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 Reading data file ... triclinic box = (0 0 0) to (109.37743 165.62194 39.151301) with tilt (0 -0.06882035 0) 1 by 2 by 1 MPI processor grid reading atoms ... 44733 atoms reading velocities ... 44733 velocities read_data CPU = 3.857 seconds Changing box ... triclinic box = (0 0 0) to (109.37743 165.62194 39.151301) with tilt (0 -0.06882035 0) 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 Potential info: W potential Atomic number: 74 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 = 35 53 13 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) = 17.28 | 17.48 | 17.67 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 44733 0 -115.34219 -397658.74 0 -397658.74 709237.66 -487.7068 -807.7582 949.43842 -0.10502575 0.15345614 340.715 1 44733 0 -148.6565 -397675.24 0 -397675.24 709237.66 -499.80642 -879.58146 933.41838 0.03999056 -0.08960534 247.82839 2 44733 0 -148.42483 -397687.17 0 -397687.17 709237.66 -403.66886 -985.19937 943.59373 0.40192853 -0.38783114 196.76797 3 44733 0 -138.92554 -397693.48 0 -397693.48 709237.66 -313.72376 -985.0724 882.01954 0.39475054 -0.95724509 178.52497 4 44733 0 -168.43918 -397698.26 0 -397698.26 709237.66 -326.91041 -1000.3118 821.90464 -0.091237792 -1.1832816 196.52683 5 44733 0 -231.72541 -397704.28 0 -397704.28 709237.66 -418.91085 -1060.7784 784.513 -3.2110858 -0.4119607 212.05813 6 44733 0 -314.67121 -397708.53 0 -397708.53 709237.66 -505.55583 -1153.9933 715.53546 -6.2603164 -1.1854616 189.13701 7 44733 0 -373.18219 -397711.35 0 -397711.35 709237.66 -553.10897 -1207.6466 641.20894 -4.3857522 -1.9899984 186.39691 8 44733 0 -385.11345 -397716.17 0 -397716.17 709237.66 -548.80828 -1191.9957 585.4636 -3.2370024 -0.27425324 190.32964 9 44733 0 -371.4349 -397720.32 0 -397720.32 709237.66 -508.73811 -1156.2734 550.70683 -3.1179292 1.4826126 174.44906 10 44733 0 -388.29154 -397723.86 0 -397723.86 709237.66 -512.54655 -1180.4908 528.16269 -3.9412059 -0.11275512 159.36872 11 44733 0 -404.54521 -397726.31 0 -397726.31 709237.66 -542.38866 -1190.6308 519.38383 -1.9659579 0.88031934 149.3649 12 44733 0 -421.22439 -397727.92 0 -397727.92 709237.66 -568.80649 -1199.5132 504.64649 -2.28029 0.27831722 132.47316 13 44733 0 -448.72636 -397729.73 0 -397729.73 709237.66 -599.08541 -1225.7345 478.64083 -3.237078 -1.3408955 121.67566 14 44733 0 -474.61925 -397731.58 0 -397731.58 709237.66 -631.22819 -1243.0223 450.39273 -4.1321196 -1.3874449 112.08646 15 44733 0 -490.70608 -397733.19 0 -397733.19 709237.66 -641.58233 -1257.9885 427.45256 -3.7575961 -2.6104845 92.579453 16 44733 0 -503.74407 -397734.9 0 -397734.9 709237.66 -647.00385 -1277.6947 413.46631 -4.0871745 -3.3934781 84.307229 17 44733 0 -507.6618 -397735.8 0 -397735.8 709237.66 -652.66819 -1283.7461 413.42893 -3.9341046 -1.8906813 81.486261 18 44733 0 -508.39536 -397736.64 0 -397736.64 709237.66 -641.50131 -1293.269 409.5842 -3.9020885 -1.8117394 66.596816 19 44733 0 -520.05682 -397738.18 0 -397738.18 709237.66 -630.85389 -1325.3727 396.05613 -6.9183077 -2.0303432 42.81035 20 44733 0 -547.53433 -397740.29 0 -397740.29 709237.66 -655.91121 -1359.2445 372.55271 -4.5476224 -0.91572426 30.517236 21 44733 0 -568.21447 -397742.88 0 -397742.88 709237.66 -669.37155 -1381.2264 345.95455 -1.6183858 -2.3858815 17.953472 22 44733 0 -580.82923 -397744.15 0 -397744.15 709237.66 -674.9143 -1394.0571 326.48367 -0.20616834 -2.8179021 9.88681 23 44733 0 -598.32936 -397745.57 0 -397745.57 709237.66 -694.535 -1405.9628 305.50975 4.7724637 -1.5370024 -3.3818908 24 44733 0 -602.41154 -397746.76 0 -397746.76 709237.66 -700.89007 -1403.9227 297.57817 8.8543599 -2.5533288 -12.312051 25 44733 0 -606.97766 -397748.13 0 -397748.13 709237.66 -701.63765 -1410.6472 291.35191 12.164158 -5.0238427 -25.31313 26 44733 0 -603.26987 -397749.7 0 -397749.7 709237.66 -706.78315 -1395.6162 292.58973 16.187451 -2.7160421 -34.96693 27 44733 0 -599.45501 -397751.91 0 -397751.91 709237.66 -702.46895 -1381.5148 285.61872 19.536987 -2.7194457 -46.993193 28 44733 0 -594.11038 -397754.27 0 -397754.27 709237.66 -689.15517 -1369.7241 276.54813 20.053771 -2.8448535 -58.928336 29 44733 0 -590.88079 -397756.31 0 -397756.31 709237.66 -689.47449 -1356.703 273.53508 17.645668 -0.34469525 -68.705313 30 44733 0 -592.68799 -397758.01 0 -397758.01 709237.66 -693.39394 -1354.1225 269.45244 14.266492 3.0916812 -81.317293 31 44733 0 -584.59942 -397759.28 0 -397759.28 709237.66 -687.15357 -1340.516 273.87131 6.7546203 3.4798144 -92.517885 32 44733 0 -585.21726 -397761.32 0 -397761.32 709237.66 -696.03316 -1326.4187 266.80012 0.90952718 4.5012002 -98.244966 33 44733 0 -576.44173 -397762.8 0 -397762.8 709237.66 -697.26475 -1302.5111 270.45064 -4.7278075 5.4044503 -98.211809 34 44733 0 -569.20605 -397763.43 0 -397763.43 709237.66 -688.98862 -1291.6253 272.99577 -5.0468163 5.3133342 -94.763701 35 44733 0 -567.11427 -397763.76 0 -397763.76 709237.66 -687.37984 -1285.8831 271.92013 -8.120863 4.7994014 -92.30363 36 44733 0 -562.82959 -397764.11 0 -397764.11 709237.66 -687.80385 -1276.4569 275.77193 -11.99076 5.1881902 -92.928334 37 44733 0 -558.93803 -397764.55 0 -397764.55 709237.66 -689.36167 -1266.8667 279.41424 -17.145759 5.7285332 -95.815884 38 44733 0 -561.37104 -397765.04 0 -397765.04 709237.66 -691.18972 -1268.7999 275.87649 -19.974938 6.2585416 -103.58813 39 44733 0 -570.87468 -397765.71 0 -397765.71 709237.66 -701.38827 -1283.3361 272.10031 -26.389123 6.5925255 -122.66789 40 44733 0 -574.72012 -397766.9 0 -397766.9 709237.66 -714.21798 -1283.561 273.61866 -32.788764 4.1816903 -138.55786 41 44733 0 -570.27281 -397767.81 0 -397767.81 709237.66 -715.32954 -1267.4922 272.0033 -34.868458 2.4994052 -139.76922 42 44733 0 -568.47923 -397768.41 0 -397768.41 709237.66 -716.81469 -1256.4041 267.78111 -35.061532 1.3808827 -135.43599 43 44733 0 -565.6108 -397768.93 0 -397768.93 709237.66 -724.22421 -1239.5947 266.98656 -34.869152 -0.14242744 -130.83457 44 44733 0 -561.63711 -397769.71 0 -397769.71 709237.66 -730.0591 -1224.6106 269.75841 -32.7508 -3.7860205 -129.93886 45 44733 0 -558.60319 -397770.53 0 -397770.53 709237.66 -732.25891 -1214.0355 270.48488 -30.950515 -4.8395873 -133.26736 46 44733 0 -557.03822 -397770.99 0 -397770.99 709237.66 -734.30621 -1205.6761 268.86767 -29.460639 -2.6867195 -137.99599 47 44733 0 -552.52943 -397771.38 0 -397771.38 709237.66 -734.70251 -1194.4672 271.58146 -28.376169 -1.2144059 -143.42892 48 44733 0 -548.75097 -397772.14 0 -397772.14 709237.66 -746.40136 -1174.8292 274.97769 -27.375767 -1.4972597 -150.64771 49 44733 0 -537.67718 -397773.34 0 -397773.34 709237.66 -757.03422 -1137.04 281.04263 -25.545441 -0.25246612 -154.09052 50 44733 0 -516.93644 -397775.11 0 -397775.11 709237.66 -753.9649 -1082.9702 286.1258 -27.871369 -1.3811333 -145.29283 51 44733 0 -506.93509 -397776.11 0 -397776.11 709237.66 -757.5737 -1054.9324 291.70079 -30.839004 -3.5929426 -140.591 52 44733 0 -507.92945 -397776.64 0 -397776.64 709237.66 -764.46861 -1049.6695 290.34975 -31.161824 -5.8640281 -140.31927 53 44733 0 -510.36789 -397776.96 0 -397776.96 709237.66 -763.3768 -1056.0505 288.32365 -29.461483 -4.70343 -146.64493 54 44733 0 -514.75807 -397777.11 0 -397777.11 709237.66 -764.37597 -1065.8883 285.99009 -27.752568 -3.2694182 -152.28413 55 44733 0 -518.26349 -397777.19 0 -397777.19 709237.66 -767.00985 -1071.2483 283.4677 -27.250418 -2.7838757 -153.67318 56 44733 0 -521.10317 -397777.25 0 -397777.25 709237.66 -769.79057 -1074.3109 280.7919 -26.66528 -1.8121012 -155.9922 57 44733 0 -527.05248 -397777.35 0 -397777.35 709237.66 -775.25285 -1081.7587 275.85415 -26.309191 -0.56826892 -160.09158 58 44733 0 -537.1966 -397777.49 0 -397777.49 709237.66 -785.09489 -1092.7487 266.25383 -30.548057 -2.7528722 -167.15214 59 44733 0 -545.6091 -397777.71 0 -397777.71 709237.66 -793.91452 -1101.8648 258.95207 -33.260774 -5.321926 -174.32098 60 44733 0 -557.42991 -397778.13 0 -397778.13 709237.66 -809.04598 -1115.2354 251.99167 -33.886564 -5.9444105 -187.56528 61 44733 0 -559.74581 -397778.38 0 -397778.38 709237.66 -814.26914 -1116.2316 251.26328 -32.625179 -2.2784021 -193.21681 62 44733 0 -556.92292 -397778.48 0 -397778.48 709237.66 -815.86963 -1108.447 253.5479 -34.05313 -1.2280449 -194.85898 63 44733 0 -554.33104 -397778.69 0 -397778.69 709237.66 -815.93509 -1101.6422 254.5842 -35.089328 -2.9650424 -194.57429 64 44733 0 -550.62609 -397778.84 0 -397778.84 709237.66 -812.88067 -1095.8772 256.87964 -34.235964 -3.1957259 -193.13138 65 44733 0 -551.72119 -397778.91 0 -397778.91 709237.66 -814.21828 -1097.4583 256.51302 -33.260048 -1.6070102 -193.71563 66 44733 0 -551.80703 -397778.96 0 -397778.96 709237.66 -815.31637 -1097.0771 256.97236 -32.367198 -0.48989602 -195.2779 67 44733 0 -550.37052 -397779.03 0 -397779.03 709237.66 -813.37653 -1096.497 258.76198 -31.356831 -1.4876191 -196.56908 68 44733 0 -546.57552 -397779.18 0 -397779.18 709237.66 -812.19066 -1090.2737 262.73783 -29.244129 -3.3169253 -201.63841 69 44733 0 -543.19203 -397779.24 0 -397779.24 709237.66 -810.21322 -1085.2482 265.88536 -26.804209 -2.8344352 -203.5038 70 44733 0 -543.83299 -397779.41 0 -397779.41 709237.66 -810.24906 -1087.1758 265.92592 -24.862227 -1.4012428 -205.25172 71 44733 0 -546.32184 -397779.48 0 -397779.48 709237.66 -813.33131 -1090.3308 264.69653 -24.849009 0.17329833 -207.86385 72 44733 0 -550.17532 -397779.54 0 -397779.54 709237.66 -816.93916 -1095.5507 261.96388 -25.52756 -0.12861059 -211.00267 73 44733 0 -555.44243 -397779.63 0 -397779.63 709237.66 -821.93831 -1103.1192 258.7302 -26.587153 -0.12129925 -216.79789 74 44733 0 -562.35811 -397779.74 0 -397779.74 709237.66 -829.56059 -1111.7286 254.21485 -26.518576 1.1879651 -225.78846 75 44733 0 -563.45133 -397779.76 0 -397779.76 709237.66 -831.17427 -1112.8325 253.65278 -26.654924 1.5821179 -228.3324 76 44733 0 -563.43433 -397779.83 0 -397779.83 709237.66 -831.06526 -1113.0751 253.83736 -26.917087 1.4427278 -229.12522 77 44733 0 -562.56556 -397779.87 0 -397779.87 709237.66 -830.38048 -1111.669 254.35279 -26.686149 1.2927961 -228.53163 78 44733 0 -560.32676 -397779.91 0 -397779.91 709237.66 -828.9513 -1108.1611 256.1321 -26.138446 1.9981025 -228.25281 79 44733 0 -553.17179 -397779.96 0 -397779.96 709237.66 -824.60218 -1096.5636 261.65046 -23.893827 3.5508963 -225.96825 80 44733 0 -551.55795 -397780 0 -397780 709237.66 -823.66126 -1093.7552 262.74261 -23.256044 3.7779947 -225.52999 81 44733 0 -546.31871 -397780.12 0 -397780.12 709237.66 -822.44623 -1084.9228 268.41293 -21.098961 6.6938124 -228.76557 82 44733 0 -544.3405 -397780.23 0 -397780.23 709237.66 -824.12135 -1080.2539 271.35375 -19.709959 9.4704417 -232.30425 83 44733 0 -542.72242 -397780.36 0 -397780.36 709237.66 -825.01445 -1076.3885 273.23572 -19.057991 10.085513 -234.3588 84 44733 0 -543.77315 -397780.46 0 -397780.46 709237.66 -825.15126 -1077.9226 271.75441 -20.143931 7.8141261 -234.56805 85 44733 0 -544.31977 -397780.52 0 -397780.52 709237.66 -825.95223 -1078.239 271.23197 -21.193399 6.3150112 -235.8281 86 44733 0 -546.14768 -397780.57 0 -397780.57 709237.66 -828.21548 -1080.1294 269.90187 -22.551206 4.4794735 -238.00216 87 44733 0 -547.8037 -397780.62 0 -397780.62 709237.66 -830.05117 -1082.2758 268.91583 -24.70813 1.3372863 -240.63534 88 44733 0 -547.70003 -397780.67 0 -397780.67 709237.66 -831.06854 -1081.6319 269.60032 -26.242643 -0.58400567 -243.91403 89 44733 0 -546.16734 -397780.74 0 -397780.74 709237.66 -832.0298 -1077.6964 271.22422 -28.519831 -2.4489983 -248.79892 90 44733 0 -545.53765 -397780.87 0 -397780.87 709237.66 -837.88401 -1073.3373 274.60832 -35.078332 -7.9000615 -259.26224 91 44733 0 -544.32025 -397781.13 0 -397781.13 709237.66 -842.47369 -1068.9465 278.45943 -40.359475 -13.501525 -269.48008 92 44733 0 -542.15037 -397781.35 0 -397781.35 709237.66 -843.98111 -1062.4699 279.99985 -39.929243 -13.079361 -274.21783 93 44733 0 -538.73581 -397781.5 0 -397781.5 