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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (214.08961 322.50783 64.486858) with tilt (0 -0.40541871 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms reading velocities ... 324576 velocities read_data CPU = 1.181 seconds Changing box ... triclinic box = (0 0 0) to (214.08961 322.50783 64.486858) with tilt (0 -0.40541871 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/SM_066295357485_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 46 69 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 100.1 | 100.5 | 100.8 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 324576 0 145.46218 -1865984.3 0 -1865984.3 4452532.4 636.73172 261.94606 -462.29123 263.40331 11.160846 -0.66232118 1 324576 0 142.30195 -1865990.4 0 -1865990.4 4452532.4 621.43085 248.14915 -442.67417 264.2674 6.9328739 1.7589282 2 324576 0 137.34593 -1865993.9 0 -1865993.9 4452532.4 610.47805 233.11071 -431.55096 271.77897 1.0053721 6.7756861 3 324576 0 133.35248 -1865996.8 0 -1865996.8 4452532.4 601.73317 222.09107 -423.7668 278.22646 -3.7716636 10.924107 4 324576 0 130.94262 -1865998.4 0 -1865998.4 4452532.4 598.54191 218.81503 -424.52909 278.57051 -4.0640206 11.446949 5 324576 0 128.7066 -1865999.4 0 -1865999.4 4452532.4 595.65254 214.38087 -423.91361 280.0876 -5.8762943 12.768602 6 324576 0 124.35138 -1866000.3 0 -1866000.3 4452532.4 595.07162 209.82027 -431.83777 284.66477 -8.5583116 14.379229 7 324576 0 120.3605 -1866001.6 0 -1866001.6 4452532.4 589.94092 199.87414 -428.73357 289.92998 -14.494726 16.97768 8 324576 0 119.46392 -1866002.6 0 -1866002.6 4452532.4 587.00664 195.01833 -423.63321 291.55505 -17.28205 17.893737 9 324576 0 119.18658 -1866003.2 0 -1866003.2 4452532.4 586.22985 191.74922 -420.41931 293.11882 -19.468887 18.143863 10 324576 0 119.68731 -1866003.6 0 -1866003.6 4452532.4 585.34496 188.72388 -415.00692 293.74398 -20.906697 17.724209 11 324576 0 118.51281 -1866004 0 -1866004 4452532.4 585.16124 186.37621 -415.99901 294.59321 -20.640088 16.643054 12 324576 0 116.63573 -1866004.3 0 -1866004.3 4452532.4 585.47263 183.53915 -419.1046 296.12005 -20.148216 15.426924 13 324576 0 116.28441 -1866004.5 0 -1866004.5 4452532.4 585.20328 182.68899 -419.03903 296.37226 -20.146503 15.321036 14 324576 0 116.59434 -1866004.7 0 -1866004.7 4452532.4 584.79074 181.91842 -416.92614 296.30434 -19.990317 15.06062 15 324576 0 116.03673 -1866004.9 0 -1866004.9 4452532.4 585.40019 179.88287 -417.17288 297.73102 -18.831173 13.935126 16 324576 0 115.51563 -1866005.1 0 -1866005.1 4452532.4 585.66498 175.98861 -415.10671 299.60888 -16.496499 11.766705 17 324576 0 114.76791 -1866005.6 0 -1866005.6 4452532.4 584.70757 172.51721 -412.92105 299.88544 -15.1735 10.225657 18 324576 0 113.45077 -1866006 0 -1866006 4452532.4 584.98172 170.06859 -414.69801 300.39868 -14.221672 8.9341665 19 324576 0 113.08154 -1866006.1 0 -1866006.1 4452532.4 585.11138 169.52197 -415.38874 300.39815 -14.030181 8.5964757 20 324576 0 112.49735 -1866006.2 0 -1866006.2 4452532.4 586.78925 168.09067 -417.38786 300.03481 -13.399228 6.9808963 21 324576 0 112.34213 -1866006.5 0 -1866006.5 4452532.4 588.14646 165.66153 -416.78161 299.0525 -12.063804 4.5857155 22 324576 0 112.75634 -1866006.7 0 -1866006.7 4452532.4 588.45494 164.53399 -414.71991 298.68486 -11.450635 3.8689289 23 324576 0 113.03979 -1866006.8 0 -1866006.8 4452532.4 589.26498 163.66209 -413.80771 298.63244 -10.890881 3.2057682 24 324576 0 112.91039 -1866007 0 -1866007 4452532.4 589.45226 163.08642 -413.80752 298.64747 -10.655241 2.9205978 25 324576 0 112.51518 -1866007.1 0 -1866007.1 4452532.4 590.8293 161.86339 -415.14716 299.00605 -10.005203 2.5522447 26 324576 0 112.87756 -1866007.3 0 -1866007.3 4452532.4 595.5434 157.26269 -414.17341 299.55143 -6.7314438 1.4523451 27 324576 0 114.34297 -1866007.9 0 -1866007.9 4452532.4 598.25574 152.61449 -407.84132 300.04188 -2.6971438 1.2306599 28 324576 0 115.30381 -1866008.6 0 -1866008.6 4452532.4 601.14413 148.00827 -403.24097 302.53847 2.5410136 1.5009607 29 324576 0 116.03975 -1866009 0 -1866009 4452532.4 602.43102 145.55549 -399.86726 304.21083 5.6390739 1.2778887 30 324576 0 116.09188 -1866009.2 0 -1866009.2 4452532.4 602.94801 143.94767 -398.62005 305.06852 7.0105457 0.93656749 31 324576 0 115.85614 -1866009.3 0 -1866009.3 4452532.4 602.94484 142.65807 -398.0345 305.33943 7.7222331 0.74803035 32 324576 0 115.54463 -1866009.4 0 -1866009.4 4452532.4 603.08226 141.42214 -397.87053 305.67668 8.3093507 0.78612101 33 324576 0 114.99931 -1866009.5 0 -1866009.5 4452532.4 603.11054 139.86747 -397.98009 306.36629 8.9872792 0.89925483 34 324576 0 114.57042 -1866009.6 0 -1866009.6 4452532.4 603.16175 137.77592 -397.22642 307.1208 9.7189508 1.4509425 35 324576 0 114.25703 -1866009.7 0 -1866009.7 4452532.4 603.0689 135.63605 -395.93388 307.9333 10.293678 2.0844566 36 324576 0 113.8028 -1866009.8 0 -1866009.8 4452532.4 603.06685 133.32474 -394.9832 308.99775 10.843636 2.8992947 37 324576 0 113.38357 -1866009.8 0 -1866009.8 4452532.4 603.13742 132.36792 -395.35463 309.5011 11.058567 3.2429728 38 324576 0 112.81971 -1866009.9 0 -1866009.9 4452532.4 603.29561 131.06351 -395.9 310.18454 11.201678 3.5215687 39 324576 0 112.61083 -1866010 0 -1866010 4452532.4 603.27461 130.2381 -395.68021 310.34385 11.246204 3.7247955 40 324576 0 112.61643 -1866010 0 -1866010 4452532.4 603.31241 130.02962 -395.49272 310.28125 11.191921 3.7817645 41 324576 0 112.64142 -1866010 0 -1866010 4452532.4 603.38102 129.88702 -395.34378 310.21713 10.976704 3.6933216 42 324576 0 112.64003 -1866010.1 0 -1866010.1 4452532.4 603.67884 129.34816 -395.1069 310.13025 10.576778 3.6073328 43 324576 0 112.27092 -1866010.1 0 -1866010.1 4452532.4 604.06471 128.41906 -395.67102 310.34163 10.072226 3.2742698 44 324576 0 111.82519 -1866010.2 0 -1866010.2 4452532.4 604.39407 127.02358 -395.94209 310.48304 9.2329632 2.9623378 45 324576 0 111.35074 -1866010.3 0 -1866010.3 4452532.4 604.71533 125.03265 -395.69576 310.52294 8.117529 2.7974511 46 324576 0 110.76274 -1866010.4 0 -1866010.4 4452532.4 604.90644 123.4708 -396.08902 310.84213 7.3837673 2.9372621 47 324576 0 110.32819 -1866010.4 0 -1866010.4 4452532.4 604.87191 121.70781 -395.59517 311.11624 6.8876561 3.2179137 48 324576 0 109.41424 -1866010.5 0 -1866010.5 4452532.4 604.84508 119.05231 -395.65467 311.80037 6.1714641 3.6412895 