LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Reading data file ... triclinic box = (0 0 0) to (220.11412 331.24389 65.252244) with tilt (0 -0.05699614 0) 2 by 2 by 1 MPI processor grid reading atoms ... 300070 atoms reading velocities ... 300070 velocities read_data CPU = 0.875 seconds Changing box ... triclinic box = (0 0 0) to (220.11412 331.24389 65.252244) with tilt (0 -0.05699614 0) Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1134) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_195478838873_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 71 106 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 45.94 | 46.24 | 46.73 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 300070 0 255.29267 -2669642.9 0 -2669642.9 4757636.1 422.03449 -102.11433 445.95786 3.419865 -0.90333941 46.04976 1 300070 0 271.91476 -2669671.8 0 -2669671.8 4757636.1 434.85443 -78.996419 459.88628 2.7262124 -0.25075598 43.108486 2 300070 0 291.42479 -2669704.3 0 -2669704.3 4757636.1 436.10762 -37.420316 475.58706 1.8828489 -0.14413928 63.967726 3 300070 0 286.05199 -2669720.1 0 -2669720.1 4757636.1 418.52958 -31.039882 470.66628 1.1280688 -0.45179736 73.21074 4 300070 0 261.25145 -2669734.5 0 -2669734.5 4757636.1 375.44527 -54.318996 462.62807 1.5426202 -0.57654661 73.647266 5 300070 0 225.30749 -2669746 0 -2669746 4757636.1 320.13259 -83.082168 438.87205 2.4414219 -0.94774253 77.485488 6 300070 0 205.35264 -2669757.6 0 -2669757.6 4757636.1 287.21914 -94.546847 423.38562 3.0987732 -1.0898573 77.66221 7 300070 0 209.74818 -2669769.4 0 -2669769.4 4757636.1 300.69719 -93.153558 421.70089 3.8907849 -1.1742128 78.125107 8 300070 0 212.00918 -2669777.9 0 -2669777.9 4757636.1 305.70854 -85.688125 416.00714 3.0664843 -0.57205339 84.719596 9 300070 0 206.38738 -2669785.3 0 -2669785.3 4757636.1 297.71832 -86.522304 407.96613 2.6921739 -0.18142781 85.782802 10 300070 0 188.87827 -2669790 0 -2669790 4757636.1 270.81585 -99.603167 395.42213 2.6202932 -0.035488701 85.536695 11 300070 0 167.36106 -2669794.7 0 -2669794.7 4757636.1 235.18499 -114.47561 381.3738 2.8447088 -0.18919218 81.750381 12 300070 0 149.55984 -2669802.2 0 -2669802.2 4757636.1 207.75121 -127.68879 368.6171 2.7387934 -1.2137511 72.948508 13 300070 0 137.89897 -2669810.7 0 -2669810.7 4757636.1 191.78279 -138.81707 360.73118 3.0155127 -1.3465456 66.486859 14 300070 0 134.55377 -2669814.4 0 -2669814.4 4757636.1 188.20371 -140.13202 355.58963 3.0645291 -1.4097729 62.654576 15 300070 0 129.78055 -2669817.2 0 -2669817.2 4757636.1 176.96555 -141.1442 353.52029 3.517455 -1.2974776 58.387232 16 300070 0 120.72536 -2669820.4 0 -2669820.4 4757636.1 161.8402 -148.77655 349.11243 4.2599497 -0.51637206 54.447159 17 300070 0 114.9154 -2669823.1 0 -2669823.1 4757636.1 153.236 -153.96704 345.47723 4.7663954 0.57387483 52.343411 18 300070 0 108.17901 -2669825.9 0 -2669825.9 4757636.1 144.588 -161.15487 341.1039 3.9310156 1.3765358 48.458605 19 300070 0 91.74206 -2669830.7 0 -2669830.7 4757636.1 127.0408 -182.28314 330.46852 1.5017714 -0.14781204 41.603281 20 300070 0 75.886295 -2669836.6 0 -2669836.6 4757636.1 103.56117 -196.52575 320.62347 1.9425608 -1.0033928 35.11506 21 300070 0 62.661504 -2669843.2 0 -2669843.2 4757636.1 83.206764 -204.75514 309.53288 3.9513508 -0.96559998 30.971701 22 300070 0 52.424695 -2669848.2 0 -2669848.2 4757636.1 65.779794 -206.52256 298.01685 7.0522565 0.72124644 37.557237 23 300070 0 41.469807 -2669854.1 0 -2669854.1 4757636.1 46.863335 -209.04392 286.59 8.6235005 1.8227181 39.453886 24 300070 0 39.532815 -2669860 0 -2669860 4757636.1 40.61952 -202.47557 280.4545 8.1359873 1.9945512 35.933899 25 300070 0 36.878032 -2669863.7 0 -2669863.7 4757636.1 40.749029 -203.3249 273.20997 7.7648597 2.1585614 34.456758 26 300070 0 32.609786 -2669866.3 0 -2669866.3 4757636.1 37.106973 -206.01938 266.74177 6.6005394 1.235738 34.540389 27 300070 0 30.114145 -2669868.5 0 -2669868.5 4757636.1 33.972761 -207.39583 263.76551 6.4136306 0.36352509 35.753346 28 300070 0 23.738763 -2669870.1 0 -2669870.1 4757636.1 29.845552 -213.4612 254.83194 6.4510011 0.71876122 37.143147 29 300070 0 16.188785 -2669871.5 0 -2669871.5 4757636.1 23.041295 -219.56762 245.09268 6.3613462 0.79122464 37.369115 30 300070 0 4.8001035 -2669874.3 0 -2669874.3 4757636.1 10.365441 -229.52139 233.55626 5.6064345 -0.05764681 35.875397 31 300070 0 -2.7166892 -2669876.2 0 -2669876.2 4757636.1 2.1741879 -235.69015 225.3659 7.4323219 0.093117426 35.821206 32 300070 0 -9.4516102 -2669877.4 0 -2669877.4 4757636.1 -6.2981795 -240.18079 218.12414 9.5800746 0.89050653 35.351983 33 300070 0 -17.566696 -2669879.7 0 -2669879.7 4757636.1 -13.408456 -248.44794 209.15631 10.66605 1.9641855 35.454812 34 300070 0 -21.61865 -2669882 0 -2669882 4757636.1 -13.864399 -253.84068 202.84913 12.853123 2.4560702 36.242427 35 300070 0 -21.315257 -2669883.5 0 -2669883.5 4757636.1 -12.670269 -253.03049 201.75499 14.456984 3.0068271 34.812723 36 300070 0 -24.062718 -2669884.8 0 -2669884.8 4757636.1 -14.705546 -256.7398 199.25719 14.591537 3.7271753 32.375133 37 300070 0 -26.389281 -2669885.6 0 -2669885.6 4757636.1 -15.757198 -260.58274 197.17209 14.657166 3.9119262 30.092603 38 300070 0 -29.603975 -2669887.1 0 -2669887.1 4757636.1 -17.013093 -265.09451 193.29568 15.494235 3.7908765 26.965558 39 300070 0 -32.253065 -2669888.6 0 -2669888.6 4757636.1 -16.649882 -269.77019 189.66088 16.700819 4.2017052 23.92409 40 300070 0 -36.187116 -2669890.3 0 -2669890.3 4757636.1 -17.843054 -275.93337 185.21508 17.321803 4.1316203 20.74681 41 300070 0 -37.308222 -2669892 0 -2669892 4757636.1 -19.962332 -274.32969 182.36736 20.343182 4.1031777 18.062413 42 300070 0 -40.37688 -2669893.4 0 -2669893.4 4757636.1 -22.535837 -277.54131 178.9465 23.795741 4.7128209 13.628829 43 300070 0 -45.879436 -2669896 0 -2669896 4757636.1 -24.787942 -286.63215 173.78178 25.741582 6.7763336 9.6949514 44 300070 0 -48.715253 -2669898.2 0 -2669898.2 