709237.66 -844.78252 -1055.0489 283.62398 -35.923464 -8.3282582 -277.25249 94 44733 0 -538.32663 -397781.62 0 -397781.62 709237.66 -844.792 -1054.5349 284.34699 -34.532564 -5.7371185 -277.52749 95 44733 0 -536.67474 -397781.68 0 -397781.68 709237.66 -843.39525 -1051.5882 284.95924 -33.374626 -4.2271015 -276.71185 96 44733 0 -535.1498 -397781.72 0 -397781.72 709237.66 -842.9265 -1048.9722 286.44929 -31.557248 -2.2236361 -276.58824 97 44733 0 -534.20992 -397781.75 0 -397781.75 709237.66 -842.16938 -1047.9385 287.47809 -29.576738 -0.70203295 -276.32501 98 44733 0 -531.52317 -397781.77 0 -397781.77 709237.66 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-16.958785 10.513053 -259.23791 499 44733 0 -529.01183 -397782.8 0 -397782.8 709237.66 -902.77317 -951.4667 267.20437 -16.957068 10.514122 -259.23635 500 44733 0 -529.01183 -397782.8 0 -397782.8 709237.66 -902.77338 -951.46598 267.20388 -16.955818 10.514462 -259.23545 501 44733 0 -529.01184 -397782.8 0 -397782.8 709237.66 -902.77377 -951.46538 267.20364 -16.955427 10.514852 -259.23496 502 44733 0 -529.01173 -397782.8 0 -397782.8 709237.66 -902.77516 -951.46288 267.20285 -16.951886 10.517083 -259.2318 503 44733 0 -529.01172 -397782.8 0 -397782.8 709237.66 -902.77959 -951.45511 267.19956 -16.942361 10.524657 -259.22304 504 44733 0 -529.01172 -397782.8 0 -397782.8 709237.66 -902.77959 -951.45511 267.19956 -16.942361 10.524657 -259.22304 Loop time of 1368.26 on 2 procs for 504 steps with 44733 atoms 16.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -397658.736185207 -397782.804130378 -397782.804130378 Force two-norm initial, final = 32.058903 0.0017542595 Force max component initial, final = 1.652405 0.00019622359 Final line search alpha, max atom move = 0.00390625 7.6649841e-07 Iterations, force evaluations = 504 2545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.7 | 304.45 | 307.2 | 15.8 | 22.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 883.83 | 884.71 | 885.59 | 3.0 | 64.66 Output | 46.269 | 46.706 | 47.142 | 6.4 | 3.41 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 132.4 | | | 9.68 Nlocal: 22366.5 ave 22971 max 21762 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 15043.5 ave 15648 max 14439 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 1.30127e+06 ave 1.33633e+06 max 1.26621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2602542 Ave neighs/atom = 58.179465 Neighbor list builds = 0 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 = 35 53 13 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 : 504 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.92 | 17.92 | 17.92 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 504 44733 0 -529.01172 -397782.8 0 -397782.8 709237.66 -902.77959 -951.45511 267.19956 -16.942361 10.524657 -259.22304 505 44733 0 101.63736 -397782.86 0 -397782.86 709119.36 -2.4156262 -217.4586 524.7863 -15.121319 -25.355406 159.45895 506 44733 0 152.34567 -397782.88 0 -397782.88 