========================================== SLURM_CLUSTER_NAME = param-shakti SLURM_JOB_ACCOUNT = monojitch SLURM_JOB_ID = 710949 SLURM_JOB_NAME = cantor_diff_conc SLURM_JOB_NODELIST = cn[167-170,205-206,290-293,296] SLURM_JOB_USER = 20ch91r06 SLURM_JOB_UID = 6357 SLURM_JOB_PARTITION = standard-low SLURM_TASK_PID = 23182 SLURM_SUBMIT_DIR = /scratch/20ch91r06/taban/Elastic_modulus/elastic_cr5mn35 SLURM_CPUS_ON_NODE = 6 SLURM_NTASKS = 40 SLURM_TASK_PID = 23182 ========================================== LAMMPS (7 Aug 2019) using 2 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (0 0 0) to (17.95 17.95 17.95) 4 by 2 by 5 MPI processor grid reading atoms ... 500 atoms read_data CPU = 0.0497861 secs Replicating atoms ... orthogonal box = (0 0 0) to (17.95 17.95 17.95) 4 by 2 by 5 MPI processor grid 500 atoms replicate CPU = 0.00934482 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/nsq stencil: none bin: none (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.76 | 11.09 Mbytes Step Temp PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume 0 0 -1954.5438 583.58934 564.69368 593.62466 592.44968 9.0183067 0.24109184 -7.4535126 17.95 17.95 17.95 5783.5349 1 0 -1954.5582 561.08818 542.31071 571.04052 569.91331 9.0160767 0.24878027 -7.4684824 17.951708 17.951795 17.951791 5785.2408 2 0 -1954.5719 538.63252 519.97647 548.50035 547.42073 9.0138456 0.25643994 -7.4834024 17.953412 17.95359 17.953583 5786.9461 3 0 -1954.5851 516.22316 497.69201 526.00483 524.97264 9.0116136 0.26407069 -7.4982734 17.955114 17.955385 17.955374 5788.6508 4 0 -1954.5978 493.86098 475.45848 503.55469 502.56975 9.009381 0.27167253 -7.5130965 17.956812 17.95718 17.957166 5790.3548 5 0 -1954.6099 471.54677 453.27699 481.15059 480.21271 9.0071487 0.27924651 -7.5278736 17.958507 17.958975 17.958957 5792.0579 6 0 -1954.6214 449.28166 431.14902 458.79349 457.90248 9.004917 0.28679262 -7.5426059 17.960198 17.96077 17.960749 5793.7602 7 0 -1954.6324 427.06699 409.07629 436.4845 435.64018 9.0026863 0.2943106 -7.5572945 17.961885 17.962565 17.96254 5795.4615 8 0 -1954.6428 404.90425 387.06075 414.22493 413.42709 9.0004556 0.3018002 -7.5719413 17.963567 17.96436 17.964332 5797.1616 9 0 -1954.6527 382.79523 365.1047 392.01629 391.2647 8.9982078 0.30926083 -7.5865524 17.965245 17.966155 17.966123 5798.8605 10 0 -1954.6621 360.74198 343.2108 369.86037 369.15477 8.9959157 0.3166916 -7.6011366 17.966917 17.96795 17.967915 5800.5579 11 0 -1954.6709 338.74691 321.38217 347.75923 347.09932 8.9935522 0.32409157 -7.6157029 17.968582 17.969745 17.969707 5802.2537 12 0 -1954.6791 316.81285 299.62246 325.71532 325.10077 8.991091 0.33145979 -7.6302609 17.970241 17.97154 17.971498 5803.9477 13 0 -1954.6868 294.94316 277.93601 303.73152 303.16195 8.9885057 0.33879523 -7.6448203 17.971893 17.973335 17.97329 5805.6395 14 0 -1954.694 273.14189 256.32806 281.81132 281.2863 8.9857712 0.34609682 -7.6593915 17.973535 17.97513 17.975081 5807.3288 15 0 -1954.7006 251.41395 234.80494 259.95892 259.47799 8.9828627 0.35336338 -7.6739854 17.975168 17.976925 17.976873 5809.0153 16 0 -1954.7067 229.76539 213.37448 238.17952 237.74218 8.9797567 