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 (90.921336 138.76433 26.100849) with tilt (0 -0.055193448 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20770 atoms reading velocities ... 20770 velocities read_data CPU = 1.906 seconds Changing box ... triclinic box = (0 0 0) to (90.921336 138.76433 26.100849) with tilt (0 -0.055193448 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 = 30 45 9 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) = 10.38 | 10.58 | 10.77 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 20770 0 -531.52367 -184555.08 0 -184555.08 329304.98 -659.47741 -1960.9668 1025.8732 0.035621139 -0.18919009 154.82884 1 20770 0 -587.03233 -184564.76 0 -184564.76 329304.98 -728.64169 -1991.5755 959.12015 0.093740997 -0.58302331 43.233503 2 20770 0 -506.07061 -184571.21 0 -184571.21 329304.98 -637.77936 -1917.1379 1036.7055 0.6716769 -1.2395245 -52.059098 3 20770 0 -547.83076 -184575.9 0 -184575.9 329304.98 -646.51372 -1943.0335 946.05498 2.5431994 -2.6561222 -26.7376 4 20770 0 -616.23994 -184579.86 0 -184579.86 329304.98 -773.87986 -1931.2051 856.36518 8.7695489 -3.069671 2.6756642 5 20770 0 -633.17866 -184583.1 0 -184583.1 329304.98 -796.9203 -1900.7051 798.08942 9.1332482 -3.3202693 66.062435 6 20770 0 -711.29559 -184586.01 0 -184586.01 329304.98 -874.84062 -1982.653 723.60688 5.4767753 -0.58102908 68.07036 7 20770 0 -710.11302 -184587.85 0 -184587.85 329304.98 -880.68846 -1961.4416 711.79101 0.72154917 1.0976125 52.325329 8 20770 0 -739.63121 -184589.89 0 -184589.89 329304.98 -867.76627 -2010.6281 659.50071 -1.103649 -0.62231142 42.521316 9 20770 0 -763.29747 -184591.25 0 -184591.25 329304.98 -855.12899 -2041.35 606.58658 1.0468753 -2.4970577 39.194187 10 20770 0 -812.90209 -184594.16 0 -184594.16 329304.98 -906.71444 -2061.2988 529.30693 -4.6527129 -1.1363586 27.362726 11 20770 0 -819.04317 -184596.7 0 -184596.7 329304.98 -912.85867 -2029.3212 485.05037 -7.3785453 1.7676748 54.098775 12 20770 0 -788.78613 -184597.96 0 -184597.96 329304.98 -894.1283 -1964.4908 492.26068 -5.4179543 4.2328411 73.097451 13 20770 0 -776.11516 -184599.03 0 -184599.03 329304.98 -902.8226 -1906.5607 481.03781 -5.8989243 3.1057504 79.898659 14 20770 0 -805.95605 -184600.2 0 -184600.2 329304.98 -927.53377 -1934.5109 444.17648 -4.1625662 2.5538443 68.058871 15 20770 0 -817.30446 -184601.07 0 -184601.07 329304.98 -931.93326 -1948.8444 428.86431 -3.3809648 2.4621789 59.109396 16 20770 0 -827.53001 -184602.07 0 -184602.07 329304.98 -950.82918 -1946.4825 414.72164 -2.1290837 1.8048252 55.062497 17 20770 0 -839.70867 -184603.07 0 -184603.07 329304.98 -974.12753 -1945.0515 400.05302 -2.131073 -0.47180767 51.199807 18 20770 0 -839.19473 -184603.79 0 -184603.79 329304.98 -977.90584 -1919.8362 380.15787 -2.7312545 -3.8676809 62.135244 19 20770 0 -843.76802 -184604.52 0 -184604.52 329304.98 -981.26545 -1901.3255 351.28688 3.4607794 -0.80405744 77.73683 20 20770 0 -865.22118 -184605.8 0 -184605.8 329304.98 -1006.8036 -1915.3723 326.51235 2.8442013 3.438431 73.07477 21 20770 0 -880.75692 -184606.66 0 -184606.66 329304.98 -1023.2904 -1931.3822 312.4018 -0.00085351251 5.7769286 60.579576 22 20770 0 -903.88376 -184607.33 0 -184607.33 329304.98 -1049.5423 -1949.3834 287.27442 -0.72960841 1.6106378 57.552699 23 20770 0 -921.25542 -184608.56 0 -184608.56 329304.98 -1070.4604 -1956.7821 263.47627 1.7631033 -0.36920498 48.764707 24 20770 0 -918.17716 -184609.68 0 -184609.68 329304.98 -1068.0437 -1945.2494 258.76165 1.1057399 -0.40590607 35.776 25 20770 0 -931.25377 -184610.35 0 -184610.35 329304.98 -1084.6337 -1954.1831 245.05549 2.7632499 4.3901228 25.385166 26 20770 0 -926.98121 -184610.75 0 -184610.75 329304.98 -1083.7786 -1941.8703 244.70527 1.4289417 5.9701506 13.277949 27 20770 0 -925.22239 -184611.99 0 -184611.99 329304.98 -1082.9373 -1923.9499 231.22004 -1.3862813 -0.027987557 1.0942224 28 20770 0 -939.72593 -184613.31 0 -184613.31 329304.98 -1096.64 -1936.0451 213.50725 2.0556329 -2.3292753 -2.5880575 29 20770 0 -939.82019 -184614.24 0 -184614.24 329304.98 -1101.7705 -1934.7373 217.04724 3.5622917 1.6645657 -19.353372 30 20770 0 -933.69502 -184615.06 0 -184615.06 329304.98 -1110.3077 -1916.9896 226.21222 -2.9261717 0.93910825 -50.196366 31 20770 0 -928.70106 -184616.2 0 -184616.2 329304.98 -1117.7489 -1897.3969 229.04257 1.3518125 -0.44895638 -75.321289 32 20770 0 -918.51449 -184617.35 0 -184617.35 329304.98 -1106.227 -1875.979 226.66248 4.6180886 3.9379293 -81.503892 33 20770 0 -903.3916 -184618.1 0 -184618.1 329304.98 -1097.738 -1846.1244 233.68761 1.0616968 4.374039 -87.190515 34 20770 0 -894.97241 -184619.08 0 -184619.08 329304.98 -1099.12 -1822.9558 237.15854 -2.4783131 -3.5603918 -91.195626 35 20770 0 -886.78223 -184620.06 0 -184620.06 329304.98 -1105.8466 -1802.3098 247.80971 1.57502 -0.33231465 -109.29703 36 20770 0 -866.67561 -184621.23 0 -184621.23 329304.98 -1106.9867 -1757.4289 264.38873 4.6826358 6.3409934 -129.81315 37 20770 0 -864.94648 -184622.04 0 -184622.04 329304.98 -1108.5524 -1748.3699 262.08288 2.2310446 2.8743789 -134.92762 38 20770 0 -864.69201 -184622.34 0 -184622.34 329304.98 -1109.1047 -1748.1235 263.15216 1.9995448 0.43053782 -139.03535 39 20770 0 -860.85018 -184622.54 0 -184622.54 329304.98 -1108.5094 -1741.4443 267.4032 -0.20833881 -0.085580082 -148.29141 40 20770 0 -862.11899 -184622.84 0 -184622.84 329304.98 -1118.4399 -1737.3013 269.38423 -2.403527 -1.0665236 -161.51102 41 20770 0 -860.31669 -184623.41 0 -184623.41 329304.98 -1124.9696 -1728.068 272.08754 -0.78468093 -4.6246508 -175.27864 42 20770 0 -835.94795 -184624.12 0 -184624.12 329304.98 -1133.1198 -1667.224 292.5 5.6559318 2.4705234 -204.78294 43 20770 0 -814.0902 -184624.38 0 -184624.38 329304.98 -1135.1632 -1618.7816 311.6742 1.1054816 -1.6239582 -212.57212 44 20770 0 -824.32162 -184625.64 0 -184625.64 329304.98 -1159.873 -1619.6222 306.5303 -3.1052602 -6.7834333 -216.61934 45 20770 0 -806.32697 -184626.41 0 -184626.41 329304.98 -1160.9222 -1582.7573 324.69859 -3.5793927 -7.0902904 -225.62069 46 20770 0 -804.58842 -184626.76 0 -184626.76 329304.98 -1163.9572 -1574.5202 