4757636.1 -27.807654 -289.68215 171.34405 27.056702 8.3452292 6.2372661 45 300070 0 -48.570681 -2669899.1 0 -2669899.1 4757636.1 -28.615143 -288.32672 171.22982 27.282294 8.2895897 5.0426782 46 300070 0 -49.84453 -2669899.9 0 -2669899.9 4757636.1 -28.908782 -290.64015 170.01535 26.837938 9.0067501 3.6266076 47 300070 0 -50.415736 -2669900.5 0 -2669900.5 4757636.1 -29.72386 -291.37375 169.8504 26.645982 10.530068 1.3599936 48 300070 0 -50.285667 -2669901 0 -2669901 4757636.1 -29.52541 -291.32647 169.99488 26.29898 12.230448 -1.3810825 49 300070 0 -52.102194 -2669902.8 0 -2669902.8 4757636.1 -30.141766 -294.81199 168.64717 25.865555 13.29061 -6.0033385 50 300070 0 -53.434538 -2669904.7 0 -2669904.7 4757636.1 -33.036034 -294.69758 167.43 25.959038 14.870176 -11.388656 51 300070 0 -55.120001 -2669906.3 0 -2669906.3 4757636.1 -35.067276 -295.67684 165.38411 27.003249 17.224976 -14.625779 52 300070 0 -54.392339 -2669907.7 0 -2669907.7 4757636.1 -34.528743 -294.15915 165.51088 28.701367 19.183951 -16.900747 53 300070 0 -51.767195 -2669909.5 0 -2669909.5 4757636.1 -33.212553 -289.12681 167.03778 31.559232 20.134264 -17.702734 54 300070 0 -50.886857 -2669910.6 0 -2669910.6 4757636.1 -32.689457 -287.47089 167.49977 33.267942 21.325383 -18.557553 55 300070 0 -51.412244 -2669911.4 0 -2669911.4 4757636.1 -32.66627 -288.63763 167.06716 33.368844 21.594458 -19.373894 56 300070 0 -49.184518 -2669912.1 0 -2669912.1 4757636.1 -30.379452 -286.36931 169.19521 34.786377 21.49711 -21.720669 57 300070 0 -47.298295 -2669912.5 0 -2669912.5 4757636.1 -28.35378 -284.84481 171.3037 35.879918 23.189667 -23.128306 58 300070 0 -48.918155 -2669913.9 0 -2669913.9 4757636.1 -28.64995 -288.29858 170.19407 35.294034 24.898465 -24.645279 59 300070 0 -50.366448 -2669914.8 0 -2669914.8 4757636.1 -30.312729 -289.34406 168.55744 34.252045 25.036691 -25.362995 60 300070 0 -50.67848 -2669915.5 0 -2669915.5 4757636.1 -31.066934 -289.35568 168.38717 33.497486 24.937499 -26.384117 61 300070 0 -53.115946 -2669916.1 0 -2669916.1 4757636.1 -33.372441 -292.38986 166.41447 32.825122 25.37691 -27.553362 62 300070 0 -55.74803 -2669916.6 0 -2669916.6 4757636.1 -35.635956 -295.70083 164.09269 32.240613 26.154563 -28.835539 63 300070 0 -59.999743 -2669917.2 0 -2669917.2 4757636.1 -39.690594 -300.7212 160.41256 31.227962 26.541789 -30.908874 64 300070 0 -65.303279 -2669918.8 0 -2669918.8 4757636.1 -44.47808 -308.31285 156.8811 30.004266 26.156371 -35.36228 65 300070 0 -71.082477 -2669920.5 0 -2669920.5 4757636.1 -50.501083 -316.36542 153.61907 28.977427 26.015854 -40.928399 66 300070 0 -74.137389 -2669921.9 0 -2669921.9 4757636.1 -53.066068 -320.99989 151.65379 29.372333 26.815083 -45.450454 67 300070 0 -75.803101 -2669923.2 0 -2669923.2 4757636.1 -54.416532 -324.2481 151.25533 29.842396 28.292445 -50.691579 68 300070 0 -78.651379 -2669925.4 0 -2669925.4 4757636.1 -57.471988 -327.14551 148.66336 29.63734 28.702411 -57.011907 69 300070 0 -82.098017 -2669927.1 