LAMMPS (22 Dec 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task units metal atom_style atomic boundary p p p read_data data.fe Reading data file ... orthogonal box = (0 0 0) to (28.544 28.544 28.544) 1 by 2 by 2 MPI processor grid reading atoms ... 2010 atoms reading velocities ... 2010 velocities read_data CPU = 0.008 seconds pair_style meam pair_coeff * * FeTiClibrary.meam Fe Ti C FeTiC.meam C Fe thermo 10 thermo_style custom step pe etotal fmax fnorm temp press thermo_modify format 4*6 %14.10f #dump equilibration all custom 1 dump.equilibration id type xu yu zu #v_Adam_m min_style fire minimize 0 1e-8 2000 2000 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no Per MPI rank memory allocation (min/avg/max) = 9.829 | 9.833 | 9.842 Mbytes Step PotEng TotEng Fmax Fnorm Temp Press 0 -8539.4134 -8539.4134 33.3812609852 149.2218938260 0.0000000000 42466.191 10 -8620.4188 -8561.2881 8.7382189895 39.4289227713 227.7028096591 31245.842 20 -8637.3058 -8611.0805 0.7027399836 5.0712657863 100.9892872429 25202.715 30 -8638.5165 -8635.874 0.3094254276 1.7040057516 10.1754959665 24080.467 40 -8638.7427 -8638.5392 0.0890706180 0.5572689004 0.7835708954 24100.748 50 -8638.7659 -8638.7619 0.0159599352 0.2120652264 0.0154352372 24069.592 60 -8638.7745 -8638.7656 0.0055805129 0.1093712230 0.0342244570 24065.745 70 -8638.7827 -8638.7687 0.0030177878 0.0608444174 0.0535987591 24064.023 80 -8638.7854 -8638.7854 0.0133124350 0.0520775184 0.0000023757 24062.203 90 -8638.7854 -8638.7854 0.0024041647 0.0414667362 0.0001379013 24062.178 100 -8638.7855 -8638.7854 0.0015720081 0.0405193198 0.0003414973 24062.128 110 -8638.7857 -8638.7854 0.0014582503 0.0385615718 0.0009091205 24062.03 120 -8638.7865 -8638.7856 0.0010692751 0.0300335877 0.0033297604 24061.625 130 -8638.7872 -8638.7872 0.0012042254 0.0198180280 0.0000839361 24061.119 140 -8638.7872 -8638.7872 0.0006807783 0.0194633254 0.0000241496 24061.115 150 -8638.7872 -8638.7872 0.0006707020 0.0191491051 0.0000676704 24061.106 160 -8638.7873 -8638.7872 0.0006471253 0.0184800327 0.0001689602 24061.083 170 -8638.7874 -8638.7873 0.0005401322 0.0154330632 0.0006051648 24060.975 180 -8638.7877 -8638.7876 0.0222503967 0.0419732193 0.0000864255 24060.676 190 -8638.7877 -8638.7877 0.0002671860 0.0076779892 0.0000010637 24060.676 200 -8638.7877 -8638.7877 0.0002645788 0.0076001326 0.0000055394 24060.673 210 -8638.7877 -8638.7877 0.0002585995 0.0074296740 0.0000158210 24060.667 220 -8638.7877 -8638.7877 0.0002305586 0.0066366674 0.0000625409 24060.637 230 -8638.7877 -8638.7877 0.0191152701 0.0318194000 0.0001633281 24060.515 240 -8638.7878 -8638.7878 0.0010683169 0.0037842930 0.0000002819 24060.51 250 -8638.7878 -8638.7878 0.0002863860 0.0032582040 0.0000015736 24060.509 260 -8638.7878 -8638.7878 0.0001086886 0.0031669815 0.0000034162 24060.506 270 -8638.7878 -8638.7878 0.0001002125 0.0029212065 0.0000096700 24060.497 280 -8638.7878 -8638.7878 0.0016933152 0.0031280416 0.0000328005 24060.455 290 -8638.7878 -8638.7878 0.0004172974 0.0017452435 0.0000005901 