49 324576 0 108.36857 -1866010.7 0 -1866010.7 4452532.4 604.54288 116.18951 -395.6267 312.41032 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-49.87624 -62.451484 504 324576 0 -102.41634 -1866030.4 0 -1866030.4 4452532.4 584.6344 -530.29365 -361.58978 606.8674 -49.875852 -62.451561 505 324576 0 -102.41843 -1866030.4 0 -1866030.4 4452532.4 584.63283 -530.29753 -361.5906 606.86822 -49.87561 -62.452937 506 324576 0 -102.4188 -1866030.4 0 -1866030.4 4452532.4 584.63219 -530.29969 -361.58889 606.86803 -49.875463 -62.455458 507 324576 0 -102.42001 -1866030.4 0 -1866030.4 4452532.4 584.6326 -530.30096 -361.59166 606.86811 -49.875398 -62.457472 508 324576 0 -102.42137 -1866030.4 0 -1866030.4 4452532.4 584.6335 -530.30199 -361.59562 606.86788 -49.876646 -62.4596 509 324576 0 -102.42163 -1866030.4 0 -1866030.4 4452532.4 584.63326 -530.30372 -361.59444 606.86732 -49.877521 -62.461755 510 324576 0 -102.42209 -1866030.4 0 -1866030.4 4452532.4 584.63262 -530.30555 -361.59334 606.86699 -49.877148 -62.463253 511 324576 0 -102.42387 -1866030.4 0 -1866030.4 4452532.4 584.63312 -530.30692 -361.59781 606.86724 -49.877087 -62.464124 512 324576 0 -102.42617 -1866030.4 0 -1866030.4 4452532.4 584.63345 -530.31157 -361.60039 606.86729 -49.878183 -62.466642 513 324576 0 -102.42635 -1866030.4 0 -1866030.4 4452532.4 584.63282 -530.31348 -361.59839 606.86721 -49.878177 -62.467382 514 324576 0 -102.42694 -1866030.4 0 -1866030.4 4452532.4 584.63267 -530.31374 -361.59973 606.86747 -49.877914 -62.467285 515 324576 0 -102.43075 -1866030.4 0 -1866030.4 4452532.4 584.62941 -530.32098 -361.60067 606.87045 -49.879676 -62.467391 516 324576 0 -102.44088 -1866030.4 0 -1866030.4 4452532.4 584.62272 -530.33689 -361.60848 606.87857 -49.880655 -62.464607 517 324576 0 -102.44722 -1866030.4 0 -1866030.4 4452532.4 584.61868 -530.34593 -361.6144 606.88386 -49.877548 -62.459626 518 324576 0 -102.45283 -1866030.4 0 -1866030.4 4452532.4 584.61491 -530.35753 -361.61588 606.88936 -49.875568 -62.454262 519 324576 0 -102.45548 -1866030.4 0 -1866030.4 4452532.4 584.61427 -530.36105 -361.61967 606.89159 -49.875432 -62.452828 520 324576 0 -102.45904 -1866030.4 0 -1866030.4 4452532.4 584.61165 -530.36489 -361.62389 606.89304 -49.877109 -62.457255 521 324576 0 -102.46341 -1866030.4 0 -1866030.4 4452532.4 584.60769 -530.37118 -361.62674 606.89515 -49.879478 -62.463849 522 324576 0 -102.46412 -1866030.4 0 -1866030.4 4452532.4 584.60684 -530.37394 -361.62526 606.89627 -49.879477 -62.464973 523 324576 0 -102.46499 -1866030.4 0 -1866030.4 4452532.4 584.60675 -530.37508 -361.62664 606.89731 -49.878751 -62.464775 524 324576 0 -102.46581 -1866030.4 0 -1866030.4 4452532.4 584.60661 -530.37558 -361.62844 606.8981 -49.878279 -62.464272 525 324576 0 -102.46592 -1866030.4 0 -1866030.4 4452532.4 584.60645 -530.37623 -361.62799 606.89844 -49.878285 -62.464042 526 324576 0 -102.46711 -1866030.4 0 -1866030.4 4452532.4 584.60582 -530.37825 -361.62889 606.89976 -49.877864 -62.463238 527 324576 0 -102.46964 -1866030.4 0 -1866030.4 4452532.4 584.60411 -530.38244 -361.63059 606.90246 -49.87695 -62.461773 528 324576 0 -102.47202 -1866030.4 0 -1866030.4 4452532.4 584.60191 -530.38646 -361.63152 606.90481 -49.876172 -62.461024 529 324576 0 -102.47643 -1866030.4 0 -1866030.4 4452532.4 584.59805 -530.39385 -361.6335 606.90874 -49.875363 -62.461319 530 324576 0 -102.47839 -1866030.4 0 -1866030.4 4452532.4 584.59726 -530.39659 -361.63585 606.91042 -49.875879 -62.462007 531 324576 0 -102.47955 -1866030.4 0 -1866030.4 4452532.4 584.5968 -530.39839 -361.63706 606.91143 -49.876539 -62.462788 532 324576 0 -102.48052 -1866030.4 0 -1866030.4 4452532.4 584.59591 -530.4004 -361.63706 606.91206 -49.876697 -62.463791 533 324576 0 -102.4829 -1866030.4 0 -1866030.4 4452532.4 584.59457 -530.40383 -361.63944 606.91335 -49.876916 -62.465229 534 324576 0 -102.48707 -1866030.4 0 -1866030.4 4452532.4 584.59267 -530.40981 -361.64405 606.91566 -49.877857 -62.467015 535 324576 0 -102.49147 -1866030.4 0 -1866030.4 4452532.4 584.58986 -530.41833 -361.64594 606.91848 -49.878651 -62.468742 536 324576 0 -102.49848 -1866030.4 0 -1866030.4 4452532.4 584.58572 -530.42867 -361.6525 606.92312 -49.878062 -62.469607 537 324576 0 -102.52512 -1866030.4 0 -1866030.4 4452532.4 584.57045 -530.46718 -361.67863 606.94222 -49.875617 -62.47252 538 324576 0 -102.57187 -1866030.4 0 -1866030.4 4452532.4 584.54071 -530.54602 -361.7103 606.97864 -49.875326 -62.481834 539 324576 0 -102.64826 -1866030.4 0 -1866030.4 4452532.4 584.49137 -530.67266 -361.76351 607.03831 -49.877991 -62.499264 540 324576 0 -102.73581 -1866030.4 0 -1866030.4 4452532.4 584.43628 -530.8002 -361.8435 607.10255 -49.879576 -62.517646 541 324576 0 -102.85079 -1866030.4 0 -1866030.4 4452532.4 584.35559 -530.98816 -361.9198 607.1915 -49.884069 -62.544076 542 324576 0 -102.89953 -1866030.4 0 -1866030.4 4452532.4 584.32242 -531.0711 -361.9499 607.23186 -49.884621 -62.550518 543 324576 0 -102.91518 -1866030.4 0 -1866030.4 4452532.4 584.31633 -531.08778 -361.9741 607.24656 -49.878306 -62.540338 544 324576 0 -102.92276 -1866030.4 0 -1866030.4 4452532.4 584.30971 -531.10382 -361.97418 607.25713 -49.873296 -62.53141 545 324576 0 -102.922 -1866030.4 0 -1866030.4 4452532.4 584.30734 -531.10792 -361.96542 607.25849 -49.873103 -62.530123 546 324576 0 -102.92331 -1866030.4 0 -1866030.4 4452532.4 584.30678 -531.10743 -361.96927 607.25976 -49.872829 -62.528741 547 324576 0 -102.92275 -1866030.4 0 -1866030.4 4452532.4 584.30307 -531.11098 -361.96034 607.26299 -49.872462 -62.524619 548 324576 0 -102.92407 -1866030.4 0 -1866030.4 4452532.4 584.30032 -531.1125 -361.96002 607.26724 -49.870991 -62.518907 549 324576 0 -102.9251 -1866030.4 0 -1866030.4 4452532.4 584.30086 -531.11152 -361.96463 607.26814 -49.869866 -62.51729 550 324576 0 -102.92486 -1866030.4 0 -1866030.4 4452532.4 584.3008 -531.11207 -361.96331 607.26865 -49.869205 -62.516171 551 324576 0 -102.92505 -1866030.4 0 -1866030.4 4452532.4 584.30059 -531.11303 -361.96271 607.2701 -49.868141 -62.513382 552 324576 0 -102.92548 -1866030.4 0 -1866030.4 4452532.4 584.30021 -531.1135 -361.96313 607.2711 -49.867452 -62.511468 553 324576 0 -102.92586 -1866030.4 0 -1866030.4 4452532.4 584.29954 -531.11399 -361.96313 607.27161 -49.867302 -62.510574 554 324576 0 -102.92592 -1866030.4 0 -1866030.4 4452532.4 584.29934 -531.11434 -361.96275 607.27183 -49.867316 -62.510294 555 324576 0 -102.92606 -1866030.4 0 -1866030.4 4452532.4 584.29923 -531.11443 -361.96298 607.27198 -49.867313 -62.510134 556 324576 0 -102.92652 -1866030.4 0 -1866030.4 4452532.4 584.29848 -531.11588 -361.96216 607.27312 -49.867048 -62.508601 557 324576 0 -102.92785 -1866030.4 0 -1866030.4 4452532.4 584.29751 -531.11653 -361.96453 607.27436 -49.866774 -62.506851 558 324576 0 -102.93188 -1866030.4 0 -1866030.4 4452532.4 584.29371 -531.12223 -361.96713 607.28 -49.865031 -62.497971 559 324576 0 -102.93361 -1866030.4 0 -1866030.4 4452532.4 584.29137 -531.12733 -361.96487 607.28367 -49.863759 -62.491837 560 324576 0 -102.93521 -1866030.4 0 -1866030.4 4452532.4 584.29005 -531.12953 -361.96614 607.28532 -49.863232 -62.488864 561 324576 0 -102.93617 -1866030.4 0 -1866030.4 4452532.4 584.28976 -531.13054 -361.96773 607.28576 -49.86316 -62.487978 562 324576 0 -102.94064 -1866030.4 0 -1866030.4 4452532.4 584.28809 -531.13719 -361.97281 607.28735 -49.863761 -62.484869 563 324576 0 -102.94293 -1866030.4 0 -1866030.4 4452532.4 584.28667 -531.14133 -361.97413 607.28803 -49.864606 -62.484057 564 324576 0 -102.94444 -1866030.4 0 -1866030.4 4452532.4 584.28567 -531.14319 -361.97579 607.28839 -49.865511 -62.484991 565 324576 0 -102.94599 -1866030.4 0 -1866030.4 4452532.4 584.28462 -531.14535 -361.97725 607.28895 -49.866669 -62.486146 566 324576 0 -102.9459 -1866030.4 0 -1866030.4 4452532.4 584.28472 -531.14571 -361.9767 607.28916 -49.866701 -62.485945 567 324576 0 -102.94599 -1866030.4 0 -1866030.4 4452532.4 584.28476 -531.1459 -361.97684 607.28938 -49.86655 -62.485698 568 324576 0 -102.94614 -1866030.4 0 -1866030.4 4452532.4 584.28461 -531.14591 -361.97713 607.28948 -49.866397 -62.485635 569 324576 0 -102.9462 -1866030.4 0 -1866030.4 4452532.4 584.28428 -531.1467 -361.97618 607.28994 -49.866402 -62.485728 570 324576 0 -102.94639 -1866030.4 0 -1866030.4 4452532.4 584.28411 -531.1471 -361.97618 607.29026 -49.866381 -62.485819 571 324576 0 -102.94654 -1866030.4 0 -1866030.4 4452532.4 584.28413 -531.14702 -361.97675 607.2903 -49.866368 -62.485874 572 324576 0 -102.94666 -1866030.4 0 -1866030.4 4452532.4 584.28411 -531.14708 -361.97702 607.29036 -49.866399 -62.486001 573 324576 0 -102.94695 -1866030.4 0 -1866030.4 4452532.4 584.28377 -531.14819 -361.97643 607.29075 -49.866669 -62.48706 574 324576 0 -102.94828 -1866030.4 0 -1866030.4 4452532.4 584.28307 -531.14977 -361.97814 607.29167 -49.866979 -62.489082 575 324576 0 -102.9491 -1866030.4 0 -1866030.4 4452532.4 584.28257 -531.15106 -361.9788 607.29233 -49.867142 -62.49039 576 324576 0 -102.94919 -1866030.4 0 -1866030.4 4452532.4 584.2825 -531.15128 -361.97877 607.29243 -49.867158 -62.490559 577 324576 0 -102.94918 -1866030.4 0 -1866030.4 4452532.4 584.28245 -531.15149 -361.9785 607.29248 -49.86713 -62.490587 578 324576 0 -102.94939 -1866030.4 0 -1866030.4 4452532.4 584.28236 -531.15192 -361.9786 607.29263 -49.866989 -62.490769 579 324576 0 -102.94951 -1866030.4 0 -1866030.4 4452532.4 584.28232 -531.15197 -361.97889 607.29268 -49.866967 -62.490869 580 324576 0 -102.94951 -1866030.4 0 -1866030.4 4452532.4 584.28232 -531.15197 -361.97889 607.29268 -49.866967 -62.490869 Loop