0 -2669927.1 4757636.1 -60.072847 -331.68895 145.46774 30.546434 30.306366 -61.578387 70 300070 0 -84.049554 -2669928.8 0 -2669928.8 4757636.1 -61.228477 -335.24212 144.32194 31.304536 32.612212 -66.486997 71 300070 0 -85.887965 -2669930.4 0 -2669930.4 4757636.1 -63.26712 -337.60252 143.20575 31.225092 33.615591 -70.551449 72 300070 0 -88.243803 -2669931.3 0 -2669931.3 4757636.1 -65.303067 -340.55858 141.13024 31.179889 34.326779 -72.58668 73 300070 0 -89.463558 -2669931.8 0 -2669931.8 4757636.1 -66.592786 -342.67687 140.87898 31.253382 35.653817 -74.819297 74 300070 0 -92.376443 -2669932.3 0 -2669932.3 4757636.1 -69.060914 -347.0048 138.93638 31.550832 38.037995 -78.491213 75 300070 0 -97.034837 -2669933.2 0 -2669933.2 4757636.1 -71.756912 -354.63505 135.28745 31.586349 40.993246 -84.357155 76 300070 0 -101.11511 -2669933.9 0 -2669933.9 4757636.1 -75.430208 -360.90082 132.9857 30.398701 42.017959 -90.179114 77 300070 0 -104.338 -2669934.8 0 -2669934.8 4757636.1 -77.837994 -366.09333 130.91732 30.696736 43.791057 -94.663857 78 300070 0 -107.63022 -2669936.1 0 -2669936.1 4757636.1 -79.117939 -371.88565 128.11293 32.545771 45.644941 -98.037198 79 300070 0 -108.63201 -2669936.9 0 -2669936.9 4757636.1 -80.605879 -373.23588 127.94574 33.296017 46.39413 -100.1619 80 300070 0 -109.39844 -2669937.2 0 -2669937.2 4757636.1 -81.853966 -373.75135 127.40999 34.156243 46.590907 -101.79746 81 300070 0 -110.86592 -2669937.5 0 -2669937.5 4757636.1 -82.908671 -376.04706 126.35798 36.031151 47.899156 -103.83934 82 300070 0 -112.6126 -2669937.9 0 -2669937.9 4757636.1 -84.369813 -378.41873 124.95074 37.913125 49.244434 -105.36607 83 300070 0 -114.21252 -2669938.4 0 -2669938.4 4757636.1 -85.913113 -380.62361 123.89915 39.108577 50.214182 -107.10844 84 300070 0 -116.65862 -2669938.8 0 -2669938.8 4757636.1 -87.907985 -383.9795 121.91162 39.928112 51.046907 -109.98883 85 300070 0 -119.95359 -2669939.5 0 -2669939.5 4757636.1 -90.516529 -388.91219 119.56795 41.434341 52.80197 -115.08206 86 300070 0 -122.88494 -2669940.7 0 -2669940.7 4757636.1 -92.922215 -392.98517 117.25257 43.137036 54.357046 -118.90912 87 300070 0 -126.32455 -2669941.5 0 -2669941.5 4757636.1 -95.824634 -397.83854 114.68951 44.255549 55.56186 -121.38363 88 300070 0 -129.24102 -2669942.2 0 -2669942.2 4757636.1 -98.929284 -402.12212 113.32834 46.550599 57.879997 -124.55674 89 300070 0 -130.93985 -2669942.7 0 -2669942.7 4757636.1 -101.05269 -404.00149 112.23463 48.020343 59.587345 -127.50971 90 300070 0 -133.33129 -2669943.6 0 -2669943.6 4757636.1 -103.0811 -407.09676 110.18398 47.353986 59.836918 -130.1397 91 300070 0 -134.39002 -2669944.4 0 -2669944.4 4757636.1 -103.94116 -409.09867 109.86976 47.644225 60.431317 -132.03711 92 300070 0 -135.29238 -2669944.9 0 -2669944.9 4757636.1 -104.72474 -410.19158 109.03918 48.969835 61.194238 -132.88662 93 300070 0 -136.50663 -2669945.1 0 -2669945.1 4757636.1 -105.52854 -412.19587 108.20454 49.964403 62.293041 -133.78268 94 