0.36059367 -7.6886139 17.97679 17.97872 17.978665 5810.6985 17 0 -1954.7123 208.20382 192.04648 216.47966 216.08533 8.9764306 0.36778626 -7.7032902 17.978398 17.980515 17.980456 5812.3777 18 0 -1954.7174 186.73895 170.83347 194.86766 194.51571 8.9728639 0.37493956 -7.7180291 17.979991 17.98231 17.982248 5814.0522 19 0 -1954.7219 165.38345 149.75183 173.35441 173.04413 8.9690382 0.38205173 -7.7328477 17.981564 17.984105 17.98404 5815.721 20 0 -1954.7259 144.15439 128.82355 151.95451 151.68511 8.9649381 0.38912059 -7.7477667 17.983115 17.9859 17.985832 5817.3826 21 0 -1954.7295 123.07542 108.07915 130.68828 130.45883 8.9605535 0.39614344 -7.7628122 17.984637 17.987695 17.987624 5819.0352 22 0 -1954.7326 102.1808 87.562824 109.58507 109.39451 8.9558815 0.4031169 -7.7780189 17.986122 17.98949 17.989415 5820.6761 23 0 -1954.7352 81.522862 67.342041 88.689755 88.53679 8.9509322 0.41003657 -7.7934362 17.987556 17.991285 17.991207 5822.3011 24 0 -1954.7374 61.187483 47.527587 68.075935 67.958927 8.9457392 0.41689643 -7.8091422 17.98892 17.99308 17.992999 5823.9033 25 0 -1954.7394 41.330854 28.320829 47.877514 47.79422 8.9403857 0.42368882 -7.8252735 17.990173 17.994875 17.994791 5825.4703 26 0 -1954.7411 22.285479 10.150241 28.379632 28.326564 8.9350788 0.43040318 -7.8421146 17.991235 17.99667 17.996583 5826.9755 27 0 -1954.7431 4.9830113 -5.783878 10.381318 10.351593 8.9304514 0.43703298 -7.8604599 17.991877 17.998465 17.998375 5828.3449 28 0 -1954.7478 -5.5816806 -13.048922 -1.8326028 -1.8635171 8.9300965 0.44375163 -7.884619 17.990877 18.00026 18.000165 5829.1816 29 0 -1954.7515 3.5468069 -2.066448 6.3815171 6.3253516 8.9366907 0.44433052 -7.8888176 17.989082 18.000043 17.999943 5828.458 30 0 -1954.7591 -8.4703996 -11.231234 -7.0687265 -7.111238 8.9401777 0.45657637 -7.9133529 17.988449 18.001838 18.001722 5829.4102 31 0 -1954.7635 7.6217749 5.7083294 8.6140176 8.5429778 8.9512412 0.45706822 -7.9086921 17.986654 18.00077 18.000648 5828.1349 32 0 -1954.7696 -11.465193 -12.565648 -10.898376 -10.931554 8.9520165 0.47177156 -7.9279656 17.987751 18.002565 18.002426 5829.6475 33 0 -1954.774 8.080282 7.3291248 8.4891039 8.4226172 8.9650177 0.47171995 -7.9187207 17.985956 18.001075 18.00093 5828.0985 34 0 -1954.7806 -12.606965 -13.00756 -12.393856 -12.419479 8.9661563 0.48827269 -7.9372624 17.987444 18.00287 18.002708 5829.7381 35 0 -1954.785 8.4536738 8.1840884 8.6194968 8.5574362 8.9801834 0.48802159 -7.9259851 17.985649 18.001193 18.001027 5828.069 36 0 -1954.7917 -13.007765 -13.148723 -12.926667 -12.947906 8.9812027 0.50530153 -7.9441732 17.987327 18.002988 18.002806 5829.7701 37 0 -1954.7962 8.6487876 8.5530525 8.7262963 8.667014 8.9958084 0.50501215 -7.9320745 17.985532 18.001239 18.001052 5828.0538 38 0 -1954.8029 -13.10896 -13.160416 -13.073628 -13.092836 8.9965656 0.52251602 -7.950164 17.987281 18.003034 18.002832 5829.7784 39 0 -1954.8074 8.7620446 8.724996 8.8095142 8.7516236 9.0115327 0.52222464 -7.9377374 17.985486 18.001257 18.001052 5828.0451 40 0 -1954.8141 -13.098422 -13.120221 -13.078295 -13.096749 9.0119753 0.53975422 -7.9558311 17.98726 18.003052 18.002833 5829.7779 41 0 -1954.8186 