22800 595.5688 9983.7533 6856.206 5254.1663 -12065.969 -420.6782 -712.51634
|
||||
22900 595.05826 3865.2256 2686.4357 2954.2534 -11050.591 -862.87644 -976.66077
|
||||
23000 574.42845 -3739.8927 89.621034 -711.34737 -8936.781 124.0866 175.33439
|
||||
23100 582.59081 -5157.8074 -7108.6359 -1493.3435 -11542.461 51.577548 -1196.7594
|
||||
23200 593.75656 -1489.3921 120.0639 -2238.8883 -9037.36 621.33981 -1199.0023
|
||||
23300 583.6111 728.3624 1741.2291 -2569.0088 -10175.3 -1218.9219 -727.3861
|
||||
23400 626.28416 4964.3868 -1083.2911 4507.0937 -9681.9843 -48.3792 651.19838
|
||||
23500 587.45552 1056.0293 205.57239 2997.7922 -10198.965 772.55908 -245.47057
|
||||
23600 605.10395 -877.61088 2228.6595 820.42223 -13371.858 -260.12527 -786.09012
|
||||
23700 605.32439 3476.0663 -5262.536 -3422.8561 -15377.497 -1119.2731 356.3926
|
||||
23800 603.67472 -1893.4242 -2847.3908 -252.63682 -8698.468 161.41022 797.51306
|
||||
23900 595.32932 -5445.5519 -1323.1887 304.32898 -9968.6672 -993.47073 551.04489
|
||||
24000 615.85149 1082.5879 1042.3854 -1839.9367 -8889.0286 396.96184 28.676812
|
||||
24100 601.86302 1661.4882 255.05913 -143.0207 -14420.304 -149.82465 1147.6969
|
||||
24200 602.96336 -2059.2055 -837.53101 5048.1471 -9199.1205 -1141.0076 -568.71792
|
||||
24300 628.29241 -2062.6701 2141.8877 -70.191139 -8300.1168 -1304.5387 45.016714
|
||||
24400 593.10594 -1369.5563 -464.24368 -1463.8129 -15579.691 5.7885117 -150.5037
|
||||
24500 622.24796 493.11795 31.771678 -973.56242 -7450.3366 -875.93084 394.87424
|
||||
24600 604.09659 -5253.9102 652.1947 1837.6827 -5747.8504 -491.84276 -281.64587
|
||||
24700 624.10678 415.6583 800.34008 -1231.7145 -5261.0199 608.73638 -61.057045
|
||||
24800 619.10802 441.70155 2137.7533 -1511.8743 -11497.332 -73.51536 -223.31484
|
||||
24900 611.44664 -1489.9268 2976.2663 751.10456 -12790.839 -1241.4875 -585.79816
|
||||
25000 611.2783 -2408.6175 545.39789 3722.9825 -7142.9295 324.44537 -1699.4392
|
||||
25100 610.17418 1566.1703 -2923.1725 -959.76938 -10877.684 -387.99967 162.31704
|
||||
25200 608.89048 -108.95883 -2508.446 -3041.0162 -8118.9712 1905.6536 627.68891
|
||||
25300 597.46099 -5854.2187 -2019.8684 -3544.3505 -11583.539 440.98859 1008.6269
|
||||
25400 588.6416 -4095.3541 -174.11259 -69.30976 -8154.0504 -501.14141 -484.97489
|
||||
25500 619.77789 752.6522 -1310.8227 3892.4208 -10368.224 436.52266 -339.28881
|
||||
25600 621.73669 3544.4078 5875.1067 2071.1722 -8648.5768 -779.50447 -1736.2789
|
||||
25700 594.40072 977.28245 5104.3137 5527.5375 -13881.17 -17.215773 -34.286685
|
||||
25800 562.24043 -1778.2483 -967.69972 1325.9862 -11713.151 -106.13503 -729.56764
|
||||
25900 617.44176 -939.70663 -5081.9523 -9419.3088 -9957.8773 -995.26065 -117.25397
|
||||
26000 582.77926 -4417.9898 -1828.5156 -4417.7116 -6001.4258 1179.1719 642.51099
|
||||
26100 567.80268 -1649.076 -1897.9468 910.74385 -9173.6862 134.18913 11.622479
|
||||
26200 584.72353 1685.4337 686.22691 -152.05024 -11266.103 8.7190601 -74.542842
|
||||
26300 579.21441 3902.0716 3395.3839 329.92784 -5115.1563 -287.61297 1247.4827
|
||||
26400 620.90307 4325.4784 1174.5611 3096.3911 -11122.387 -128.82094 435.08161
|
||||
26500 585.9868 -3359.1363 1699.0393 628.46851 -8515.2879 -139.36204 -253.28694
|
||||
26600 617.21068 -11864.62 -9643.5849 -4833.6381 -8190.2566 784.80086 -743.52303
|
||||
26700 592.91848 -7406.0633 -4039.5401 -6267.0128 -9170.0881 -677.7826 340.51943
|
||||
26800 593.43928 -3067.3568 -1249.1177 -2163.0415 -9224.9901 -262.92086 -901.08137
|
||||
26900 596.35043 4471.4394 1855.6134 2193.4964 -10801.443 -769.90564 -1280.6582
|
||||
27000 622.52444 5209.1547 2878.0137 3635.9494 -9127.4907 1837.8636 717.70036
