LAMMPS (22 Dec 2022) WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:531) units lj dimension 2 atom_style atomic read_data data.lammps Reading data file ... orthogonal box = (0 0 -0.5) to (50 50 0.5) 2 by 2 by 1 MPI processor grid reading atoms ... 2500 atoms read_data CPU = 0.003 seconds mass * 1.0 pair_style lj/cut 2.5 pair_coeff * * 1.0 1.2 pair_coeff 1 1 1.0 1.0 pair_coeff 2 2 1.0 1.0 pair_coeff 3 3 1.0 1.0 pair_coeff 4 4 1.0 1.0 pair_coeff 5 5 1.0 1.0 pair_coeff 6 6 1.0 1.0 pair_coeff 7 7 1.0 1.0 pair_coeff 8 8 1.0 1.0 pair_coeff 9 9 1.0 1.0 pair_coeff 10 10 1.0 1.0 pair_coeff 11 11 1.0 1.0 pair_coeff 12 12 1.0 1.0 pair_coeff 13 13 1.0 1.0 pair_coeff 14 14 1.0 1.0 pair_coeff 15 15 1.0 1.0 pair_coeff 16 16 1.0 1.0 pair_coeff 17 17 1.0 1.0 pair_coeff 18 18 1.0 1.0 pair_coeff 19 19 1.0 1.0 pair_coeff 20 20 1.0 1.0 pair_coeff 21 21 1.0 1.0 pair_coeff 22 22 1.0 1.0 pair_coeff 23 23 1.0 1.0 pair_coeff 24 24 1.0 1.0 pair_coeff 25 25 1.0 1.0 pair_coeff 26 26 1.0 1.0 pair_coeff 27 27 1.0 1.0 pair_coeff 28 28 1.0 1.0 pair_coeff 29 29 1.0 1.0 pair_coeff 30 30 1.0 1.0 pair_coeff 31 31 1.0 1.0 pair_coeff 32 32 1.0 1.0 pair_coeff 33 33 1.0 1.0 pair_coeff 34 34 1.0 1.0 pair_coeff 35 35 1.0 1.0 pair_coeff 36 36 1.0 1.0 pair_coeff 37 37 1.0 1.0 pair_coeff 38 38 1.0 1.0 pair_coeff 39 39 1.0 1.0 pair_coeff 40 40 1.0 1.0 pair_coeff 41 41 1.0 1.0 pair_coeff 42 42 1.0 1.0 pair_coeff 43 43 1.0 1.0 pair_coeff 44 44 1.0 1.0 pair_coeff 45 45 1.0 1.0 pair_coeff 46 46 1.0 1.0 pair_coeff 47 47 1.0 1.0 pair_coeff 48 48 1.0 1.0 pair_coeff 49 49 1.0 1.0 pair_coeff 50 50 1.0 1.0 pair_coeff 51 51 1.0 1.0 pair_coeff 52 52 1.0 1.0 pair_coeff 53 53 1.0 1.0 pair_coeff 54 54 1.0 1.0 pair_coeff 55 55 1.0 1.0 pair_coeff 56 56 1.0 1.0 pair_coeff 57 57 1.0 1.0 pair_coeff 58 58 1.0 1.0 pair_coeff 59 59 1.0 1.0 pair_coeff 60 60 1.0 1.0 pair_coeff 61 61 1.0 1.0 pair_coeff 62 62 1.0 1.0 pair_coeff 63 63 1.0 1.0 pair_coeff 64 64 1.0 1.0 pair_coeff 65 65 1.0 1.0 pair_coeff 66 66 1.0 1.0 pair_coeff 67 67 1.0 1.0 pair_coeff 68 68 1.0 1.0 pair_coeff 69 69 1.0 1.0 pair_coeff 70 70 1.0 1.0 pair_coeff 71 71 1.0 1.0 pair_coeff 72 72 1.0 1.0 pair_coeff 73 73 1.0 1.0 pair_coeff 74 74 1.0 1.0 pair_coeff 75 75 1.0 1.0 pair_coeff 76 76 1.0 1.0 pair_coeff 77 77 1.0 1.0 pair_coeff 78 78 1.0 1.0 pair_coeff 79 79 1.0 1.0 pair_coeff 80 80 1.0 1.0 pair_coeff 81 81 1.0 1.0 pair_coeff 82 82 1.0 1.0 pair_coeff 83 83 1.0 1.0 pair_coeff 84 84 1.0 1.0 pair_coeff 85 85 1.0 1.0 pair_coeff 86 86 1.0 1.0 pair_coeff 87 87 1.0 1.0 pair_coeff 88 88 1.0 1.0 pair_coeff 89 89 1.0 1.0 pair_coeff 90 90 1.0 1.0 pair_coeff 91 91 1.0 1.0 pair_coeff 92 92 1.0 1.0 pair_coeff 93 93 1.0 1.0 pair_coeff 94 94 1.0 1.0 pair_coeff 95 95 1.0 1.0 pair_coeff 96 96 1.0 1.0 pair_coeff 97 97 1.0 1.0 pair_coeff 98 98 1.0 1.0 pair_coeff 99 99 1.0 1.0 pair_coeff 100 100 1.0 1.0 compute da all displace/atom dump 1 all atom 10 dump.md thermo 1 minimize 0.001 0.001 10 1000 Generated 0 of 4950 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 = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 36 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.579 | 5.579 | 5.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9.7409971 0 9.7409971 100.09039 1 0 3.3355508 0 3.3355508 58.321366 2 0 2.7324856 0 2.7324856 54.254833 3 0 2.3687556 0 2.3687556 51.799251 4 0 2.134816 0 2.134816 50.213392 5 0 2.0006572 0 2.0006572 49.29569 6 0 1.8933407 0 1.8933407 48.557182 7 0 1.797172 0 1.797172 47.888579 8 0 1.7163422 0 1.7163422 47.32428 9 0 1.6301761 0 1.6301761 46.72974 10 0 1.5631231 0 1.5631231 46.25624 Loop time of 0.00322728 on 4 procs for 10 steps with 2500 atoms 99.9% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 9.74099706856283 1.63017609698059 1.56312310919301 Force two-norm initial, final = 14568.179 864.44986 Force max component initial, final = 332.78843 286.77883 Final line search alpha, max atom move = 0.00078173611 0.22418537 Iterations, force evaluations = 10 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017896 | 0.0018733 | 0.0019814 | 0.2 | 58.05 Neigh | 0.00036119 | 0.00038202 | 0.00040108 | 0.0 | 11.84 Comm | 0.00021379 | 0.00033675 | 0.00044013 | 0.0 | 10.43 Output | 0.00038048 | 0.00038645 | 0.00040136 | 0.0 | 11.97 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002487 | | | 7.71 Nlocal: 625 ave 631 max 622 min Histogram: 1 1 1 0 0 0 0 0 0 1 Nghost: 275.75 ave 279 max 270 min Histogram: 1 0 0 0 0 0 0 2 0 1 Neighs: 6813.5 ave 6883 max 6782 min Histogram: 2 1 0 0 0 0 0 0 0 1 Total # of neighbors = 27254 Ave neighs/atom = 10.9016 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 11.773096 0 11.773096 112.06701 11 0 4.7681217 0 4.7681217 66.919025 12 0 3.705514 0 3.705514 59.809817 13 0 2.7883969 0 2.7883969 53.532535 14 0 2.3890878 0 2.3890878 50.801456 15 0 1.6768376 0 1.6768376 45.805211 16 0 1.4915265 0 1.4915265 44.536643 17 0 1.2647086 0 1.2647086 42.928795 18 0 1.0414343 0 1.0414343 41.363384 19 0 0.89202148 0 0.89202148 40.326342 20 0 0.77185296 0 0.77185296 39.482693 Loop time of 0.00277215 on 4 procs for 10 steps with 2500 atoms 100.2% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 11.773096192108 0.892021481324233 0.771852955144595 Force two-norm initial, final = 21948.025 958.37923 Force max component initial, final = 1377.4063 235.92742 Final line search alpha, max atom move = 0.00081123945 0.19139363 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001278 | 0.0013332 | 0.0014806 | 0.2 | 48.09 Neigh | 0.00041581 | 0.00042705 | 0.00044196 | 0.0 | 15.40 Comm | 0.00018512 | 0.00034721 | 0.00041382 | 0.0 | 12.53 Output | 0.00042648 | 0.00043082 | 0.00044127 | 0.0 | 15.54 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002339 | | | 8.44 Nlocal: 625 ave 632 max 618 min Histogram: 1 0 0 1 0 0 1 0 0 1 Nghost: 277.5 ave 284 max 272 min Histogram: 1 0 1 0 0 1 0 0 0 1 Neighs: 6824.75 ave 6917 max 6741 min Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 27299 Ave neighs/atom = 10.9196 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 20 0 10.371546 0 10.371546 102.42112 21 0 4.8442978 0 4.8442978 66.826797 22 0 2.9082505 0 2.9082505 53.939662 23 0 2.3385439 0 2.3385439 50.037876 24 0 1.9650112 0 1.9650112 47.475719 25 0 1.572185 0 1.572185 44.739012 26 0 1.2943671 0 1.2943671 42.820906 27 0 1.0333166 0 1.0333166 40.987191 28 0 0.89337492 0 0.89337492 40.019185 29 0 0.69790789 0 0.69790789 38.630861 30 0 0.50215051 0 0.50215051 37.276842 Loop time of 0.00273675 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 10.3715456283885 0.697907894425545 0.502150514350336 Force two-norm initial, final = 20516.398 938.28719 Force max component initial, final = 1797.1506 234.93321 Final line search alpha, max atom move = 0.00030244236 0.071053756 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011622 | 0.0012343 | 0.0013955 | 0.3 | 45.10 Neigh | 0.00049945 | 0.00050808 | 0.00051614 | 0.0 | 18.57 Comm | 0.00014113 | 0.00031226 | 0.00039329 | 0.0 | 11.41 Output | 0.00041573 | 0.00042035 | 0.00043117 | 0.0 | 15.36 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002617 | | | 9.56 Nlocal: 625 ave 634 max 617 min Histogram: 1 1 0 0 0 0 0 1 0 1 Nghost: 279.5 ave 289 max 271 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 6860 ave 6981 max 6732 min Histogram: 1 0 1 0 0 0 0 0 1 1 Total # of neighbors = 27440 Ave neighs/atom = 10.976 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 30 0 7.3925721 0 7.3925721 81.993572 31 0 4.047956 0 4.047956 60.481249 32 0 1.7703108 0 1.7703108 45.373196 33 0 1.1099721 0 1.1099721 40.794199 34 0 0.61865277 0 0.61865277 37.383149 35 0 0.38234446 0 0.38234446 35.727528 36 0 0.23787399 0 0.23787399 34.711563 37 0 0.13582224 0 0.13582224 33.988018 38 0 0.043759025 0 0.043759025 33.335626 39 0 -0.040434128 0 -0.040434128 32.740143 40 0 -0.13348082 0 -0.13348082 32.082949 Loop time of 0.00210903 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 7.39257209658891 -0.040434128309597 -0.13348081764875 Force two-norm initial, final = 17726.421 720.45933 Force max component initial, final = 2531.4218 372.75058 Final line search alpha, max atom move = 0.00038562359 0.14374142 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00098315 | 0.0010441 | 0.0011726 | 0.2 | 49.51 Neigh | 0.00023255 | 0.0002434 | 0.00026303 | 0.0 | 11.54 Comm | 0.00012123 | 0.00023667 | 0.00029842 | 0.0 | 11.22 Output | 0.00038849 | 0.00039275 | 0.00040278 | 0.0 | 18.62 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001921 | | | 9.11 Nlocal: 625 ave 634 max 620 min Histogram: 1 0 2 0 0 0 0 0 0 1 Nghost: 281 ave 285 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 6874.5 ave 6985 max 6803 min Histogram: 1 1 0 0 1 0 0 0 0 1 Total # of neighbors = 27498 Ave neighs/atom = 10.9992 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 40 0 6.264699 0 6.264699 74.458385 41 0 2.5038201 0 2.5038201 50.056622 42 0 1.0428375 0 1.0428375 40.154141 43 0 0.64694917 0 0.64694917 37.390083 44 0 0.39272163 0 0.39272163 35.616538 45 0 0.20467514 0 0.20467514 34.291956 46 0 0.04679833 0 0.04679833 33.174055 47 0 -0.14471944 0 -0.14471944 31.797809 48 0 -0.27753374 0 -0.27753374 30.848987 49 0 -0.38883793 0 -0.38883793 30.06009 50 0 -0.46951593 0 -0.46951593 29.484981 Loop time of 0.00227822 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 6.26469899560661 -0.388837930061187 -0.469515930894172 Force two-norm initial, final = 15435.422 890.22214 Force max component initial, final = 1443.5397 331.74691 Final line search alpha, max atom move = 0.00066667696 0.22116802 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00099317 | 0.0010535 | 0.0011823 | 0.2 | 46.24 Neigh | 0.0003927 | 0.00041025 | 0.00042055 | 0.0 | 18.01 Comm | 0.00012919 | 0.00025812 | 0.00033598 | 0.0 | 11.33 Output | 0.00035966 | 0.00036339 | 0.00037277 | 0.0 | 15.95 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001929 | | | 8.47 Nlocal: 625 ave 635 max 618 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 283 ave 287 max 273 min Histogram: 1 0 0 0 0 0 0 0 1 2 Neighs: 6965.75 ave 7071 max 6861 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 27863 Ave neighs/atom = 11.1452 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.079 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 50 0 5.3286185 0 5.3286185 68.062074 51 0 3.021556 0 3.021556 53.153725 52 0 1.0055114 0 1.0055114 39.756805 53 0 0.43393757 0 0.43393757 35.732798 54 0 0.14070032 0 0.14070032 33.714107 55 0 -0.081303944 0 -0.081303944 32.131047 56 0 -0.3802005 0 -0.3802005 29.977527 57 0 -0.50042099 0 -0.50042099 29.127718 58 0 -0.59323256 0 -0.59323256 28.476805 59 0 -0.67420144 0 -0.67420144 27.904556 60 0 -0.73145141 0 -0.73145141 27.496137 Loop time of 0.00232247 on 4 procs for 10 steps with 2500 atoms 99.9% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 5.32861849840696 -0.674201435040967 -0.731451414357154 Force two-norm initial, final = 14702.979 593.55344 Force max component initial, final = 2635.3986 295.69216 Final line search alpha, max atom move = 0.00048334221 0.1429205 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010942 | 0.0011546 | 0.001312 | 0.3 | 49.71 Neigh | 0.00036815 | 0.0003764 | 0.00038369 | 0.0 | 16.21 Comm | 0.00012168 | 0.00027203 | 0.00033612 | 0.0 | 11.71 Output | 0.00033604 | 0.00033986 | 0.00034882 | 0.0 | 14.63 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001796 | | | 7.73 Nlocal: 625 ave 630 max 617 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 287.25 ave 296 max 282 min Histogram: 2 0 0 0 1 0 0 0 0 1 Neighs: 7026.75 ave 7087 max 6972 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 28107 Ave neighs/atom = 11.2428 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 60 0 4.3201327 0 4.3201327 61.227992 61 0 1.13772 0 1.13772 40.473131 62 0 0.42942709 0 0.42942709 35.630664 63 0 0.16436412 0 0.16436412 33.798458 64 0 -0.067575577 0 -0.067575577 32.160497 65 0 -0.23983734 0 -0.23983734 30.934029 66 0 -0.44624135 0 -0.44624135 29.429676 67 0 -0.5782803 0 -0.5782803 28.491261 68 0 -0.65983067 0 -0.65983067 27.907144 69 0 -0.74421855 0 -0.74421855 27.29681 70 0 -0.83264609 0 -0.83264609 26.65298 Loop time of 0.0025548 on 4 procs for 10 steps with 2500 atoms 75.