8.8455417 8.8277228 8.8830872 8.825815 9.02722 0.53947094 -7.9432585 17.985465 18.001267 18.001044 5828.0389 42 0 -1954.8251 -13.04899 -13.061117 -13.033782 -13.052072 9.0273283 0.55695579 -7.9613924 17.987248 18.003062 18.002825 5829.7745 43 0 -1954.8297 8.9193364 8.9077648 8.9536285 8.8966161 9.0428222 0.55668402 -7.9487359 17.985453 18.001274 18.001033 5828.0336 44 0 -1954.8362 -12.98632 -12.9953 -12.972644 -12.991016 9.0425887 0.57410119 -7.9669226 17.987238 18.003069 18.002814 5829.7701 45 0 -1954.8407 8.9902694 8.9807398 9.0234858 8.9665827 9.058324 0.5738422 -7.9542024 17.985443 18.001281 18.001021 5828.0286 46 0 -1954.8471 -12.919028 -12.926975 -12.905778 -12.924331 9.0577452 0.5911851 -7.9724468 17.987229 18.003076 18.002802 5829.7654 47 0 -1954.8517 9.0605603 9.0517165 9.0934086 9.0365557 9.0737207 0.59093953 -7.959669 17.985434 18.001286 18.001009 5828.0237 48 0 -1954.858 -12.849958 -12.857555 -12.836772 -12.855545 9.0727948 0.60820699 -7.9779737 17.98722 18.003081 18.00279 5829.7607 49 0 -1954.8626 9.130914 9.1223185 9.1636242 9.1067993 9.0890115 0.60797525 -7.9651402 17.985425 18.001292 18.000997 5828.0189 50 0 -1954.8689 -12.780044 -12.787505 -12.766813 -12.785813 9.0877371 0.62516783 -7.9835067 17.987212 18.003087 18.002779 5829.756 51 0 -1954.8734 9.2015672 9.1930986 9.2341936 9.1774092 9.1041967 0.6249503 -7.9706177 17.985417 18.001298 18.000985 5828.0142 52 0 -1954.8796 -12.709638 -12.71702 -12.696337 -12.715557 9.1025726 0.6420692 -7.9890477 17.987204 18.003093 18.002767 5829.7514 53 0 -1954.8842 9.2725626 9.2641799 9.3051338 9.2483743 9.119277 0.64186621 -7.9761026 17.985409 18.001304 18.000973 5828.0096 54 0 -1954.8903 -12.638803 -12.646114 -12.625404 -12.644893 9.1173021 0.65891277 -7.9945976 17.987196 18.003099 18.002755 5829.7468 55 0 -1954.8949 9.3439587 9.3356572 9.3764931 9.319726 9.1342533 0.65872464 -7.9815958 17.985401 18.00131 18.000961 5828.005 56 0 -1954.901 -12.567511 -12.574776 -12.554003 -12.573755 9.1319264 0.67570016 -8.0001572 17.987187 18.003105 18.002743 5829.7423 57 0 -1954.9055 9.4157594 9.4075104 9.4482631 9.3915047 9.1491266 0.67552728 -7.9870981 17.985392 18.001316 18.000949 5828.0005 58 0 -1954.9115 -12.495796 -12.503032 -12.482175 -12.502183 9.1464466 0.69243308 -8.0057275 17.987179 18.003111 18.002731 5829.7378 59 0 -1954.9161 9.4879424 9.4797351 9.5204173 9.4636748 9.1638976 0.69227583 -7.9926106 17.985384 18.001322 18.000938 5827.996 60 0 -1954.922 -12.423695 -12.430906 -12.409958 -12.430221 9.1608633 0.70911334 -8.0113094 17.987172 18.003117 18.00272 5829.7334 61 0 -1954.9266 9.560497 9.5523275 9.5929436 9.53622 9.1785672 0.70897207 -7.9981341 17.985377 18.001328 18.000926 5827.9916 62 0 -1954.9325 -12.351222 -12.35841 -12.33737 -12.357887 9.1751775 0.72574269 -8.0169036 17.987164 18.003123 18.002708 5829.7291 63 0 -1954.9371 9.6334174 9.6252896 9.66583 9.6091327 9.1931364 0.72561778 -8.0036696 17.985369 18.001334 18.000914 5827.9873 64 0 -1954.9429 -12.2784 -12.285529 -12.264467 -12.285205 9.18939 0.74232279 -8.022511 17.987156 18.003129 18.002697 5829.7248 65 0 -1954.9475 9.7067594 9.6987125 9.7390976 9.6824682 9.2076059 