300070 0 -137.50625 -2669945.4 0 -2669945.4 4757636.1 -106.38997 -413.85976 107.73097 51.390644 63.867295 -135.10202 95 300070 0 -138.16888 -2669945.6 0 -2669945.6 4757636.1 -106.94963 -414.77502 107.218 51.875974 64.453203 -136.21179 96 300070 0 -139.17361 -2669946 0 -2669946 4757636.1 -107.68572 -416.33082 106.4957 52.416984 64.786026 -137.18516 97 300070 0 -139.84267 -2669946.2 0 -2669946.2 4757636.1 -108.36179 -417.26782 106.10162 53.005534 65.298007 -137.93321 98 300070 0 -142.36285 -2669946.5 0 -2669946.5 4757636.1 -110.52848 -420.83455 104.27448 54.182429 66.406199 -140.28254 99 300070 0 -144.7077 -2669946.9 0 -2669946.9 4757636.1 -112.90091 -424.45797 103.23577 55.845826 68.069287 -143.17546 100 300070 0 -145.70435 -2669947.3 0 -2669947.3 4757636.1 -113.75432 -426.07069 102.71197 56.931098 68.90631 -144.49196 101 300070 0 -147.93123 -2669948.1 0 -2669948.1 4757636.1 -115.68356 -429.06332 100.9532 58.200412 70.060827 -146.91469 102 300070 0 -149.24064 -2669948.5 0 -2669948.5 4757636.1 -116.58389 -431.30817 100.17014 59.458676 71.373041 -148.61 103 300070 0 -150.89584 -2669948.8 0 -2669948.8 4757636.1 -117.86682 -433.61124 98.79053 60.456831 72.731751 -150.40948 104 300070 0 -152.96395 -2669949.3 0 -2669949.3 4757636.1 -119.64818 -437.05085 97.807167 62.467494 75.245675 -153.86759 105 300070 0 -154.85525 -2669949.7 0 -2669949.7 4757636.1 -121.0987 -440.29318 96.826144 65.212704 77.493794 -156.72374 106 300070 0 -157.14413 -2669950.6 0 -2669950.6 4757636.1 -123.14592 -443.43787 95.151405 67.942724 80.189598 -160.51552 107 300070 0 -157.58237 -2669951.5 0 -2669951.5 4757636.1 -123.89417 -443.73649 94.883545 68.87469 80.819874 -161.95515 108 300070 0 -158.66083 -2669952 0 -2669952 4757636.1 -125.01589 -444.95912 93.992529 69.693731 81.425557 -162.85787 109 300070 0 -159.10143 -2669952.4 0 -2669952.4 4757636.1 -125.74952 -445.26587 93.711103 70.01876 81.641941 -163.51511 110 300070 0 -159.4027 -2669952.6 0 -2669952.6 4757636.1 -126.07278 -445.61765 93.482327 69.945192 81.541287 -163.9498 111 300070 0 -160.38817 -2669952.9 0 -2669952.9 4757636.1 -126.65856 -447.44935 92.943391 70.157421 81.801506 -165.29402 112 300070 0 -161.30822 -2669953.4 0 -2669953.4 4757636.1 -127.74977 -448.69178 92.516898 69.356307 81.218844 -167.55414 113 300070 0 -161.80352 -2669953.9 0 -2669953.9 4757636.1 -128.3982 -449.09786 92.085514 69.200087 80.667806 -168.76867 114 300070 0 -162.88491 -2669954.5 0 -2669954.5 4757636.1 -129.6822 -450.13149 91.15895 69.708247 80.819346 -170.06272 115 300070 0 -163.12467 -2669955.4 0 -2669955.4 4757636.1 -130.51881 -449.43613 90.580938 69.367888 80.372957 -172.77163 116 300070 0 -162.99869 -2669956 0 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109.45607 116.22183 -231.85232 515 300070 0 -151.56104 -2669997.6 0 -2669997.6 4757636.1 -196.98663 -358.67247 100.97597 109.45547 116.222 -231.85257 516 300070 0 -151.55943 -2669997.6 0 -2669997.6 4757636.1 -196.98575 -358.66978 100.97724 