24060.449 300 -8638.7878 -8638.7878 0.0000516088 0.0015168494 0.0000016177 24060.445 310 -8638.7878 -8638.7878 0.0000458735 0.0013510065 0.0000035690 24060.439 320 -8638.7878 -8638.7878 0.0000529426 0.0008482378 0.0000003085 24060.421 330 -8638.7878 -8638.7878 0.0001793711 0.0008608557 0.0000002160 24060.42 340 -8638.7878 -8638.7878 0.0000552824 0.0007689773 0.0000004978 24060.418 350 -8638.7878 -8638.7878 0.0000220045 0.0006541813 0.0000011366 24060.414 360 -8638.7878 -8638.7878 0.0005034381 0.0008435399 0.0000000072 24060.405 370 -8638.7878 -8638.7878 0.0001050744 0.0004368008 0.0000000659 24060.405 380 -8638.7878 -8638.7878 0.0000127939 0.0003822331 0.0000001503 24060.404 390 -8638.7878 -8638.7878 0.0000102870 0.0003085895 0.0000003626 24060.401 400 -8638.7878 -8638.7878 0.0000153795 0.0002173162 0.0000000084 24060.398 410 -8638.7878 -8638.7878 0.0000166762 0.0002065760 0.0000000209 24060.397 420 -8638.7878 -8638.7878 0.0000098838 0.0001903394 0.0000000449 24060.397 430 -8638.7878 -8638.7878 0.0000154646 0.0001417776 0.0000001142 24060.395 440 -8638.7878 -8638.7878 0.0000734302 0.0001584259 0.0000000025 24060.394 450 -8638.7878 -8638.7878 0.0000149189 0.0001059754 0.0000000064 24060.394 460 -8638.7878 -8638.7878 0.0000051011 0.0000940137 0.0000000137 24060.393 470 -8638.7878 -8638.7878 0.0000800679 0.0001369245 0.0000000346 24060.392 480 -8638.7878 -8638.7878 0.0000174300 0.0000603252 0.0000000007 24060.392 490 -8638.7878 -8638.7878 0.0000016853 0.0000516242 0.0000000019 24060.392 500 -8638.7878 -8638.7878 0.0000019163 0.0000458853 0.0000000042 24060.392 510 -8638.7878 -8638.7878 0.0000026929 0.0000287951 0.0000000004 24060.391 520 -8638.7878 -8638.7878 0.0000072250 0.0000294234 0.0000000003 24060.391 530 -8638.7878 -8638.7878 0.0000025585 0.0000260184 0.0000000006 24060.391 540 -8638.7878 -8638.7878 0.0000009444 0.0000221035 0.0000000013 24060.391 550 -8638.7878 -8638.7878 0.0000172399 0.0000293221 0.0000000000 24060.39 560 -8638.7878 -8638.7878 0.0000033822 0.0000148369 0.0000000001 24060.39 570 -8638.7878 -8638.7878 0.0000004145 0.0000128892 0.0000000002 24060.39 580 -8638.7878 -8638.7878 0.0000003636 0.0000104065 0.0000000004 24060.39 590 -8638.7878 -8638.7878 0.0000006949 0.0000073604 0.0000000000 24060.39 600 -8638.7878 -8638.7878 0.0000004550 0.0000069858 0.0000000000 24060.39 610 -8638.7878 -8638.7878 0.0000002705 0.0000064271 0.0000000001 24060.39 620 -8638.7878 -8638.7878 0.0000004274 0.0000047909 0.0000000001 24060.39 630 -8638.7878 -8638.7878 0.0000025336 0.0000053210 0.0000000000 24060.39 640 -8638.7878 -8638.7878 0.0000005773 0.0000035713 0.0000000000 24060.39 650 -8638.7878 -8638.7878 0.0000001315 0.0000031757 0.0000000000 24060.39 660 -8638.7878 -8638.7878 0.0000027388 0.0000046149 0.0000000000 24060.39 670 -8638.7878 -8638.7878 0.0000005476 0.0000020449 0.0000000000 24060.39 680 -8638.7878 -8638.7878 0.0000000684 0.0000017461 0.0000000000 24060.39 690 -8638.7878 -8638.7878 0.0000000556 0.0000015531 0.0000000000 24060.39 700 -8638.7878 -8638.7878 0.0000000665 0.0000009720 