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 4.32013271101358 -0.744218553536724 -0.832646091396662 Force two-norm initial, final = 12853.95 895.72315 Force max component initial, final = 1042.7476 383.06699 Final line search alpha, max atom move = 0.00051457429 0.19711642 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010666 | 0.0011337 | 0.0012738 | 0.2 | 44.37 Neigh | 0.00047513 | 0.00049069 | 0.00049643 | 0.0 | 19.21 Comm | 0.00012899 | 0.00025371 | 0.0003158 | 0.0 | 9.93 Output | 0.00044757 | 0.00045323 | 0.00046588 | 0.0 | 17.74 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002235 | | | 8.75 Nlocal: 625 ave 633 max 615 min Histogram: 1 0 0 1 0 0 0 0 1 1 Nghost: 286.5 ave 295 max 278 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 7065.5 ave 7143 max 6964 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 28262 Ave neighs/atom = 11.3048 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 70 0 4.1027001 0 4.1027001 59.943848 71 0 1.3255214 0 1.3255214 41.805213 72 0 0.24692256 0 0.24692256 34.448216 73 0 0.0098352951 0 0.0098352951 32.810496 74 0 -0.3094915 0 -0.3094915 30.530492 75 0 -0.45874068 0 -0.45874068 29.473946 76 0 -0.61731472 0 -0.61731472 28.331677 77 0 -0.729412 0 -0.729412 27.521931 78 0 -0.82491157 0 -0.82491157 26.834494 79 0 -0.88418248 0 -0.88418248 26.406337 80 0 -0.93954772 0 -0.93954772 26.005275 Loop time of 0.00251474 on 4 procs for 10 steps with 2500 atoms 93.3% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 4.10270006997719 -0.884182475042921 -0.939547716396082 Force two-norm initial, final = 12386.345 490.54677 Force max component initial, final = 1247.426 211.33921 Final line search alpha, max atom move = 0.00046324789 0.097902441 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010216 | 0.0010755 | 0.0012182 | 0.3 | 42.77 Neigh | 0.000441 | 0.0004581 | 0.00047566 | 0.0 | 18.22 Comm | 0.00014149 | 0.00027381 | 0.0003301 | 0.0 | 10.89 Output | 0.00049996 | 0.00050421 | 0.00051469 | 0.0 | 20.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002031 | | | 8.08 Nlocal: 625 ave 631 max 619 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 288.25 ave 292 max 280 min Histogram: 1 0 0 0 0 0 0 0 1 2 Neighs: 7089.25 ave 7162 max 7045 min Histogram: 1 1 0 1 0 0 0 0 0 1 Total # of neighbors = 28357 Ave neighs/atom = 11.3428 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 80 0 4.4182369 0 4.4182369 61.9758 81 0 1.3460978 0 1.3460978 41.899984 82 0 0.42048324 0 0.42048324 35.602926 83 0 0.14929016 0 0.14929016 33.733299 84 0 -0.15701318 0 -0.15701318 31.562945 85 0 -0.37015157 0 -0.37015157 30.032678 86 0 -0.58021433 0 -0.58021433 28.524102 87 0 -0.74017277 0 -0.74017277 27.362164 88 0 -0.86555614 0 -0.86555614 26.448939 89 0 -0.94775875 0 -0.94775875 25.853462 90 0 -1.0120454 0 -1.0120454 25.384304 Loop time of 0.0020232 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 4.41823692735173 -0.947758749281522 -1.0120454348189 Force two-norm initial, final = 12787.468 468.25151 Force max component initial, final = 1197.1541 191.22131 Final line search alpha, max atom move = 0.00076856862 0.1469667 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00088802 | 0.00094794 | 0.001097 | 0.0 | 46.85 Neigh | 0.0002582 | 0.00026401 | 0.00027451 | 0.0 | 13.05 Comm | 9.5831e-05 | 0.00023936 | 0.00029881 | 0.0 | 11.83 Output | 0.00039293 | 0.00039697 | 0.00040724 | 0.0 | 19.62 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001749 | | | 8.65 Nlocal: 625 ave 631 max 618 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 289 ave 295 max 283 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 7111.25 ave 7186 max 7068 min Histogram: 2 0 0 0 1 0 0 0 0 1 Total # of neighbors = 28445 Ave neighs/atom = 11.378 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 