LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (278.4672 420.96631 83.15644) with tilt (0 -0.41462769 0) 2 by 2 by 1 MPI processor grid reading atoms ... 647280 atoms reading velocities ... 647280 velocities read_data CPU = 2.638 seconds Changing box ... triclinic box = (0 0 0) to (278.4672 420.96631 83.15644) with tilt (0 -0.41462769 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_102190350384_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 69 103 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 149.7 | 149.9 | 150.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 647280 0 297.0146 -3734598.4 0 -3734598.4 9748039.5 347.22775 249.39307 294.42298 68.338684 1.6534274 1.9804182 1 647280 0 302.93501 -3734603.5 0 -3734603.5 9748039.5 352.91816 254.44397 301.4429 69.763421 1.6711441 1.8976129 2 647280 0 308.21395 -3734606.2 0 -3734606.2 9748039.5 357.60747 258.84176 308.19261 70.078181 1.8215357 1.8728668 3 647280 0 310.03941 -3734608.1 0 -3734608.1 9748039.5 359.85778 260.72621 309.53423 70.841416 2.0451503 1.946096 4 647280 0 308.13018 -3734608.9 0 -3734608.9 9748039.5 358.11553 258.88098 307.39402 71.264778 2.1256677 2.032774 5 647280 0 306.53058 -3734609.7 0 -3734609.7 9748039.5 356.15663 257.12336 306.31174 71.485833 2.392044 2.1687064 6 647280 0 305.50464 -3734610.6 0 -3734610.6 9748039.5 355.44059 256.46412 304.60921 72.38958 2.7342309 2.3711935 7 647280 0 307.99454 -3734611.3 0 -3734611.3 9748039.5 357.86337 259.19216 306.9281 72.923179 2.9343873 2.4828698 8 647280 0 309.09968 -3734611.7 0 -3734611.7 9748039.5 358.82672 260.52359 307.94872 73.086526 3.0859662 2.5477653 9 647280 0 308.70036 -3734612.1 0 -3734612.1 9748039.5 358.25987 260.59677 307.24443 73.38137 3.2671888 2.6887659 10 647280 0 308.68392 -3734612.4 0 -3734612.4 9748039.5 357.82008 261.22054 307.01114 73.768262 3.4850947 2.8947634 11 647280 0 309.36406 -3734612.9 0 -3734612.9 9748039.5 357.02692 263.9422 307.12305 75.10089 4.1655061 3.4805621 12 647280 0 310.09354 -3734613.4 0 -3734613.4 9748039.5 356.83933 265.99568 307.44561 75.903391 4.4994223 3.7743953 13 647280 0 310.62642 -3734613.7 0 -3734613.7 9748039.5 356.8945 267.09861 307.88614 76.029944 4.6033259 3.9184868 14 647280 0 310.98516 -3734613.8 0 -3734613.8 9748039.5 356.74299 267.79602 308.41646 76.087325 4.6718049 4.03997 15 647280 0 311.01375 -3734614.2 0 -3734614.2 9748039.5 354.77042 269.51766 308.75316 76.362143 4.9214706 4.5412214 16 647280 0 310.70715 -3734614.8 0 -3734614.8 9748039.5 348.73203 274.05895 309.33045 78.106794 5.5035409 6.072755 17 647280 0 309.77711 -3734615.4 0 -3734615.4 9748039.5 345.75608 275.21933 308.35593 79.661765 5.698158 6.7853757 18 647280 0 307.97301 -3734616.2 0 -3734616.2 9748039.5 343.28586 274.27815 306.35502 80.494084 5.6006248 6.8511091 19 647280 0 307.40806 -3734616.7 0 -3734616.7 9748039.5 342.09367 274.34187 305.78863 81.073105 5.4407521 6.7852077 20 647280 0 308.06727 -3734617.3 0 -3734617.3 9748039.5 341.55543 276.76341 305.88297 82.592208 4.8348625 6.3023953 21 647280 0 308.2679 -3734617.6 0 -3734617.6 9748039.5 341.11135 