time of 1399.1 on 4 procs for 580 steps with 324576 atoms 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1865984.29833222 -1866030.3599069 -1866030.3599069 Force two-norm initial, final = 10.193738 0.0021333573 Force max component initial, final = 0.56803223 2.815249e-05 Final line search alpha, max atom move = 0.001953125 5.4985332e-08 Iterations, force evaluations = 580 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1372.2 | 1382.4 | 1391.6 | 19.3 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.9389 | 14.079 | 24.27 | 191.0 | 1.01 Output | 0.41595 | 0.41984 | 0.43044 | 0.9 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.177 | | | 0.16 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 56388.5 ave 57095 max 55683 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.0035e+07 ave 1.01535e+07 max 9.91454e+06 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 40139808 Ave neighs/atom = 123.66844 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 580 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) = 100.4 | 100.6 | 100.8 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 580 324576 0 -102.94951 -1866030.4 0 -1866030.4 4452532.4 584.28232 -531.15197 -361.97889 607.29268 -49.866967 -62.490869 581 324576 0 38.938217 -1866030.6 0 -1866030.6 4452297 327.29725 -104.2062 -106.2764 603.15282 296.48328 213.93984 582 324576 0 143.42024 -1866030.8 0 -1866030.8 4452123.5 54.703517 266.69748 108.85971 590.30368 42.256034 123.20689 583 324576 0 72.729599 -1866030.8 0 -1866030.8 4452240.6 10.670062 166.66407 40.854668 567.12931 -80.084773 -39.678095 584 324576 0 -33.111271 -1866030.9 0 -1866030.9 4452416 -47.892665 7.119822 -58.56097 518.45633 55.370653 -58.113227 585 324576 0 -102.00503 -1866031 0 -1866031 4452530 -46.59391 -138.63384 -120.78735 422.89829 -53.591101 2.7601923 586 324576 0 -34.211954 -1866031 0 -1866031 4452417.3 46.59969 -99.488476 -49.747076 331.98093 131.89267 101.63159 587 324576 0 37.725056 -1866031.1 0 -1866031.1 4452297.7 135.1308 -45.760421 23.804787 242.31836 136.38269 90.704367 588 324576 0 32.53517 -1866031.1 0 -1866031.1 4452306.3 124.81673 -45.144686 17.933463 239.94628 41.389036 36.54517 589 324576 0 24.613288 -1866031.1 0 -1866031.1 4452319.4 108.33865 -43.971086 9.4723033 236.73729 -7.212889 4.4789221 590 324576 0 -39.435903 -1866031.1 0 -1866031.1 4452425.4 -39.138268 -22.91582 -56.253622 201.87744 40.525042 -15.911082 591 324576 0 -38.654314 -1866031.1 0 -1866031.1 4452424 -62.122911 0.79718468 -54.637216 182.64717 -35.592054 -28.194446 592 324576 0 -7.4451854 -1866031.2 0 -1866031.2 4452372.1 -56.40355 52.339834 -18.271841 141.7572 -19.847587 35.425216 593 324576 0 8.2659735 -1866031.2 0 -1866031.2 4452346 -26.422553 48.741629 2.4788441 118.81703 45.069885 3.4648649 594 324576 0 18.060229 -1866031.2 0 -1866031.2 4452329.7 3.2274206 34.317548 16.635719 95.250532 18.084488 -48.077676 595 324576 0 10.936333 -1866031.2 0 -1866031.2 4452341.4 7.6331771 14.949326 10.226496 82.854581 -21.540223 -14.110487 596 324576 0 4.5143563 -1866031.2 0 -1866031.2 4452352.1 5.5328159 4.3263795 3.6838735 76.697679 8.5315025 18.604396 597 324576 0 -18.412905 -1866031.2 0 -1866031.2 