|
||||
27100 643.04507 5181.9993 2232.7024 5367.2016 -7192.4798 849.8887 407.53991
|
||||
27200 603.64139 -3189.6041 196.26271 176.82512 -12575.542 -2020.1601 -1454.4374
|
||||
27300 608.09013 -4702.9964 -1816.1882 -1598.6704 -11489.446 433.61184 1252.4548
|
||||
27400 636.68958 -8500.6233 -6600.7149 -2590.3665 -9871.6599 -173.11234 -2269.0148
|
||||
27500 633.08222 -938.79053 -2730.1538 -94.498841 -11015.045 -519.15398 8.2025566
|
||||
27600 616.17763 3001.6119 118.70823 1798.6004 -10569.155 -580.06298 -965.94337
|
||||
27700 641.40446 4172.5735 4026.5364 -626.81761 -12452.475 940.2534 -188.84416
|
||||
27800 614.71596 81.885707 1167.6334 2147.1443 -8615.5679 -2205.3553 257.86482
|
||||
27900 603.79195 -2591.2076 -3044.429 2312.7767 -3812.8669 637.26744 386.245
|
||||
28000 623.89897 -1295.1378 -1091.7957 -4529.1587 -12572.052 -510.28274 924.0014
|
||||
28100 619.35413 -1220.586 -1011.0825 -2268.2324 -9974.6336 581.59385 513.98595
|
||||
28200 623.80592 -146.66837 -1652.0778 -2987.882 -9874.0398 -342.21678 -515.54704
|
||||
28300 630.65732 6384.179 -1278.7577 6660.8454 -7127.2677 -860.53478 923.579
|
||||
28400 623.10924 2765.7937 5514.6696 4983.5227 -9509.6893 -290.28466 -1175.5349
|
||||
28500 596.78926 4165.0217 4331.86 3026.9783 -12332.088 -458.90346 -394.57109
|
||||
28600 590.51818 -2862.9783 25.075261 1118.3776 -7952.4013 -1285.1001 421.31186
|
||||
28700 604.5754 -3169.3454 -2982.4428 -25.169501 -10316.7 279.25422 -146.48739
|
||||
28800 634.8549 -1033.3134 -1756.5627 -6569.0426 -12387.641 -433.69711 522.01434
|
||||
28900 593.38498 -855.18635 -605.215 154.22188 -10579.105 -901.88523 -702.60035
|
||||
29000 589.30634 -4012.5742 2816.9396 1930.365 -8073.3805 800.43973 388.32509
|
||||
29100 621.00647 2837.2001 566.64574 1818.7604 -10115.398 484.89046 -713.10105
|
||||
29200 613.39203 2516.5054 474.94803 689.07167 -9878.6629 -198.4277 171.41107
|
||||
29300 603.09104 1881.9871 1416.9869 2627.4771 -10543.607 498.40251 -959.29802
|
||||
29400 594.06496 -3607.9477 2206.0916 -1098.6891 -9526.962 -922.31493 -973.89099
|
||||
29500 619.48524 -4857.6889 -7940.507 -4873.3084 -6485.5716 -160.11061 312.41138
|
||||
29600 608.63306 -1169.0524 -4396.0797 -1026.4404 -11793.823 -83.275861 -118.56396
|
||||
29700 573.59042 3904.4281 1498.8247 -5219.5372 -10641.609 -433.91653 -264.38751
|
||||
29800 578.81508 3574.6571 493.38829 2266.9973 -6449.0462 -283.35829 592.84622
|
||||
29900 570.60306 2235.6317 49.337576 2544.2358 -9104.3485 -519.08388 166.07569
|
||||
30000 560.20016 -3277.214 2789.5183 -90.218855 -12643.324 350.34246 1247.5469
|
||||
Loop time of 3.75476 on 4 procs for 10000 steps with 500 atoms
|
||||
|
||||
Performance: 460.216 ns/day, 0.052 hours/ns, 2663.285 timesteps/s
|
||||
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.786 | 2.8439 | 2.9806 | 4.7 | 75.74
|
||||
Neigh | 0.14653 | 0.15108 | 0.16297 | 1.8 | 4.02
|
||||
Comm | 0.28847 | 0.43147 | 0.49811 | 12.8 | 11.49
|
||||
Output | 0.0033712 | 0.0048664 | 0.0091705 | 3.6 | 0.13
|
||||
Modify | 0.28143 | 0.29057 | 0.29483 | 1.0 | 7.74
|
||||
Other | | 0.03292 | | | 0.88
|
||||
|
||||
Nlocal: 125 ave 127 max 123 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 1548 ave 1560 max 1536 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Neighs: 8686.5 ave 8913 max 8531 min
|
||||
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||
FullNghs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 34746
|
||||
Ave neighs/atom = 69.492
|
||||
Neighbor list builds = 403
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:11
|
||||
|
|
@ -0,0 +1 @@
|
|||
../../../../potentials/NiAlH_jea.eam.alloy
|
||||
|
|
