LAMMPS (8 Mar 2018) using 1 OpenMP thread(s) per MPI task # REAX potential for Nitroamines system # ..... dimension 3 boundary p p p units real atom_style charge read_data data.FC orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50) 1 by 1 by 1 MPI processor grid reading atoms ... 17280 atoms pair_style reax/c NULL pair_coeff * * ffield.reax.FC C F Reading potential file ffield.reax.FC with DATE: 2013-06-28 neighbor 2. bin neigh_modify every 10 delay 0 check no fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c # should equilibrate much longer in practice fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 timestep 0.2 thermo_style custom step temp epair etotal press thermo 1 dump 4 all xyz 5000 dumpnpt.xyz run 10 Neighbor list info ... update every 10 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 28 27 17 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) = 470 | 470 | 470 Mbytes Step Temp E_pair TotEng Press 0 0 -808525.04 -808525.04 58194.694 1 4.9935726 -808803.89 -808546.69 58205.825 2 19.98696 -809640.54 -808611.1 58239.155 3 45.012616 -811035.31 -808716.91 58294.499 4 80.103613 -812988.6 -808862.83 58371.547 5 125.26228 -815500.71 -809049.03 58469.871 6 180.4316 -818571.61 -809278.4 58588.935 7 245.47913 -822200.79 -809557.28 58728.142 8 320.17692 -826387.27 -809896.43 58886.877 9 404.17073 -831129.48 -810312.5 59064.551 10 497.02486 -836425.19 -810825.72 59260.714 Loop time of 21.5054 on 1 procs for 10 steps with 17280 atoms Performance: 0.008 ns/day, 2986.857 hours/ns, 0.465 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.008 | 19.008 | 19.008 | 0.0 | 88.39 Neigh | 0.084401 | 0.084401 | 0.084401 | 0.0 | 0.39 Comm | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.00 Output | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.00 Modify | 2.4109 | 2.4109 | 2.4109 | 0.0 | 11.21 Other | | 0.0004592 | | | 0.00 Nlocal: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5352 ave 5352 max 5352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621360 Ave neighs/atom = 151.699 Neighbor list builds = 1 Dangerous builds not checked unfix 1 fix 1 all nvt temp 100.0 100.0 100.0 thermo_style custom step temp epair etotal press timestep 0.2 #dump 5 all xyz 5000 dumpnvt.xyz #dump 6 all custom 5000 dumpidtype.dat id type x y z run 10 Per MPI rank memory allocation (min/avg/max) = 470 | 470 | 470 Mbytes Step Temp E_pair TotEng Press 10 497.02486 -836425.19 -810825.72 59260.714 11 601.65141 -841814.22 -810825.91 59489.422 12 716.37599 -847724.72 -810827.48 59738.295 13 841.27961 -854161.75 -810831.29 60008.162 14 976.46663 -861131.81 -810838.49 60300.362 15 1122.0668 -868643.09 -810850.57 60616.791 16 1278.2373 -876705.56 -810869.41 60959.94 17 1445.1655 -885331.16 -810897.31 61332.931 18 1623.072 -894534.04 -810937.04 61739.541 19 1812.1865 -904337.99 -811000.57 62200.561 20 2011.5899 -915379.19 -811771.41 63361.151 Loop time of 21.362 on 1 procs for 10 steps with 17280 atoms Performance: 0.008 ns/day, 2966.945 hours/ns, 0.468 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.793 | 18.793 | 18.793 | 0.0 | 87.97 Neigh | 0.077047 | 0.077047 | 0.077047 | 0.0 | 0.36 Comm | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.00 Output | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.00 Modify | 2.4897 | 2.4897 | 2.4897 | 0.0 | 11.65 Other | | 0.0004568 | | | 0.00 Nlocal: 17280 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5352 ave 5352 max 5352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2621360 Ave neighs/atom = 151.699 Neighbor list builds = 1 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:47