324.71213 -5.1045808 -2.8335951 -240.46023 47 20770 0 -806.35903 -184626.91 0 -184626.91 329304.98 -1165.1136 -1578.3786 324.4151 -2.9778305 -2.5087198 -245.3532 48 20770 0 -811.21764 -184627.01 0 -184627.01 329304.98 -1169.0564 -1587.7004 323.1039 -1.4587513 -3.3531827 -246.90736 49 20770 0 -815.65621 -184627.1 0 -184627.1 329304.98 -1176.1086 -1593.0169 322.15678 -1.1898874 -0.95866634 -256.78862 50 20770 0 -814.95265 -184627.19 0 -184627.19 329304.98 -1176.5718 -1590.6536 322.36742 -0.6252697 0.52704901 -260.78918 51 20770 0 -814.13874 -184627.24 0 -184627.24 329304.98 -1176.93 -1588.1134 322.62722 -0.29082888 -1.1346647 -259.45669 52 20770 0 -807.92297 -184627.39 0 -184627.39 329304.98 -1181.7971 -1569.8096 327.83782 -1.3438293 -0.3634748 -267.44056 53 20770 0 -801.41769 -184627.75 0 -184627.75 329304.98 -1196.4262 -1545.6241 337.79716 1.9076081 -0.82443742 -282.57391 54 20770 0 -771.45842 -184628.29 0 -184628.29 329304.98 -1212.1512 -1472.7092 370.48512 6.7392092 2.8582931 -307.64916 55 20770 0 -744.72295 -184628.71 0 -184628.71 329304.98 -1216.5063 -1407.379 389.71641 2.7924037 4.2605407 -314.27412 56 20770 0 -740.06459 -184629.09 0 -184629.09 329304.98 -1221.1583 -1390.5278 391.49229 -0.47102361 -1.1038692 -313.42723 57 20770 0 -726.15968 -184629.3 0 -184629.3 329304.98 -1216.2528 -1364.3189 402.09268 -2.6984428 -4.4025985 -313.64117 58 20770 0 -724.27744 -184629.4 0 -184629.4 329304.98 -1215.9816 -1360.9405 404.0898 -3.6704085 -4.2048307 -314.3981 59 20770 0 -722.36608 -184629.46 0 -184629.46 329304.98 -1212.4261 -1361.7984 407.12624 -2.8397848 -4.3854129 -314.83242 60 20770 0 -721.94446 -184629.51 0 -184629.51 329304.98 -1211.4518 -1363.2137 408.83206 -1.3545844 -3.2069843 -317.39769 61 20770 0 -724.64803 -184629.56 0 -184629.56 329304.98 -1214.6452 -1365.3281 406.02916 0.66094455 0.1694466 -322.12141 62 20770 0 -727.11761 -184629.58 0 -184629.58 329304.98 -1216.1689 -1370.0779 404.89398 3.6143107 3.5105979 -325.62117 63 20770 0 -730.29476 -184629.61 0 -184629.61 329304.98 -1217.5635 -1377.6839 404.36308 6.3846101 6.2646369 -328.81205 64 20770 0 -732.80392 -184629.63 0 -184629.63 329304.98 -1219.6665 -1382.5904 403.84513 7.561275 8.5150845 -333.78137 65 20770 0 -733.53831 -184629.64 0 -184629.64 329304.98 -1220.7622 -1383.0596 403.20693 7.0282121 8.3443225 -336.31681 66 20770 0 -735.77131 -184629.66 0 -184629.66 329304.98 -1222.5568 -1387.2872 402.53008 6.1762397 6.7305908 -339.71491 67 20770 0 -740.3695 -184629.69 0 -184629.69 329304.98 -1227.8545 -1396.4237 403.16966 2.3349603 2.4278046 -353.81103 68 20770 0 -740.66822 -184629.7 0 -184629.7 329304.98 -1228.7307 -1397.101 403.82704 2.5442512 2.2024732 -356.29093 69 20770 0 -740.81287 -184629.72 0 -184629.72 329304.98 -1229.1255 -1396.8721 403.55893 2.740155 2.2041577 -355.16064 70 20770 0 -739.12781 -184629.73 0 -184629.73 329304.98 -1228.6663 -1393.4786 404.76138 2.3176415 2.1573018 -354.59091 71 20770 0 -736.11042 -184629.74 0 -184629.74 329304.98 -1227.5188 -1387.9174 407.10495 1.9469562 1.8590293 -352.59032 72 20770 