90 0 3.7241891 0 3.7241891 57.231537 91 0 0.8795506 0 0.8795506 38.586897 92 0 -0.073372372 0 -0.073372372 32.010412 93 0 -0.40269098 0 -0.40269098 29.680087 94 0 -0.62612704 0 -0.62612704 28.080518 95 0 -0.7795065 0 -0.7795065 26.945147 96 0 -0.90549811 0 -0.90549811 26.020943 97 0 -0.9819876 0 -0.9819876 25.484517 98 0 -1.0396046 0 -1.0396046 25.06675 99 0 -1.0820872 0 -1.0820872 24.75025 100 0 -1.1520104 0 -1.1520104 24.239321 Loop time of 0.00267008 on 4 procs for 10 steps with 2500 atoms 93.1% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 3.72418912730027 -1.08208719635189 -1.15201036548328 Force two-norm initial, final = 11775.407 665.42501 Force max component initial, final = 1056.8688 156.81988 Final line search alpha, max atom move = 0.0010852543 0.17018946 Iterations, force evaluations = 10 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0012602 | 0.0013546 | 0.0015952 | 0.4 | 50.73 Neigh | 0.00038161 | 0.00039073 | 0.00039666 | 0.0 | 14.63 Comm | 0.00015662 | 0.00038831 | 0.00047975 | 0.0 | 14.54 Output | 0.00033977 | 0.00034416 | 0.00035385 | 0.0 | 12.89 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001922 | | | 7.20 Nlocal: 625 ave 630 max 618 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 291 ave 296 max 288 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 7128 ave 7155 max 7100 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 28512 Ave neighs/atom = 11.4048 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 100 0 3.4322665 0 3.4322665 54.999623 101 0 0.76661542 0 0.76661542 37.549377 102 0 -0.28609828 0 -0.28609828 30.342184 103 0 -0.62126914 0 -0.62126914 27.930626 104 0 -0.88180831 0 -0.88180831 26.081882 105 0 -1.0082116 0 -1.0082116 25.166931 106 0 -1.1006663 0 -1.1006663 24.490316 107 0 -1.1859759 0 -1.1859759 23.867819 108 0 -1.2533054 0 -1.2533054 23.377212 109 0 -1.3114249 0 -1.3114249 22.964511 110 0 -1.3490925 0 -1.3490925 22.688638 Loop time of 0.00250582 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 3.43226647823278 -1.31142487552214 -1.34909253762821 Force two-norm initial, final = 11896.484 482.35926 Force max component initial, final = 1197.5884 90.544053 Final line search alpha, max atom move = 0.0008822525 0.079882716 Iterations, force evaluations = 10 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011707 | 0.0012521 | 0.0014688 | 0.4 | 49.97 Neigh | 0.000384 | 0.00038664 | 0.0003913 | 0.0 | 15.43 Comm | 0.00013008 | 0.0003441 | 0.00042164 | 0.0 | 13.73 Output | 0.00033854 | 0.00034271 | 0.00035233 | 0.0 | 13.68 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001803 | | | 7.19 Nlocal: 625 ave 630 max 620 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 291 ave 294 max 286 min Histogram: 1 0 0 0 0 1 0 0 0 2 Neighs: 7130.5 ave 7160 max 7098 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 28522 Ave neighs/atom = 11.4088 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 110 0 3.3044635 0 3.3044635 54.286505 111 0 0.47246115 0 0.47246115 35.661419 112 0 0.00075654762 0 0.00075654762 32.438589 113 0 -0.3161964 0 -0.3161964 30.236884 114 0 -0.55479484 0 -0.55479484 28.537343 115 0 -0.76054817 0 -0.76054817 27.066074 116 0 -0.93021121 0 -0.93021121 25.837462 117 0 -1.0526258 0 -1.0526258 24.929665 118 0 -1.1670611 0 -1.1670611 24.095072 119 0 -1.2507654 0 -1.2507654 23.477199 120 0 -1.2978874 0 -1.2978874 23.139403 Loop time of 0.00246572 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 3.30446351406261 -1.25076543618305 -1.29788737165453 Force two-norm initial, final = 11123.312 625.62292 Force max component initial, final = 894.17141 220.4069 Final line search alpha, max atom move = 0.000569832 0.12559491 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010634 | 0.0011467 | 0.0013417 | 0.3 | 46.51 Neigh | 0.00044929 | 0.00045222 | 0.00045592 | 0.0 | 18.34 Comm | 0.00012365 | 0.00031489 | 0.00039652 | 0.0 | 12.77 Output | 0.00034516 | 0.00034972 | 0.0003608 | 0.0 | 14.18 