277.91486 305.7775 83.577439 4.4929855 6.062987 22 647280 0 308.05299 -3734617.9 0 -3734617.9 9748039.5 340.75971 277.89686 305.5024 83.931446 4.5292555 6.0884935 23 647280 0 307.96768 -3734618.1 0 -3734618.1 9748039.5 340.30526 278.3965 305.20129 84.733403 4.6657638 6.1339451 24 647280 0 307.82326 -3734618.2 0 -3734618.2 9748039.5 339.55113 279.05456 304.8641 85.874501 4.8281661 6.218515 25 647280 0 307.95781 -3734618.4 0 -3734618.4 9748039.5 339.5067 279.35783 305.0089 86.015153 4.8207606 6.227673 26 647280 0 308.22145 -3734618.5 0 -3734618.5 9748039.5 339.40084 280.19026 305.07326 86.533387 4.7824257 6.2316627 27 647280 0 308.43032 -3734618.6 0 -3734618.6 9748039.5 338.99286 281.22879 305.06932 87.444584 4.7427482 6.2470285 28 647280 0 308.682 -3734618.8 0 -3734618.8 9748039.5 338.10672 283.31585 304.62342 89.598148 4.655747 6.2612581 29 647280 0 308.6983 -3734619.1 0 -3734619.1 9748039.5 337.64241 284.28438 304.16811 90.75361 4.6399048 6.2846635 30 647280 0 308.94622 -3734619.4 0 -3734619.4 9748039.5 336.8271 285.97519 304.03636 92.640023 4.7124834 6.3519698 31 647280 0 309.04709 -3734619.7 0 -3734619.7 9748039.5 336.27935 286.86635 303.99559 93.794568 4.7655516 6.4001593 32 647280 0 309.07285 -3734619.8 0 -3734619.8 9748039.5 335.97326 287.43962 303.80567 94.528151 4.7760807 6.4325036 33 647280 0 309.10136 -3734619.9 0 -3734619.9 9748039.5 335.23323 288.52071 303.55015 95.821033 4.7528768 6.4881262 34 647280 0 309.12905 -3734620.1 0 -3734620.1 9748039.5 333.68263 290.70732 302.9972 98.562256 4.6859378 6.5467314 35 647280 0 309.39591 -3734620.3 0 -3734620.3 9748039.5 333.24283 291.99753 302.94738 99.914978 4.641101 6.5381497 36 647280 0 309.92372 -3734620.6 0 -3734620.6 9748039.5 332.6707 293.87928 303.22118 101.58078 4.5590394 6.4978385 37 647280 0 310.00021 -3734620.7 0 -3734620.7 9748039.5 331.98246 295.11411 302.90406 102.96368 4.4735655 6.4498353 38 647280 0 310.49708 -3734620.8 0 -3734620.8 9748039.5 331.74808 296.82887 302.9143 104.35632 4.3849862 6.4554077 39 647280 0 310.68442 -3734620.9 0 -3734620.9 9748039.5 331.18688 297.87985 302.98652 105.4059 4.3452021 6.4698047 40 647280 0 310.74978 -3734621 0 -3734621 9748039.5 330.93751 298.2945 303.01732 105.88875 4.3450401 6.4894025 41 647280 0 310.71394 -3734621.1 0 -3734621.1 9748039.5 330.75655 298.4526 302.93269 106.13172 4.35906 6.4982419 42 647280 0 310.68567 -3734621.1 0 -3734621.1 9748039.5 330.54918 298.65295 302.85488 106.40519 4.3701502 6.5107367 43 647280 0 310.70634 -3734621.2 0 -3734621.2 9748039.5 330.15389 299.17427 302.79087 106.94214 4.3942281 6.5215843 44 647280 0 311.09887 -3734621.3 0 -3734621.3 9748039.5 328.42466 301.99783 302.87414 109.45379 4.4343463 6.5947013 45 647280 0 312.35502 -3734621.5 0 -3734621.5 9748039.5 325.21614 308.58966 303.25928 115.27442 4.4216845 6.6961022 46 647280 0 313.91456 -3734621.8 0 -3734621.8 9748039.5 322.65351 315.55688 303.53329 121.75106 4.2695407 6.7321139 47 647280 0 314.69537 -3734622 0 -3734622 9748039.5 321.78805 318.48288 303.81517 124.5984 4.0597431 6.6629919 48 647280 0 315.05811 -3734622.2 0 -3734622.2 9748039.5 321.34811 320.00992 303.81629 126.19308 3.9051974 6.6062177 49 647280 0 315.04779 -3734622.2 0 -3734622.2 9748039.5 321.35976 320.00667 303.77694 126.21668 3.8927105 6.5950347 50 647280 0 315.10949 -3734622.3 0 -3734622.3 9748039.5 321.39617 320.07071 303.86158 126.2279 3.8665335 6.5595845 51 647280 0 315.00586 -3734622.3 0 -3734622.3 9748039.5 321.38677 319.88078 303.75003 126.29657 3.8142686 6.505927 52 647280 0 314.94835 -3734622.4 0 -3734622.4 9748039.5 321.39377 319.73366 303.71761 126.36736 3.781857 6.4690775 53 647280 0 314.89248 -3734622.4 0 -3734622.4 9748039.5 321.41542 319.64083 303.62118 126.43502 3.7748416 6.4658128 54 647280 0 314.86831 -3734622.4 0 -3734622.4 9748039.5 321.4408 319.56623 303.59789 126.47307 3.7838689 6.4744615 55 647280 0 314.84351 -3734622.4 0 -3734622.4 9748039.5 321.45826 319.4607 303.61156 126.52837 3.7937113 6.4862067 56 647280 0 314.81069 -3734622.5 0 -3734622.5 9748039.5 321.49149 319.33819 303.60237 126.60165 3.8199429 6.4954343 57 647280 0 314.81431 -3734622.5 0 -3734622.5 9748039.5 321.5243 319.33508 303.58354 126.60916 3.8200099 6.4949348 58 647280 0 314.81038 -3734622.5 0 -3734622.5 9748039.5 321.52854 319.31289 303.58973 126.57887 3.8131425 6.4775877 59 647280 0 314.80319 -3734622.5 0 -3734622.5 9748039.5 321.51961 319.29026 303.5997 126.57079 3.8087215 6.4714333 60 647280 0 314.7884 -3734622.5 0 -3734622.5 9748039.5 321.51763 319.26502 303.58256 126.58517 3.8049217 6.4757172 61 647280 0 314.7571 -3734622.5 0 -3734622.5 9748039.5 321.50611 319.22795 303.53722 126.58997 3.8016119 6.4788223 62 647280 0 314.74808 -3734622.5 0 -3734622.5 9748039.5 321.49666 319.22367 303.52392 126.58423 3.8000655 6.47995 63 647280 0 314.69604 -3734622.5 0 -3734622.5 9748039.5 321.37576 319.21538 303.49698 126.50572 3.7901598 6.4755202 64 647280 0 314.52814 -3734622.6 0 -3734622.6 9748039.5 321.01611 319.16137 303.40692 126.28558 3.7619178 6.4742338 65 647280 0 314.31364 -3734622.6 0 -3734622.6 9748039.5 320.70422 319.02385 303.21286 126.07105 3.7315543 6.4804562 66 647280 0 314.12919 -3734622.7 0 -3734622.7 9748039.5 320.41334 318.88796 303.08627 125.8925 3.7183084 6.4823531 67 647280 0 314.15625 -3734622.7 0 -3734622.7 9748039.5 320.41351 318.92006 303.13517 125.89139 3.7242263 6.485416 68 647280 0 314.14008 -3734622.7 0 -3734622.7 9748039.5 320.41226 318.90443 303.10353 125.88812 3.7434585 6.4885823 69 647280 0 314.13523 -3734622.7 0 -3734622.7 9748039.5 320.3944 318.88039 303.13088 125.8763 3.7591532 6.4841886 70 647280 0 314.13655 -3734622.7 0 -3734622.7 9748039.5 320.39606 318.87897 303.13463 125.87586 3.759621 6.4828525 71 647280 0 314.13619 -3734622.7 0 -3734622.7 9748039.5 320.39543 318.87748 303.13566 125.87491 3.7599105 6.4830035 72 647280 0 314.13624 -3734622.7 0 -3734622.7 9748039.5 320.39562 318.87723 303.13588 125.87523 3.7599741 6.4828993 73 647280 0 314.13618 -3734622.7 0 -3734622.7 9748039.5 320.39555 318.87707 303.13592 125.87521 3.7600741 6.4830974 74 647280 0 314.13617 -3734622.7 0 -3734622.7 9748039.5 320.39554 318.87705 303.13592 125.8752 3.7600749 