0 -734.23039 -184629.75 0 -184629.75 329304.98 -1227.2855 -1384.8413 409.43567 0.4314219 0.24028532 -352.26673 73 20770 0 -730.30327 -184629.77 0 -184629.77 329304.98 -1226.4746 -1377.6635 413.22827 -0.8845025 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0.28974018 0.73002247 -375.70988 99 20770 0 -672.35709 -184630.19 0 -184630.19 329304.98 -1229.6763 -1259.6097 472.21478 2.1713534 3.0051285 -383.59851 100 20770 0 -677.77097 -184630.2 0 -184630.2 329304.98 -1234.0239 -1268.5697 469.28074 2.8792217 3.5496709 -389.5473 101 20770 0 -678.94619 -184630.2 0 -184630.2 329304.98 -1235.0226 -1270.52 468.70401 2.8502951 3.4378072 -391.01172 102 20770 0 -679.32563 -184630.21 0 -184630.21 329304.98 -1235.4083 -1271.1104 468.54174 2.4206855 2.9190526 -391.42417 103 20770 0 -679.37527 -184630.21 0 -184630.21 329304.98 -1235.3973 -1271.2512 468.52269 1.8243662 2.0453746 -391.55821 104 20770 0 -679.35092 -184630.21 0 -184630.21 329304.98 -1235.398 -1271.2076 468.55283 1.7796786 1.9769714 -391.60419 105 20770 0 -679.33784 -184630.21 0 -184630.21 329304.98 -1235.5055 -1271.1886 468.68064 1.4414238 1.6279514 -391.9144 106 20770 0 -679.0612 -184630.21 0 -184630.21 329304.98 -1235.3892 -1270.7596 468.96521 0.83564414 0.87351773 -391.91672 107 20770 0 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-1224.9334 -1216.1357 497.52791 0.0016001555 0.00052090613 -387.77019 243 20770 0 -647.84293 -184630.23 0 -184630.23 329304.98 -1224.9291 -1216.1344 497.53476 0.0019365995 0.00025959495 -387.77228 244 20770 0 -647.83817 -184630.23 0 -184630.23 329304.98 -1224.92 -1216.1349 497.54045 0.0018179974 0.00055940035 -387.7742 245 20770 0 -647.83663 -184630.23 0 -184630.23 329304.98 -1224.9148 -1216.1364 497.54137 0.0014391342 0.0009549954 -387.7745 246 20770 0 -647.83716 -184630.23 0 -184630.23 329304.98 -1224.9164 -1216.1367 497.54161 0.00088646075 0.00088976862 -387.7734 247 20770 0 -647.83437 -184630.23 0 -184630.23 329304.98 -1224.9135 -1216.1334 497.54383 0.00042538642 0.00042778573 -387.77379 248 20770 0 -647.83476 -184630.23 0 -184630.23 329304.98 -1224.9143 -1216.1336 497.54359 0.00032131924 0.00016580624 -387.77355 249 20770 0 -647.83476 -184630.23 0 -184630.23 329304.98 -1224.9143 -1216.1336 497.54359 0.00032131924 0.00016580624 -387.77355 Loop time of 549.057 on 2 procs for 249 steps with 20770 atoms 16.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184555.075586671 -184630.234101878 -184630.234101878 Force two-norm initial, final = 24.043769 0.00052974637 Force max component initial, final = 1.5475422 2.8457608e-05 Final line search alpha, max atom move = 0.03125 8.8930024e-07 Iterations, force evaluations = 249 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.034 | 60.937 | 61.84 | 11.6 | 11.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 401.69 | 401.97 | 402.25 | 1.4 | 73.21 Output | 21.769 | 22.581 | 23.393 | 17.1 | 4.