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002021 | | | 8.20 Nlocal: 625 ave 630 max 620 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 294.25 ave 299 max 292 min Histogram: 1 2 0 0 0 0 0 0 0 1 Neighs: 7171.75 ave 7249 max 7125 min Histogram: 1 0 2 0 0 0 0 0 0 1 Total # of neighbors = 28687 Ave neighs/atom = 11.4748 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 120 0 2.7953084 0 2.7953084 50.579922 121 0 0.1733293 0 0.1733293 33.363584 122 0 -0.54674726 0 -0.54674726 28.378148 123 0 -0.83320417 0 -0.83320417 26.311715 124 0 -1.0230434 0 -1.0230434 24.960454 125 0 -1.1355287 0 -1.1355287 24.123681 126 0 -1.2330106 0 -1.2330106 23.397126 127 0 -1.3247468 0 -1.3247468 22.737206 128 0 -1.3765033 0 -1.3765033 22.360383 129 0 -1.4186795 0 -1.4186795 22.044055 130 0 -1.4613098 0 -1.4613098 21.728406 Loop time of 0.0021572 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.79530836295999 -1.41867946593213 -1.4613097712066 Force two-norm initial, final = 11010.592 389.82217 Force max component initial, final = 959.52848 73.083461 Final line search alpha, max atom move = 0.00054966421 0.040171363 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00092053 | 0.00098808 | 0.0011598 | 0.0 | 45.80 Neigh | 0.00037074 | 0.00038804 | 0.00040558 | 0.0 | 17.99 Comm | 0.00010592 | 0.00026115 | 0.00033017 | 0.0 | 12.11 Output | 0.00034334 | 0.0003475 | 0.00035684 | 0.0 | 16.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001724 | | | 7.99 Nlocal: 625 ave 634 max 619 min Histogram: 1 0 1 0 1 0 0 0 0 1 Nghost: 295 ave 298 max 292 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 7183.25 ave 7268 max 7137 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 28733 Ave neighs/atom = 11.4932 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 130 0 2.9519449 0 2.9519449 51.87995 131 0 0.37489536 0 0.37489536 34.901885 132 0 -0.26834507 0 -0.26834507 30.485506 133 0 -0.5281564 0 -0.5281564 28.674805 134 0 -0.79290492 0 -0.79290492 26.775015 135 0 -0.94021632 0 -0.94021632 25.710135 136 0 -1.083902 0 -1.083902 24.663983 137 0 -1.1982032 0 -1.1982032 23.831959 138 0 -1.265236 0 -1.265236 23.336696 139 0 -1.3198855 0 -1.3198855 22.938667 140 0 -1.3660395 0 -1.3660395 22.598393 Loop time of 0.00302938 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.95194490252376 -1.31988550756329 -1.36603947372747 Force two-norm initial, final = 10413.8 598.28799 Force max component initial, final = 888.86623 218.13343 Final line search alpha, max atom move = 0.00080618557 0.17585603 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0012113 | 0.0013169 | 0.0015987 | 0.4 | 43.47 Neigh | 0.00053158 | 0.00055891 | 0.0006012 | 0.0 | 18.45 Comm | 0.00015032 | 0.00047396 | 0.00060788 | 0.0 | 15.65 Output | 0.00043355 | 0.00043902 | 0.00045185 | 0.0 | 14.49 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002406 | | | 7.94 Nlocal: 625 ave 635 max 618 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 294 ave 301 max 287 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 7184.5 ave 7326 max 7114 min Histogram: 1 1 1 0 0 0 0 0 0 1 Total # of neighbors = 28738 Ave neighs/atom = 11.4952 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 140 0 2.5005199 0 2.5005199 48.459791 141 0 0.37531621 0 0.37531621 34.489341 142 0 -0.53448981 0 -0.53448981 28.252847 143 0 -0.77906593 0 -0.77906593 26.533175 144 0 -0.99115346 0 -0.99115346 25.02115 145 0 -1.1576289 0 -1.1576289 23.809895 146 0 -1.3119638 0 -1.3119638 22.684702 147 0 -1.3846566 0 -1.3846566 22.155955 148 0 -1.453999 0 -1.453999 21.647861 149 0 -1.4999917 0 -1.4999917 21.31121 150 0 -1.5330286 0 -1.5330286 21.067625 Loop time of 0.00252375 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.50051987224787 -1.49999171759726 -1.53302856315424 Force two-norm initial, final = 9905.0254 498.39977 Force max component initial, final = 1104.6908 210.62131 Final line search alpha, max atom move = 0.00060115328 0.12661569 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001114 | 0.0012027 | 