@ -18,7 +18,7 @@ mass 2 26.98154
|
|||
|
||||
# Potential, Al fcc crystal
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al
|
||||
pair_coeff * * NiAlH_jea.eam.alloy Ni Al
|
||||
neigh_modify delay 5
|
||||
|
||||
thermo 100
|
||||
|
|
@ -33,8 +33,6 @@ fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
|
|||
|
||||
# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna
|
||||
|
||||
info fixes
|
||||
|
||||
timestep 0.002
|
||||
|
||||
variable px equal pxx
|
||||
|
|
@ -58,9 +56,7 @@ fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt
|
|||
|
||||
velocity all create 1200 4928459 rot yes dist gaussian
|
||||
|
||||
run 10000
|
||||
|
||||
info fixes
|
||||
run 1000
|
||||
|
||||
fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
|
||||
x 0.0 0.0 0.1 &
|
||||
|
|
@ -69,6 +65,4 @@ fix 1 all npt/cauchy temp 600.0 600.0 1.0 &
|
|||
xy -10000.0 -10000.0 0.1 &
|
||||
couple none alpha 0.001 continue yes
|
||||
|
||||
info fixes
|
||||
|
||||
run 10000
|
||||
run 1000
|
||||
|
|
@ -0,0 +1,172 @@
|
|||
LAMMPS (09 Jan 2020)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
|
||||
# Box and atom positions:
|
||||
boundary p p p
|
||||
|
||||
# Defining lattice and creating simulation
|
||||
# box with atoms inside
|
||||
lattice fcc 4.05
|
||||
Lattice spacing in x,y,z = 4.05 4.05 4.05
|
||||
region simbox prism 0 5 0 5 0 5 0 0 0 units lattice
|
||||
create_box 2 simbox
|
||||
Created triclinic box = (0 0 0) to (20.25 20.25 20.25) with tilt (0 0 0)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 2 box
|
||||
Created 500 atoms
|
||||
create_atoms CPU = 0.000987053 secs
|
||||
|
||||
# Atomic mass:
|
||||
mass 1 58.69
|
||||
mass 2 26.98154
|
||||
|
||||
# Potential, Al fcc crystal
|
||||
pair_style eam/alloy
|
||||
pair_coeff * * NiAlH_jea.eam.alloy Ni Al
|
||||
Reading potential file NiAlH_jea.eam.alloy with DATE: 2007-11-30
|
||||
neigh_modify delay 5
|
||||
|
||||
thermo 100
|
||||
thermo_style custom step temp pxx pyy pzz pxy pxz pyz
|
||||
compute cna all cna/atom 2.8
|
||||
|
||||
fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 couple none alpha 0.001 continue no
|
||||
Using fix npt/cauchy with alpha=0.001000
|
||||
this is NOT a continuation run
|
||||
|
||||
# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna
|
||||
|
||||
timestep 0.002
|
||||
|
||||
variable px equal pxx
|
||||
variable py equal pyy
|
||||
variable pz equal pzz
|
||||
variable sxy equal pxy
|
||||
variable sxz equal pxz
|
||||
variable syz equal pyz
|
||||
variable t equal temp
|
||||
|
||||
fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt
|
||||
|
||||
variable lx equal lx
|
||||
variable ly equal ly
|
||||
variable lz equal ly
|
||||
variable xy equal xy
|
||||
variable xz equal xz
|
||||
variable yz equal yz
|
||||
|
||||
fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt
|
||||
|
||||
velocity all create 1200 4928459 rot yes dist gaussian
|
||||
|
||||
run 1000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 5 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 7.65
|
||||
ghost atom cutoff = 7.65
|
||||
binsize = 3.825, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) pair eam/alloy, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton/tri
|
||||
stencil: half/bin/3d/newton/tri
|
||||
bin: standard
|
||||
(2) compute cna/atom, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.04 | 4.04 | 4.04 Mbytes
|
||||
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
|
||||
0 1200 9859.2374 9729.7389 10279.526 -110.10907 -391.60768 295.10918
|
||||
100 461.95579 11262.405 9918.4702 7373.1896 1389.9833 -165.54737 -128.04989
|
||||
200 452.7497 4758.0631 6285.2022 9593.9725 389.15901 835.71435 -1853.9679