4452390 -4.3811997 -29.32741 -21.530107 52.861641 20.422475 29.478625 598 324576 0 -18.998932 -1866031.2 0 -1866031.2 4452390.9 -3.308898 -30.958439 -22.729458 47.172896 -1.07789 10.812729 599 324576 0 -5.6815395 -1866031.2 0 -1866031.2 4452368.8 5.8120508 -13.600612 -9.2560577 45.339969 -1.6499892 -5.6307597 600 324576 0 7.2063881 -1866031.2 0 -1866031.2 4452347.5 11.31972 6.1302653 4.1691794 40.665003 12.332451 9.0605918 601 324576 0 23.973249 -1866031.2 0 -1866031.2 4452319.6 15.437781 34.568102 21.913864 31.172695 -1.8542817 11.039829 602 324576 0 7.3024409 -1866031.2 0 -1866031.2 4452347.2 -5.2356607 20.409948 6.7330357 20.85087 -9.5206196 -15.632638 603 324576 0 -2.7600661 -1866031.2 0 -1866031.2 4452363.9 -15.08876 9.30854 -2.4999779 15.376196 4.1069373 -11.572504 604 324576 0 -4.0431302 -1866031.2 0 -1866031.2 4452366 -12.447525 3.9270485 -3.6089144 12.477102 0.45258484 3.7768156 605 324576 0 -1.2271605 -1866031.2 0 -1866031.2 4452361.3 -5.3852717 2.5957908 -0.89200048 10.627366 -3.6355454 0.84408587 606 324576 0 0.059762438 -1866031.2 0 -1866031.2 4452359.2 -2.1071715 1.9743806 0.31207825 9.7077328 0.40721273 0.73514648 607 324576 0 0.37315083 -1866031.2 0 -1866031.2 4452358.6 0.76993026 0.16021889 0.18930332 8.009037 -1.8303545 -2.8213159 608 324576 0 0.48748123 -1866031.2 0 -1866031.2 4452358.5 3.0034659 -1.4598255 -0.081196641 6.3488459 0.017540366 -2.4141461 609 324576 0 0.10413147 -1866031.2 0 -1866031.2 4452359.1 1.8494858 -1.1070078 -0.43008358 6.0577658 0.93170839 1.9032415 610 324576 0 0.10041976 -1866031.2 0 -1866031.2 4452359.1 1.8360507 -1.1014965 -0.43329492 6.0534974 0.91140874 1.9086284 611 324576 0 0.075242094 -1866031.2 0 -1866031.2 4452359.1 1.6572266 -0.98305871 -0.44844157 5.9681903 -0.32105456 0.56136693 612 324576 0 -0.046089439 -1866031.2 0 -1866031.2 4452359.3 0.61583601 -0.2941948 -0.45990954 5.4003779 1.3447289 -0.96397905 613 324576 0 -0.11790075 -1866031.2 0 -1866031.2 4452359.4 -0.21115414 0.29569568 -0.43824378 4.8095254 0.26607787 -1.8358297 614 324576 0 -0.11790075 -1866031.2 0 -1866031.2 4452359.4 -0.21115414 0.29569568 -0.43824378 4.8095254 0.26607787 -1.8358297 Loop time of 103.282 on 4 procs for 34 steps with 324576 atoms 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1866030.3599069 -1866031.18620757 -1866031.18620757 Force two-norm initial, final = 2809.8598 19.541836 Force max component initial, final = 1623.7511 16.93968 Final line search alpha, max atom move = 2.3637809e-11 4.0041691e-10 Iterations, force evaluations = 34 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.67 | 101.1 | 101.51 | 3.5 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30537 | 0.71876 | 1.15 | 41.7 | 0.70 Output | 0.022054 | 0.02224 | 0.022748 | 0.2 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.441 | | | 1.40 Nlocal: 81144 ave 81648 max 80640 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 56250.5 ave 56968 max 55493 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.00372e+07 ave 1.01101e+07 max 9.93679e+06 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 40148664 Ave neighs/atom = 123.69573 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:25:05