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) 2 by 2 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 2 by 2 MPI processor grid 32480 atoms replicate CPU = 0.001 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/REAXFF/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) = 647.0 | 647.0 | 647.0 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 21746.771 -23987.411 7610.2901 -3203091.6 20 295.58551 28616.736 -3231710.1 18178.439 -10871.954 10603.303 -3203093.3 30 289.48844 28026.456 -3231123.2 12146.289 4985.5678 13364.519 -3203096.8 40 282.66406 27365.762 -3230467.4 4284.8179 18133.406 14134.156 -3203101.7 50 274.97009 26620.88 -3229730.3 -3718.6796 25520.338 12552.205 -3203109.5 60 266.11302 25763.394 -3228883.8 -9271.5644 27307.146 9753.1034 -3203120.4 70 259.32636 25106.352 -3228237.1 -11150.66 24238.705 6578.7141 -3203130.8 80 260.33966 25204.454 -3228344.1 -9576.2474 16737.753 3454.7607 -3203139.7 90 269.90207 26130.226 -3229275.5 -5905.8809 5246.1687 467.42114 -3203145.2 100 280.76722 27182.122 -3230330.6 -1363.4752 -8133.2096 -1689.5922 -3203148.5 Loop time of 69.1187 on 4 procs for 100 steps with 32480 atoms Performance: 0.013 ns/day, 1919.965 hours/ns, 1.447 timesteps/s 97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.964 | 48.533 | 51.423 | 29.3 | 70.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19604 | 3.0913 | 5.6647 | 116.3 | 4.47 Output | 0.00074649 | 0.0011722 | 0.0023553 | 2.0 | 0.00 Modify | 17.48 | 17.485 | 17.489 | 0.1 | 25.30 Other | | 0.008528 | | | 0.01 Nlocal: 8120.00 ave 8120 max 8120 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 21992.0 ave 21992 max 21992 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13930976 Ave neighs/atom = 428.90936 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:01:10