LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) 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 orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) 1 by 1 by 1 MPI processor grid reading atoms ... 58 atoms #replicate 7 8 10 replicate 7 8 5 orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562) 1 by 1 by 1 MPI processor grid 16240 atoms Time spent = 0.000834942 secs velocity all create 300.0 9999 pair_style reax WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) pair_coeff * * ffield.reax 1 2 3 4 timestep 0.1 fix 2 all nve 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 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair reax, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 115.8 | 115.8 | 115.8 Mbytes Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 0 300 14521.612 -1616144.2 22296.712 -29858.677 5721.0921 -1601622.5 10 298.98728 14472.591 -1616093.9 21955.847 -24067.096 7389.148 -1601621.3 20 294.76158 14268.045 -1615890.1 19179.258 -10513.494 10789.925 -1601622 30 288.56967 13968.323 -1615591.2 13854.377 5833.02 13949.731 -1601622.9 40 282.06725 13653.571 -1615278.2 6259.9845 19406.33 14947.939 -1601624.6 50 274.84112 13303.787 -1614931.9 -2009.6832 26964.336 13346.855 -1601628.2 60 266.20153 12885.585 -1614519.7 -8441.1641 28485.532 10195.429 -1601634.1 70 259.17085 12545.262 -1614184.2 -11426.993 24941.516 6572.2953 -1601638.9 80 259.73004 12572.33 -1614216.7 -10867.598 16928.461 3033.9021 -1601644.3 90 269.2352 13032.431 -1614679 -7962.3129 4931.5317 -280.22164 -1601646.6 100 280.67181 13586.024 -1615234.3 -3606.1519 -8769.8482 -2527.5887 -1601648.3 Loop time of 358.104 on 1 procs for 100 steps with 16240 atoms Performance: 0.002 ns/day, 9947.338 hours/ns, 0.279 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 358.07 | 358.07 | 358.07 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 0.00 Output | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.00 Modify | 0.012679 | 0.012679 | 0.012679 | 0.0 | 0.00 Other | | 0.006895 | | | 0.00 Nlocal: 16240 ave 16240 max 16240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6699752 Ave neighs/atom = 412.546 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:06:02