0.74221473 -8.0092178 17.985361 18.00134 18.000903 5827.983 66 0 -1954.9532 -12.205273 -12.212352 -12.191249 -12.212218 9.2035019 0.75885539 -8.0281324 17.987148 18.003135 18.002685 5829.7206 67 0 -1954.9578 9.7804008 9.7724056 9.8126927 9.7561039 9.2219768 0.75876461 -8.0147794 17.985353 18.001346 18.000891 5827.9788 68 0 -1954.9635 -12.131772 -12.138819 -12.117639 -12.138858 9.2175139 0.77534211 -8.0337686 17.987141 18.003141 18.002674 5829.7164 69 0 -1954.9681 9.8543722 9.8464172 9.8866287 9.8300707 9.2362501 0.77526905 -8.0203553 17.985346 18.001352 18.00088 5827.9747 70 0 -1954.9738 -12.057907 -12.064928 -12.043659 -12.065134 9.2314271 0.79178459 -8.0394205 17.987133 18.003147 18.002663 5829.7123 71 0 -1954.9784 9.9286916 9.9207726 9.9609159 9.9043863 9.2504265 0.79172956 -8.0259464 17.985338 18.001358 18.000869 5827.9706 72 0 -1954.9839 -11.983683 -11.990685 -11.969317 -11.991048 9.2452424 0.80818438 -8.0450889 17.987126 18.003153 18.002651 5829.7083 73 0 -1954.9886 10.003354 9.9954574 10.035547 9.9790581 9.264507 0.80814783 -8.0315536 17.985331 18.001364 18.000857 5827.9665 74 0 -1954.9941 -11.909115 -11.916105 -11.89463 -11.916609 9.2589606 0.82454305 -8.0507745 17.987119 18.003159 18.00264 5829.7043 75 0 -1954.9987 10.078338 10.070466 10.110498 10.054049 9.2784923 0.82452548 -8.0371778 17.985324 18.001371 18.000846 5827.9625 76 0 -1955.0041 -11.834225 -11.841197 -11.819621 -11.841858 9.2725826 0.84086238 -8.0564784 17.987111 18.003166 18.002629 5829.7003 77 0 -1955.0088 10.15366 10.145818 10.185788 10.129373 9.2923834 0.84086426 -8.0428198 17.985316 18.001377 18.000835 5827.9586 78 0 -1955.0142 -11.758998 -11.765947 -11.744274 -11.766773 9.2861094 0.85714416 -8.0622011 17.987104 18.003172 18.002618 5829.6965 79 0 -1955.0188 10.229329 10.22152 10.261424 10.205044 9.3061812 0.85716597 -8.0484804 17.985309 18.001383 18.000824 5827.9548 80 0 -1955.0242 -11.683426 -11.690351 -11.668581 -11.691345 9.2995417 0.87339011 -8.0679435 17.987097 18.003178 18.002607 5829.6927 81 0 -1955.0288 10.305348 10.297571 10.337409 10.281064 9.3198866 0.87343244 -8.0541605 17.985302 18.00139 18.000813 5827.951 82 0 -1955.0341 -11.607506 -11.614406 -11.59254 -11.61557 9.3128805 0.88960195 -8.0737063 17.98709 18.003185 18.002596 5829.6889 83 0 -1955.0388 10.381716 10.373971 10.413742 10.357435 9.3335005 0.88966546 -8.0598609 17.985295 18.001396 18.000802 5827.9472 84 0 -1955.044 -11.531237 -11.538113 -11.516151 -11.539447 9.3261266 0.90578133 -8.0794904 17.987083 18.003191 18.002585 5829.6852 85 0 -1955.0487 10.458435 10.450723 10.490425 10.434157 9.3470239 0.90586678 -8.0655824 17.985288 18.001403 18.000791 5827.9435 86 0 -1955.0538 -11.454619 -11.461469 -11.439412 -11.462975 9.3392808 0.92193008 -8.0852968 17.987076 18.003198 18.002574 5829.6816 87 0 -1955.0585 10.535505 10.527825 10.567459 10.511231 9.3604575 0.92203807 -8.0713258 17.985281 18.00141 18.00078 5827.9399 88 0 -1955.0636 -11.377651 -11.384476 -11.362323 -11.386154 9.3523442 0.93804992 -8.0911262 17.987069 18.003205 18.002563 5829.678 89 0 -1955.0684 10.612927 10.605278 10.644843 10.588658 9.3738023 0.93818106 -8.077092 17.985274 18.001416 