0.0000000000 24060.39 710 -8638.7878 -8638.7878 0.0000002222 0.0000009975 0.0000000000 24060.39 720 -8638.7878 -8638.7878 0.0000000667 0.0000008816 0.0000000000 24060.39 730 -8638.7878 -8638.7878 0.0000000271 0.0000007491 0.0000000000 24060.39 740 -8638.7878 -8638.7878 0.0000005899 0.0000009891 0.0000000000 24060.39 750 -8638.7878 -8638.7878 0.0000001226 0.0000005016 0.0000000000 24060.39 760 -8638.7878 -8638.7878 0.0000000138 0.0000004377 0.0000000000 24060.39 770 -8638.7878 -8638.7878 0.0000000112 0.0000003534 0.0000000000 24060.39 780 -8638.7878 -8638.7878 0.0000000180 0.0000002492 0.0000000000 24060.39 790 -8638.7878 -8638.7878 0.0000000194 0.0000002369 0.0000000000 24060.39 800 -8638.7878 -8638.7878 0.0000000115 0.0000002183 0.0000000000 24060.39 810 -8638.7878 -8638.7878 0.0000000178 0.0000001628 0.0000000000 24060.39 820 -8638.7878 -8638.7878 0.0000000834 0.0000001823 0.0000000000 24060.39 830 -8638.7878 -8638.7878 0.0000000169 0.0000001219 0.0000000000 24060.39 840 -8638.7878 -8638.7878 0.0000000059 0.0000001082 0.0000000000 24060.39 850 -8638.7878 -8638.7878 0.0000000905 0.0000001571 0.0000000000 24060.39 860 -8638.7878 -8638.7878 0.0000000198 0.0000000695 0.0000000000 24060.39 870 -8638.7878 -8638.7878 0.0000000019 0.0000000596 0.0000000000 24060.39 880 -8638.7878 -8638.7878 0.0000000022 0.0000000530 0.0000000000 24060.39 890 -8638.7878 -8638.7878 0.0000000031 0.0000000333 0.0000000000 24060.39 900 -8638.7878 -8638.7878 0.0000000082 0.0000000340 0.0000000000 24060.39 910 -8638.7878 -8638.7878 0.0000000029 0.0000000301 0.0000000000 24060.39 920 -8638.7878 -8638.7878 0.0000000011 0.0000000256 0.0000000000 24060.39 930 -8638.7878 -8638.7878 0.0000000196 0.0000000339 0.0000000000 24060.39 940 -8638.7878 -8638.7878 0.0000000038 0.0000000172 0.0000000000 24060.39 950 -8638.7878 -8638.7878 0.0000000005 0.0000000150 0.0000000000 24060.39 960 -8638.7878 -8638.7878 0.0000000004 0.0000000121 0.0000000000 24060.39 966 -8638.7878 -8638.7878 0.0000000008 0.0000000087 0.0000000000 24060.39 Loop time of 19.2478 on 4 procs for 966 steps with 2010 atoms 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -8539.41337824882 -8638.78776794068 -8638.78776794069 Force two-norm initial, final = 149.22189 8.6700796e-09 Force max component initial, final = 33.381261 8.0698814e-10 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 966 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.853 | 18.912 | 19.051 | 1.9 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15835 | 0.29708 | 0.3559 | 14.9 | 1.54 Output | 0.0026191 | 0.0027698 | 0.0032088 | 0.5 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03585 | | | 0.19 Nlocal: 502.5 ave 506 max 501 min Histogram: 2 0 1 0 0 0 0 0 0 1 Nghost: 2140.5 ave 2142 max 2138 min Histogram: 1 0 0 0 0 0 0 2 0 1 Neighs: 28291.2 ave 28634 max 28130 min Histogram: 2 0 1 0 0 0 0 0 0 1 FullNghs: 56582.5 ave 57272 max 56234 min Histogram: 2 0 1 0 0 0 0 0 0 1 Total # of neighbors = 226330 Ave neighs/atom = 112.60199 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19