LAMMPS (5 Oct 2016) # 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) 2 by 2 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 ... 2 neighbor list requests 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 Memory usage per processor = 140.018 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 5.47494 on 4 procs for 10 steps with 17280 atoms Performance: 0.032 ns/day, 760.408 hours/ns, 1.827 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5958 | 4.7748 | 4.8852 | 5.4 | 87.21 Neigh | 0.021961 | 0.022104 | 0.022431 | 0.1 | 0.40 Comm | 0.0077388 | 0.11804 | 0.29694 | 34.2 | 2.16 Output | 0.00047708 | 0.00051123 | 0.0005939 | 0.2 | 0.01 Modify | 0.55906 | 0.55927 | 0.55946 | 0.0 | 10.22 Other | | 0.0002034 | | | 0.00 Nlocal: 4320 ave 4320 max 4320 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 691892 ave 691892 max 691892 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2767568 Ave neighs/atom = 160.16 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 Memory usage per processor = 140.018 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 5.49026 on 4 procs for 10 steps with 17280 atoms Performance: 0.031 ns/day, 762.536 hours/ns, 1.821 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5657 | 4.7603 | 4.8596 | 5.4 | 86.70 Neigh | 0.021023 | 0.021468 | 0.022176 | 0.3 | 0.39 Comm | 0.016467 | 0.1157 | 0.31031 | 34.7 | 2.11 Output | 0.00047684 | 0.00050694 | 0.00059295 | 0.2 | 0.01 Modify | 0.59135 | 0.59207 | 0.59251 | 0.1 | 10.78 Other | | 0.0001938 | | | 0.00 Nlocal: 4320 ave 4320 max 4320 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 691892 ave 691892 max 691892 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2767568 Ave neighs/atom = 160.16 Neighbor list builds = 1 Dangerous builds not checked Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:12