109.45576 116.22088 -231.85216 517 300070 0 -151.55944 -2669997.6 0 -2669997.6 4757636.1 -196.98593 -358.66952 100.97712 109.4554 116.22059 -231.85183 518 300070 0 -151.56102 -2669997.6 0 -2669997.6 4757636.1 -196.98694 -358.67192 100.97579 109.45464 116.22121 -231.85193 519 300070 0 -151.56101 -2669997.6 0 -2669997.6 4757636.1 -196.98692 -358.67193 100.97582 109.45464 116.22121 -231.85198 520 300070 0 -151.56101 -2669997.6 0 -2669997.6 4757636.1 -196.98692 -358.67193 100.97582 109.45464 116.22121 -231.85198 Loop time of 217.872 on 4 procs for 520 steps with 300070 atoms 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2669642.86981242 -2669997.61518305 -2669997.61518305 Force two-norm initial, final = 40.868329 0.0063542443 Force max component initial, final = 2.0881127 0.00054101101 Final line search alpha, max atom move = 0.00024414062 1.3208277e-07 Iterations, force evaluations = 520 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.25 | 207.75 | 212.44 | 23.6 | 95.36 Neigh | 0.15468 | 0.1585 | 0.1618 | 0.7 | 0.07 Comm | 2.9238 | 7.6342 | 11.144 | 123.3 | 3.50 Output | 0.34493 | 0.34736 | 0.35324 | 0.6 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.977 | | | 0.91 Nlocal: 75017.5 ave 75965 max 73910 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 31367 ave 32581 max 30401 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 4.35387e+06 ave 4.4088e+06 max 4.28908e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 17415480 Ave neighs/atom = 58.038058 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 71 106 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 520 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 46.19 | 46.39 | 46.6 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 520 300070 0 -151.56101 -2669997.6 0 -2669997.6 4757636.1 -196.98692 -358.67193 100.97582 109.45464 116.22121 -231.85198 521 300070 0 -102.23956 -2669997.7 0 -2669997.7 4757567 -133.66035 -288.69355 115.63522 107.72038 -48.300352 -82.860069 522 300070 0 -57.076767 -2669997.7 0 -2669997.7 4757504.3 -78.319325 -218.10237 125.19139 103.90984 32.615056 -7.9693798 523 300070 0 15.114236 -2669997.7 0 -2669997.7 4757404.6 7.959594 -86.85393 124.23704 95.743787 -72.064402 36.224248 524 300070 0 71.165595 -2669997.7 0 -2669997.7 4757327.8 75.358897 34.229284 103.90861 85.197766 -31.780308 44.968921 525 300070 0 43.181847 -2669997.7 0 -2669997.7 4757367.2 43.642993 11.927428 73.97512 82.463216 22.839473 10.173012 526 300070 0 4.047952 -2669997.7 0 -2669997.7 4757422.2 0.52121207 -17.626117 29.248761 77.747983 -7.0681635 -18.960503 527 300070 0 -46.01213 -2669997.7 0 -2669997.7 4757492.8 -50.240582 -45.965426 -41.830382 63.422754 6.227192 5.3571192 528 300070 0 -36.15889 -2669997.7 0 -2669997.7 4757479.4 -37.282134 -22.406124 -48.788413 49.233162 -10.596584 11.927474 529 300070 0 -8.9319966 -2669997.7 0 -2669997.7 4757441.4 -7.9865784 5.7327509 -24.542162 41.997112 14.494636 -1.5212491 530 300070 0 