0.001439 | 0.4 | 47.66 Neigh | 0.00041281 | 0.00041859 | 0.00042357 | 0.0 | 16.59 Comm | 0.00013533 | 0.00037204 | 0.00045969 | 0.0 | 14.74 Output | 0.00034381 | 0.00034701 | 0.00035556 | 0.0 | 13.75 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001834 | | | 7.27 Nlocal: 625 ave 626 max 624 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 297.5 ave 302 max 295 min Histogram: 1 1 1 0 0 0 0 0 0 1 Neighs: 7225.25 ave 7274 max 7166 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 28901 Ave neighs/atom = 11.5604 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 150 0 2.164026 0 2.164026 46.2143 151 0 0.78484652 0 0.78484652 37.201016 152 0 -0.53220147 0 -0.53220147 28.31039 153 0 -0.76945657 0 -0.76945657 26.654813 154 0 -0.97389355 0 -0.97389355 25.172631 155 0 -1.1121323 0 -1.1121323 24.176118 156 0 -1.2538928 0 -1.2538928 23.119317 157 0 -1.3665188 0 -1.3665188 22.292607 158 0 -1.4259149 0 -1.4259149 21.867054 159 0 -1.481832 0 -1.481832 21.45175 160 0 -1.520998 0 -1.520998 21.161041 Loop time of 0.00257475 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.16402596912295 -1.48183195746437 -1.5209980461186 Force two-norm initial, final = 9830.6663 550.86205 Force max component initial, final = 1986.2987 230.36236 Final line search alpha, max atom move = 0.00092437588 0.21294141 Iterations, force evaluations = 10 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011793 | 0.0012738 | 0.0015353 | 0.4 | 49.47 Neigh | 0.00037912 | 0.0003837 | 0.00039111 | 0.0 | 14.90 Comm | 0.000129 | 0.00038598 | 0.00048241 | 0.0 | 14.99 Output | 0.00035209 | 0.00035469 | 0.00036236 | 0.0 | 13.78 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001766 | | | 6.86 Nlocal: 625 ave 626 max 624 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 295 ave 298 max 292 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 7222.75 ave 7330 max 7143 min Histogram: 1 1 0 0 0 1 0 0 0 1 Total # of neighbors = 28891 Ave neighs/atom = 11.5564 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 160 0 2.0266024 0 2.0266024 45.112393 161 0 -0.19459866 0 -0.19459866 30.473894 162 0 -0.77589469 0 -0.77589469 26.429378 163 0 -0.99215865 0 -0.99215865 24.924626 164 0 -1.1752634 0 -1.1752634 23.599505 165 0 -1.3315633 0 -1.3315633 22.455601 166 0 -1.4420228 0 -1.4420228 21.628144 167 0 -1.5193174 0 -1.5193174 21.060623 168 0 -1.5623537 0 -1.5623537 20.734753 169 0 -1.6121094 0 -1.6121094 20.353819 170 0 -1.6484102 0 -1.6484102 20.091949 Loop time of 0.00234185 on 4 procs for 10 steps with 2500 atoms 94.4% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.02660237714753 -1.61210944457672 -1.64841021879522 Force two-norm initial, final = 9689.5665 423.95592 Force max component initial, final = 848.08631 99.474892 Final line search alpha, max atom move = 0.00035442791 0.035256678 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010132 | 0.0010997 | 0.0013202 | 0.4 | 46.96 Neigh | 0.00038145 | 0.00038555 | 0.00038915 | 0.0 | 16.46 Comm | 0.0001171 | 0.00033735 | 0.00042801 | 0.0 | 14.41 Output | 0.00034382 | 0.00034694 | 0.00035532 | 0.0 | 14.81 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001723 | | | 7.36 Nlocal: 625 ave 630 max 620 min Histogram: 1 0 0 0 1 0 1 0 0 1 Nghost: 296 ave 301 max 293 min Histogram: 1 1 0 1 0 0 0 0 0 1 Neighs: 7218.25 ave 7302 max 7142 min Histogram: 1 0 0 0 2 0 0 0 0 1 Total # of neighbors = 28873 Ave neighs/atom = 11.5492 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 170 0 2.1800288 0 2.1800288 46.147333 171 0 0.31529446 0 0.31529446 33.909958 172 0 -0.62909716 0 -0.62909716 27.485301 173 0 -0.86300663 0 -0.86300663 25.825076 174 0 -1.0924388 0 -1.0924388 24.198631 175 0 -1.2188249 0 -1.2188249 23.269118 176 0 -1.3528349 0 -1.3528349 22.287165 177 0 -1.4262852 0 -1.4262852 21.752726 178 0 -1.47922 0 -1.47922 21.355371 179 0 -1.52891 0 -1.52891 20.984916 180 0 -1.5725581 0 -1.5725581 20.669571 Loop time of 0.025541 on 4 procs for 10 steps with 2500 atoms 75.