18.000769 5827.9363 90 0 -1955.0734 -11.300332 -11.307132 -11.284883 -11.308983 9.3653172 0.95414258 -8.0969798 17.987063 18.003211 18.002552 5829.6745 91 0 -1955.0781 10.690701 10.683085 10.72258 10.666439 9.387059 0.95429753 -8.0828819 17.985268 18.001423 18.000758 5827.9328 92 0 -1955.0831 -11.222662 -11.229435 -11.207091 -11.23146 9.3782009 0.97020986 -8.1028583 17.987056 18.003218 18.002541 5829.671 93 0 -1955.0879 10.768831 10.761246 10.80067 10.744576 9.4002284 0.97038921 -8.0886966 17.985261 18.00143 18.000747 5827.9293 94 0 -1955.0928 -11.144637 -11.151384 -11.128945 -11.153583 9.3909961 0.98625356 -8.1087627 17.987049 18.003225 18.002531 5829.6676 95 0 -1955.0976 10.847317 10.839763 10.879116 10.823071 9.4133113 0.98645797 -8.0945369 17.985254 18.001437 18.000736 5827.9259 96 0 -1955.1024 -11.066257 -11.072978 -11.050443 -11.075352 9.4037038 1.0022755 -8.1146938 17.987043 18.003232 18.00252 5829.6642 97 0 -1955.1072 10.926161 10.918639 10.957919 10.901926 9.4263086 1.0025057 -8.1004039 17.985248 18.001443 18.000726 5827.9225 98 0 -1955.112 -10.98752 -10.994213 -10.971584 -10.996762 9.4163245 1.0182774 -8.1206527 17.987036 18.003238 18.002509 5829.6609 99 0 -1955.1168 11.005366 10.997875 11.037082 10.981142 9.4392211 1.0185342 -8.1062983 17.985241 18.00145 18.000715 5827.9192 100 0 -1955.1216 -10.908422 -10.915088 -10.892364 -10.917813 9.428859 1.0342614 -8.1266402 17.98703 18.003245 18.002499 5829.6576 Loop time of 0.248566 on 80 procs for 100 steps with 500 atoms 184.6% CPU use with 40 MPI tasks x 2 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1954.54384069 -1955.11683781 -1955.12161628 Force two-norm initial, final = 85.5192 6.00383 Force max component initial, final = 50.0704 0.926086 Final line search alpha, max atom move = 0.000122089 0.000113065 Iterations, force evaluations = 100 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071633 | 0.078088 | 0.08654 | 1.3 | 31.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010901 | 0.024279 | 0.04135 | 5.1 | 9.77 Output | 0.016277 | 0.016736 | 0.01852 | 0.3 | 6.73 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1295 | | | 52.08 Nlocal: 12.5 ave 23 max 5 min Histogram: 4 4 12 0 0 16 0 0 0 4 Nghost: 473.5 ave 481 max 463 min Histogram: 4 0 0 0 16 0 0 12 4 4 Neighs: 337.5 ave 621 max 135 min Histogram: 4 4 12 0 0 16 0 0 0 4 FullNghs: 675 ave 1242 max 270 min Histogram: 4 4 12 0 0 16 0 0 0 4 Total # of neighbors = 27000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... System init for write_restart ... using 2 OpenMP thread(s) per MPI task Reading restart file ... restart file = 7 Aug 2019, LAMMPS = 7 Aug 2019 restoring atom style atomic from restart orthogonal box = (-0.0185149 -0.0266227 -0.0262494) to (17.9685 17.9766 17.9762) 2 by 5 by 4 MPI processor grid pair style meam/c stores no restart info 500 atoms read_restart CPU = 0.00159502 secs Changing box ... orthogonal box = (-0.0185149 -0.0266227 -0.0262494) to (17.9685 17.9766 17.9762) ERROR: Cannot change box tilt factors for orthogonal box (../change_box.cpp:248) Last command: change_box all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box