TACC: Starting up job 8737059 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... LAMMPS (31 Mar 2017) using 1 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines Reading data file ... orthogonal box = (-2427.24 -4539.46 2949.79) to (-2421.62 -4533.8 2956.09) 1 by 1 by 1 MPI processor grid WARNING: Atom style in data file differs from currently defined atom style (../read_data.cpp:455) reading atoms ... 100 atoms reading velocities ... 100 velocities scanning bonds ... 1 = max bonds/atom reading bonds ... 99 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 1 1 special bond factors coul: 0 1 1 2 = max # of 1-2 neighbors 2 = max # of special neighbors Last active /omp style is bond_style fene/omp Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 3 3 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/cut/omp, perpetual attributes: half, newton on, omp pair build: half/bin/newton/omp stencil: half/bin/3d/newton bin: standard (2) fix bond/swap, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.01 Per MPI rank memory allocation (min/avg/max) = 6.293 | 6.293 | 6.293 Mbytes CPULeft Step Temp c_Rg f_3[1] f_3[2] 0 0 0.84935506 2.4058247 0 0 2.6844656 1000 0.91891618 2.4135258 0 20 2.633091 2000 0.92001832 2.3563361 1 40 2.5911102 3000 0.95550004 2.3586245 1 60 2.5457795 4000 1.0107378 2.3734703 2 80 2.4781873 5000 0.89609443 2.5264828 2 100 2.4139727 6000 0.98893719 2.4423031 2 120 2.3608113 7000 0.88118238 2.4511231 2 140 2.3067183 8000 0.96882166 2.3633249 3 160 2.2523624 9000 0.93844543 2.4143179 4 180 2.1955605 10000 0.93040743 2.4288559 4 200 2.1387144 11000 0.94689663 2.4945144 4 220 2.0800789 12000 1.068205 2.5701432 4 240 2.0218992 13000 0.90061333 2.8586477 5 260 1.9648674 14000 1.0836929 3.2976863 5 280 1.9082936 15000 0.91367476 3.7302873 5 300 1.8482527 16000 0.98312688 4.8315137 6 320 1.7870025 17000 0.99802347 6.7130345 6 340 1.7247912 18000 1.0535069 9.3527318 6 360 1.6658536 19000 1.0564941 11.691656 6 380 1.6061954 20000 1.0332058 13.538957 8 400 1.5474304 21000 1.0007733 15.326147 8 420 1.4912178 22000 0.88136988 17.280114 9 440 1.4362099 23000 0.85492775 19.976087 9 460 1.382407 24000 0.98814087 22.695433 9 480 1.3285999 25000 0.84011446 25.090872 9 500 1.2734501 26000 0.91048799 27.166881 10 520 1.2179957 27000 0.79724643 29.119764 10 540 1.1628948 28000 0.85387053 30.803042 11 560 1.1083388 29000 0.8578537 32.041851 11 580 1.0549021 30000 0.86558293 33.300784 11 600 1.0004395 31000 0.9823383 34.878786 12 620 0.94647995 32000 0.97845376 36.934878 12 640 0.89400731 33000 0.91637909 38.679433 12 660 0.84371533 34000 0.87171854 40.492565 13 680 0.7944793 35000 0.9079305 42.654702 13 700 0.74411203 36000 0.92560109 45.154894 13 720 0.69652702 37000 0.88861627 47.900646 13 740 0.6475863 38000 0.93774365 50.278967 13 760 0.59850636 39000 0.93681794 52.559464 13 780 0.54732329 40000 1.0216478 54.929837 15 800 0.49740962 41000 0.92541712 57.653042 15 820 0.44539942 42000 0.87143963 60.067518 15 840 0.39481187 43000 0.94679974 62.572231 16 860 0.34194819 44000 0.93181753 65.025607 16 880 0.28763257 45000 0.91398099 67.692864 18 900 0.23400218 46000 1.0203522 71.127263 18 920 0.17857079 47000 0.98828007 74.763732 18 940 0.12128725 48000 0.98564959 78.319244 18 960 0.061828594 49000 1.0619761 82.167172 18 980 0 50000 1.0027494 85.826638 19 1000 Loop time of 3.15538 on 1 procs for 50000 steps with 100 atoms Performance: 13690910.752 tau/day, 15845.962 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6215 | 1.6215 | 1.6215 | 0.0 | 51.39 Bond | 0.17464 | 0.17464 | 0.17464 | 0.0 | 5.53 Neigh | 0.79914 | 0.79914 | 0.79914 | 0.0 | 25.33 Comm | 0.058589 | 0.058589 | 0.058589 | 0.0 | 1.86 Output | 0.023908 | 0.023908 | 0.023908 | 0.0 | 0.76 Modify | 0.38564 | 0.38564 | 0.38564 | 0.0 | 12.22 Other | | 0.09201 | | | 2.92 Nlocal: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2388 ave 2388 max 2388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2388 Ave neighs/atom = 23.88 Ave special neighs/atom = 1.98 Neighbor list builds = 1256 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:03 TACC: Shutdown complete. Exiting.