LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # ReaxFF benchmark: simulation of PETN crystal, replicated unit cell units real atom_style charge read_data data.reax Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4910650 9.4910650 6.9912300) 1 by 1 by 1 MPI processor grid reading atoms ... 58 atoms read_data CPU = 0.000 seconds replicate 7 8 10 Replicating atoms ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (66.437455 75.928520 69.912300) 1 by 1 by 1 MPI processor grid 32480 atoms replicate CPU = 0.002 seconds velocity all create 300.0 9999 pair_style reax/c NULL pair_coeff * * ffield.reax C H O N WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) timestep 0.1 fix 1 all nve fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c thermo 10 thermo_style custom step temp ke pe pxx pyy pzz etotal run 100 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 12 13 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 1727.0 | 1727.0 | 1727.0 Mbytes Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 0 300 29044.119 -3232140.8 22804.879 -29365.593 6302.5638 -3203096.6 10 299.37479 28983.59 -3232075.2 21746.783 -23987.396 7610.3039 -3203091.6 20 295.58549 28616.733 -3231710.1 18178.443 -10872.027 10603.19 -3203093.3 30 289.48845 28026.456 -3231123.3 12146.101 4985.2572 13364.258 -3203096.8 40 282.66408 27365.763 -3230467.5 4284.1187 18132.512 14133.51 -3203101.7 50 274.97007 26620.878 -3229730.4 -3718.933 25520.016 12551.903 -3203109.5 60 266.11301 25763.393 -3228883.8 -9271.3498 27307.451 9753.2362 -3203120.4 70 259.32635 25106.351 -3228237.2 -11150.623 24238.509 6578.531 -3203130.8 80 260.33969 25204.456 -3228344.2 -9576.4144 16737.758 3454.6426 -3203139.7 90 269.9021 26130.229 -3229275.5 -5905.8652 5246.3236 467.53439 -3203145.2 100 280.76723 27182.123 -3230330.6 -1363.6002 -8133.2093 -1689.6535 -3203148.5 Loop time of 213.234 on 1 procs for 100 steps with 32480 atoms Performance: 0.004 ns/day, 5923.154 hours/ns, 0.469 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157 | 157 | 157 | 0.0 | 73.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 0.01 Output | 0.0022025 | 0.0022025 | 0.0022025 | 0.0 | 0.00 Modify | 56.19 | 56.19 | 56.19 | 0.0 | 26.35 Other | | 0.01211 | | | 0.01 Nlocal: 32480.0 ave 32480 max 32480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 45128.0 ave 45128 max 45128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12778082 Ave neighs/atom = 393.41385 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:03:37