16.557056 -2669997.7 0 -2669997.7 4757405.7 19.271194 29.045915 1.3540601 34.935363 -1.9484823 -10.057429 531 300070 0 21.181783 -2669997.7 0 -2669997.7 4757398.9 24.392939 23.997999 15.154411 20.69552 -8.9682618 13.5288 532 300070 0 13.649308 -2669997.7 0 -2669997.7 4757409.4 15.509043 11.971166 13.467715 13.500757 5.5730211 12.088416 533 300070 0 7.4761248 -2669997.7 0 -2669997.7 4757418 8.2268459 5.2314595 8.970069 11.739586 0.23634326 3.6923436 534 300070 0 2.7032339 -2669997.7 0 -2669997.7 4757424.7 2.8049068 1.0776089 4.227186 11.183925 -0.41904804 -0.94069007 535 300070 0 -0.36048241 -2669997.7 0 -2669997.7 4757429 -0.42594946 -1.3243427 0.6688449 10.284298 1.4289542 0.70775827 536 300070 0 -1.6120893 -2669997.7 0 -2669997.7 4757430.7 -1.7690441 -2.065954 -1.0012699 9.4047059 -1.4411805 0.66357766 537 300070 0 -2.3763034 -2669997.7 0 -2669997.7 4757431.8 -2.6310019 -1.2598099 -3.2380984 5.8281209 0.99920801 -1.5776122 538 300070 0 -1.0307308 -2669997.7 0 -2669997.7 4757430 -1.0704383 0.42503089 -2.4467849 4.0533458 -1.0363248 -0.3372708 539 300070 0 0.097499165 -2669997.7 0 -2669997.7 4757428.4 0.20720999 1.3951875 -1.3099 3.154229 0.72288692 0.53680539 540 300070 0 1.8967578 -2669997.7 0 -2669997.7 4757425.8 2.167647 2.4380794 1.0845471 1.3734084 0.11450783 0.80464659 541 300070 0 1.0034251 -2669997.7 0 -2669997.7 4757427.1 1.1276101 1.3008726 0.58179272 0.92957511 -0.34796846 -0.20267453 542 300070 0 0.8258846 -2669997.7 0 -2669997.7 4757427.3 0.9325733 1.103977 0.44110349 0.90287441 -0.14490745 -0.18114318 543 300070 0 0.73249215 -2669997.7 0 -2669997.7 4757427.5 0.83128111 1.0024901 0.36370526 0.8949968 -0.073799192 -0.14134085 544 300070 0 0.3675667 -2669997.7 0 -2669997.7 4757428 0.43402428 0.60217772 0.066498094 0.86123792 0.085805247 -0.0047823456 545 300070 0 0.3675667 -2669997.7 0 -2669997.7 4757428 0.43402428 0.60217772 0.066498094 0.86123792 0.085805247 -0.0047823456 Loop time of 16.4852 on 4 procs for 25 steps with 300070 atoms 97.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2669997.61518305 -2669997.73792147 -2669997.73792147 Force two-norm initial, final = 3174.2873 3.0770315 Force max component initial, final = 2322.4379 1.7882164 Final line search alpha, max atom move = 8.5329657e-10 1.5258789e-09 Iterations, force evaluations = 25 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.412 | 14.673 | 14.981 | 6.2 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20454 | 0.51366 | 0.77544 | 33.0 | 3.12 Output | 0.015158 | 0.01525 | 0.015485 | 0.1 | 0.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.283 | | | 7.78 Nlocal: 75017.5 ave 75940 max 73905 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 31367.5 ave 32587 max 30356 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 4.35388e+06 ave 4.40762e+06 max 4.28878e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 17415500 Ave neighs/atom = 58.038124 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:55