709113.92 167.19218 69.565544 220.27928 -14.227482 102.33523 -83.281876 507 44733 0 93.72046 -397782.88 0 -397782.88 709125.92 121.41131 64.539449 95.210621 -11.923145 -8.6107367 -73.181885 508 44733 0 29.672731 -397782.88 0 -397782.88 709138.12 47.820182 10.593482 30.604529 -11.579444 8.4202653 -6.9211258 509 44733 0 7.7419989 -397782.88 0 -397782.88 709142.24 18.573983 -5.1197659 9.771779 -10.752517 -9.390055 -0.35342334 510 44733 0 -1.7013481 -397782.88 0 -397782.88 709143.99 4.8510609 -10.679085 0.72397938 -10.357501 -2.4726336 1.5714467 511 44733 0 -0.60190126 -397782.88 0 -397782.88 709143.73 3.7032493 -6.9799999 1.4710468 -9.8405167 3.3715623 -0.19448635 512 44733 0 1.1069721 -397782.88 0 -397782.88 709143.29 0.97227529 0.10268501 2.2459561 -8.4136255 1.0582024 -2.1486425 513 44733 0 0.31566137 -397782.88 0 -397782.88 709143.45 0.28809564 -0.43391906 1.0928075 -7.9551685 -1.1761858 -0.062851783 514 44733 0 -0.58876327 -397782.88 0 -397782.88 709143.62 -0.56703848 -0.87292004 -0.32633128 -7.0570726 1.0212521 1.5239558 515 44733 0 -1.339927 -397782.88 0 -397782.88 709143.77 -1.4777763 -0.21523349 -2.3267713 -3.3183232 -1.2768384 0.18396919 516 44733 0 -0.6330303 -397782.88 0 -397782.88 709143.64 -0.67861996 0.5009852 -1.7214562 -2.4167416 0.66523233 -0.26352795 517 44733 0 1.7800313 -397782.88 0 -397782.88 709143.17 2.1410138 2.1068223 1.0922576 -0.55222691 -0.12145079 -0.30099791 518 44733 0 1.0952807 -397782.88 0 -397782.88 709143.3 1.3384128 1.0336612 0.91376822 0.37498745 -0.13189283 0.087938428 519 44733 0 0.65294552 -397782.88 0 -397782.88 709143.39 0.80469417 0.62689708 0.52724529 0.36222275 0.023953888 0.039106126 520 44733 0 -0.22486698 -397782.88 0 -397782.88 709143.56 -0.2560792 -0.18471349 -0.23380827 0.32901113 -0.069601511 -0.034148838 521 44733 0 -0.22486698 -397782.88 0 -397782.88 709143.56 -0.2560792 -0.18471349 -0.23380827 0.32901113 -0.069601511 -0.034148838 Loop time of 70.9025 on 2 procs for 17 steps with 44733 atoms 16.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -397782.804130378 -397782.881511231 -397782.881511231 Force two-norm initial, final = 674.00089 0.26322963 Force max component initial, final = 421.18194 0.13029975 Final line search alpha, max atom move = 3.2684839e-07 4.2588264e-08 Iterations, force evaluations = 17 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.449 | 14.532 | 14.614 | 2.2 | 20.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 41.562 | 41.779 | 41.997 | 3.4 | 58.93 Output | 1.8996 | 2.0177 | 2.1358 | 8.3 | 2.85 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 12.57 | | | 17.73 Nlocal: 22366.5 ave 22374 max 22359 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 15043.5 ave 15051 max 15036 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 1.30042e+06 ave 1.30086e+06 max 1.29997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2600832 Ave neighs/atom = 58.141238 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:24:06