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 63.57 | | | 11.58 Nlocal: 10385 ave 10720 max 10050 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 9967 ave 10302 max 9632 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: 604766 ave 624208 max 585324 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1209532 Ave neighs/atom = 58.234569 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 = 30 45 9 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 : 249 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 249 20770 0 -647.83476 -184630.23 0 -184630.23 329304.98 -1224.9143 -1216.1336 497.54359 0.00032131924 0.00016580621 -387.77355 250 20770 0 -81.40753 -184630.27 0 -184630.27 329257.6 -328.76954 -564.87445 649.42139 0.00031123999 -0.0004751969 309.41788 251 20770 0 321.45161 -184630.29 0 -184630.29 329225.44 298.05802 35.168049 631.12876 0.00025328838 0.0015184162 -5.2753453 252 20770 0 -111.21092 -184630.3 0 -184630.3 329264.29 -151.46605 -193.60147 11.434774 0.0003992757 -0.0090817525 -29.917995 253 20770 0 -46.757213 -184630.3 0 -184630.3 329259.07 -42.676178 -65.868577 -31.726885 -0.00053574697 0.044453541 51.105116 254 20770 0 -18.206257 -184630.3 0 -184630.3 329256.65 -9.4139954 -25.369264 -19.835512 0.00066053645 -0.0271726 22.106422 255 20770 0 -10.055548 -184630.3 0 -184630.3 329255.92 -3.9204424 -16.158549 -10.087653 -0.00031100251 0.030165885 0.80489855 256 20770 0 0.46154735 -184630.3 0 -184630.3 329254.96 4.8710614 -3.674822 0.18840274 0.0022254488 -0.12144217 -1.1779392 257 20770 0 0.41408174 -184630.3 0 -184630.3 329254.94 3.110808 -2.1202097 0.25164693 -0.0062125165 0.37949781 0.87687118 258 20770 0 -0.14206931 -184630.3 0 -184630.3 329254.96 0.62714931 -1.1311979 0.077840679 0.018638899 -1.0990191 -0.1882166 259 20770 0 -0.37429915 -184630.3 0 -184630.3 329254.97 -0.57216631 -0.55390457 0.003173434 0.0074092987 -0.43194267 -0.57831934 260 20770 0 -0.28304632 -184630.3 0 -184630.3 329254.96 -0.42320363 -0.4600272 0.034091877 -0.00062561225 0.045635876 -0.28589413 261 20770 0 -0.28304632 -184630.3 0 -184630.3 329254.96 -0.42320363 -0.4600272 0.034091877 -0.00062561225 0.045635876 -0.28589413 Loop time of 38.4337 on 2 procs for 12 steps with 20770 atoms 16.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -184630.234101878 -184630.30205469 -184630.30205469 Force two-norm initial, final = 461.95755 0.26452826 Force max component initial, final = 277.63697 0.20461366 Final line search alpha, max atom move = 1.1931785e-07 2.4414063e-08 Iterations, force evaluations = 12 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7538 | 3.9139 | 4.0739 | 8.1 | 10.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 25.734 | 26.138 | 26.542 | 7.9 | 68.01 Output | 0.70113 | 0.78047 | 0.85981 | 9.0 | 2.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.601 | | | 19.78 Nlocal: 10385 ave 10390 max 10380 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 9962 ave 9967 max 9957 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: 604338 ave 604628 max 604048 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1208676 Ave neighs/atom = 58.193356 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:09:52