6.483093 75 647280 0 314.13617 -3734622.7 0 -3734622.7 9748039.5 320.39554 318.87704 303.13593 125.8752 3.7600753 6.4830908 76 647280 0 314.13617 -3734622.7 0 -3734622.7 9748039.5 320.39554 318.87704 303.13593 125.8752 3.7600753 6.4830906 77 647280 0 314.13617 -3734622.7 0 -3734622.7 9748039.5 320.39554 318.87704 303.13593 125.8752 3.7600754 6.4830901 78 647280 0 314.13617 -3734622.7 0 -3734622.7 9748039.5 320.39554 318.87704 303.13593 125.8752 3.7600754 6.4830901 79 647280 0 314.13617 -3734622.7 0 -3734622.7 9748039.5 320.39554 318.87704 303.13593 125.8752 3.7600755 6.48309 80 647280 0 314.13617 -3734622.7 0 -3734622.7 9748039.5 320.39554 318.87704 303.13593 125.8752 3.7600755 6.48309 Loop time of 110.314 on 4 procs for 80 steps with 647280 atoms 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3734598.44748417 -3734622.73574482 -3734622.73574482 Force two-norm initial, final = 7.8446005 0.19812569 Force max component initial, final = 0.3326887 0.0021078763 Final line search alpha, max atom move = 2.3841858e-07 5.0255686e-10 Iterations, force evaluations = 80 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.53 | 104.61 | 104.79 | 1.1 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.6413 | 4.8229 | 4.9055 | 4.9 | 4.37 Output | 0.125 | 0.12569 | 0.12766 | 0.3 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7588 | | | 0.69 Nlocal: 161820 ave 162120 max 161520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 70655.5 ave 70923 max 70381 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 2.26657e+07 ave 2.27049e+07 max 2.26264e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 90662700 Ave neighs/atom = 140.0672 Neighbor list builds = 0 Dangerous builds = 0 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 69 103 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 150.7 | 150.9 | 151.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 80 647280 0 314.13617 -3734622.7 0 -3734622.7 9748039.5 320.39554 318.87704 303.13593 125.8752 3.7600755 6.48309 81 647280 0 314.13617 -3734622.7 0 -3734622.7 9748039.5 320.39554 318.87704 303.13593 125.8752 3.7600755 6.48309 Loop time of 10.5035 on 4 procs for 1 steps with 647280 atoms 94.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3734622.73574504 -3734622.73574504 -3734622.73574504 Force two-norm initial, final = 3354.5905 3354.5905 Force max component initial, final = 1949.366 1949.366 Final line search alpha, max atom move = 7.6441065e-16 1.4901161e-12 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6754 | 7.6918 | 7.7094 | 0.5 | 73.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3674 | 0.38362 | 0.39871 | 2.1 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.428 | | | 23.12 Nlocal: 161820 ave 162330 max 161310 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 70621 ave 71127 max 70111 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 2.26629e+07 ave 2.27329e+07 max 2.25928e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 90651600 Ave neighs/atom = 140.05006 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:09