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.18002878648536 -1.52890998270094 -1.57255807094583 Force two-norm initial, final = 9742.4262 431.22925 Force max component initial, final = 1279.3763 95.938815 Final line search alpha, max atom move = 0.00040244283 0.038609888 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010228 | 0.0011043 | 0.0013209 | 0.4 | 4.32 Neigh | 0.00042417 | 0.00042905 | 0.00043965 | 0.0 | 1.68 Comm | 0.00013664 | 0.0003482 | 0.00043277 | 0.0 | 1.36 Output | 0.0004693 | 0.0062174 | 0.023459 | 12.6 | 24.34 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01744 | | | 68.29 Nlocal: 625 ave 630 max 621 min Histogram: 1 0 0 1 1 0 0 0 0 1 Nghost: 296.25 ave 300 max 292 min Histogram: 1 0 0 0 0 1 1 0 0 1 Neighs: 7233.75 ave 7257 max 7200 min Histogram: 1 0 0 0 0 1 0 0 1 1 Total # of neighbors = 28935 Ave neighs/atom = 11.574 Neighbor list builds = 3 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 180 0 2.0140541 0 2.0140541 44.913647 181 0 -0.00068324159 0 -0.00068324159 31.656315 182 0 -0.5704119 0 -0.5704119 27.771485 183 0 -0.804924 0 -0.804924 26.141306 184 0 -1.1097361 0 -1.1097361 23.967447 185 0 -1.2431187 0 -1.2431187 23.017777 186 0 -1.3941781 0 -1.3941781 21.903856 187 0 -1.4668844 0 -1.4668844 21.366317 188 0 -1.566908 0 -1.566908 20.618083 189 0 -1.627155 0 -1.627155 20.17678 190 0 -1.6669761 0 -1.6669761 19.874967 Loop time of 0.00239791 on 4 procs for 10 steps with 2500 atoms 94.3% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2.01405412967428 -1.62715495404855 -1.66697608066694 Force two-norm initial, final = 9805.7084 443.48997 Force max component initial, final = 1079.8915 143.38487 Final line search alpha, max atom move = 0.00091262305 0.13085634 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010046 | 0.001082 | 0.0013076 | 0.4 | 45.12 Neigh | 0.00031179 | 0.00031432 | 0.0003217 | 0.0 | 13.11 Comm | 0.00011091 | 0.00034392 | 0.0004236 | 0.0 | 14.34 Output | 0.00046059 | 0.00046319 | 0.00047024 | 0.0 | 19.32 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001945 | | | 8.11 Nlocal: 625 ave 625 max 625 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 297.25 ave 299 max 296 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 7221.25 ave 7268 max 7160 min Histogram: 1 0 0 1 0 0 0 0 0 2 Total # of neighbors = 28885 Ave neighs/atom = 11.554 Neighbor list builds = 2 Dangerous builds = 0 minimize 0.001 0.001 10 1000 Generated 0 of 4950 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.08 | 6.08 | 6.08 Mbytes Step Temp E_pair E_mol TotEng Press 190 0 1.631462 0 1.631462 42.243398 191 0 -0.18357811 0 -0.18357811 30.266784 192 0 -0.96402063 0 -0.96402063 24.886724 193 0 -1.1564717 0 -1.1564717 23.529295 194 0 -1.3259777 0 -1.3259777 22.282185 195 0 -1.4555688 0 -1.4555688 21.349356 196 0 -1.530397 0 -1.530397 20.788432 197 0 -1.6032507 0 -1.6032507 20.251484 198 0 -1.6539802 0 -1.6539802 19.874889 199 0 -1.699417 0 -1.699417 19.530986 200 0 -1.7357247 0 -1.7357247 19.267467 Loop time of 0.00323117 on 4 procs for 10 steps with 2500 atoms 100.0% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 1.63146203700577 -1.69941698134501 -1.73572465139308 Force two-norm initial, final = 8884.86 460.8284 Force max component initial, final = 1035.2478 175.78929 Final line search alpha, max atom move = 0.00054669585 0.096103277 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0014457 | 0.0015648 | 0.0018862 | 0.5 | 48.43 Neigh | 0.00049853 | 0.00050915 | 0.00051494 | 0.0 | 15.76 Comm | 0.00016409 | 0.000491 | 0.0006104 | 0.0 | 15.20 Output | 0.00043489 | 0.0004401 | 0.00045239 | 0.0 | 13.62 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002261 | | | 7.00 Nlocal: 625 ave 631 max 622 min Histogram: 1 1 1 0 0 0 0 0 0 1 Nghost: 295.25 ave 303 max 288 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 7236.25 ave 7363 max 7170 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 28945 Ave neighs/atom = 11.578 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:00:00