|
||||
300 451.50974 7980.6036 7524.3514 9584.5276 297.33672 -154.88768 -1927.573
|
||||
400 461.52812 5074.9544 4877.0864 2689.9029 389.66084 224.44814 563.12739
|
||||
500 458.17416 7672.6668 5358.5073 4670.0236 -1251.047 1175.8268 -373.96822
|
||||
600 461.28593 3629.8562 7265.1611 6970.1746 523.3139 1295.8252 -121.17116
|
||||
700 466.86592 5224.2421 4121.434 4368.4226 230.85768 -65.765274 -1271.8354
|
||||
800 491.38828 -233.79818 2799.6028 5023.998 919.08469 -411.66796 422.33219
|
||||
900 473.16465 6486.5426 4028.6955 2503.9771 451.96928 1309.8322 -557.83472
|
||||
1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883
|
||||
Loop time of 1.24705 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 138.567 ns/day, 0.173 hours/ns, 801.892 timesteps/s
|
||||
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.112 | 1.112 | 1.112 | 0.0 | 89.17
|
||||
Neigh | 0.063329 | 0.063329 | 0.063329 | 0.0 | 5.08
|
||||
Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 1.60
|
||||
Output | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.11
|
||||
Modify | 0.045429 | 0.045429 | 0.045429 | 0.0 | 3.64
|
||||
Other | | 0.004881 | | | 0.39
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2017 ave 2017 max 2017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 24689 ave 24689 max 24689 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 24689
|
||||
Ave neighs/atom = 49.378
|
||||
Neighbor list builds = 34
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 1 all npt/cauchy temp 600.0 600.0 1.0 x 0.0 0.0 0.1 y 0.0 0.0 0.1 z 0.0 0.0 0.1 xy -10000.0 -10000.0 0.1 couple none alpha 0.001 continue yes
|
||||
Using fix npt/cauchy with alpha=0.001000
|
||||
this is a continuation run
|
||||
|
||||
run 1000
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes
|
||||
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
|
||||
1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883
|
||||
1100 471.04772 5593.1614 5874.9867 3608.9922 -1861.938 459.86813 -813.36882
|
||||
1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2198 -1285.2197 748.05137
|
||||
1300 465.46145 4909.5722 2880.9183 4995.0091 -2860.6934 -895.40937 -382.07531
|
||||
1400 508.53262 92.57534 3722.1136 557.50974 -3121.7615 349.6147 194.5089
|
||||
1500 498.34579 -5755.2352 -3798.1466 -1445.2047 -3218.0887 1733.9103 -555.96371
|
||||
1600 546.45882 -257.80132 407.73403 -39.803803 -3578.1137 1438.3526 -1710.3139
|
||||
1700 570.72785 -2951.9658 -622.89945 1138.4113 -4573.7982 -984.65235 2906.3144
|
||||
1800 650.75622 6086.1524 1111.2919 1726.5115 -3504.716 1140.9767 414.81284
|
||||
1900 690.32264 2763.2044 -609.41535 289.85307 -3788.8761 -1306.8569 760.00116
|
||||
2000 724.01451 -675.72484 522.04263 -468.58167 -6603.3906 -1712.7317 47.61212
|
||||
Loop time of 1.27211 on 1 procs for 1000 steps with 500 atoms
|
||||
|
||||
Performance: 135.837 ns/day, 0.177 hours/ns, 786.093 timesteps/s
|
||||
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 82.77
|
||||
Neigh | 0.13671 | 0.13671 | 0.13671 | 0.0 | 10.75
|
||||
Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 1.47
|
||||
Output | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06
|
||||
Modify | 0.057984 | 0.057984 | 0.057984 | 0.0 | 4.56
|
||||
Other | | 0.00499 | | | 0.39
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2040 ave 2040 max 2040 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 23757 ave 23757 max 23757 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 23757
|
||||
Ave neighs/atom = 47.514
|
||||
Neighbor list builds = 78
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
Loading…
Reference in New Issue