LAMMPS (6 Jul 2017) units real atom_style charge atom_modify map array atom_modify sort 0 0.0 read_data data.diamond triclinic box = (0 0 0) to (7.134 7.134 7.134) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... 64 atoms reading velocities ... 64 velocities neighbor 1.0 bin neigh_modify delay 0 every 5 check no fix 1 all nve fix 2 all external pf/callback 1 1 fix_modify 2 energy yes thermo_style custom step temp etotal ke pe lx ly lz pxx pyy pzz press thermo 1 timestep 0.5 run 10 Neighbor list info ... update every 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 0 ghost atom cutoff = 0 binsize = 7.134, bins = 1 1 1 0 neighbor lists, perpetual/occasional/extra = 0 0 0 Per MPI rank memory allocation (min/avg/max) = 2.3 | 2.3 | 2.3 Mbytes Step Temp TotEng KinEng PotEng Lx Ly Lz Pxx Pyy Pzz Press 0 298.24835 -69593.587 56.008365 -69649.595 7.134 7.134 7.134 -19980.19 -21024.038 -21097.458 -20700.562 1 295.24358 -69593.585 55.444098 -69649.029 7.134 7.134 7.134 -19778.833 -20799.657 -20854.156 -20477.549 2 286.37211 -69593.58 53.778115 -69647.358 7.134 7.134 7.134 -19227.52 -20177.28 -20176.12 -19860.306 3 272.062 -69593.572 51.090804 -69644.663 7.134 7.134 7.134 -18360.869 -19189.684 -19100.021 -18883.525 4 253.01834 -69593.561 47.514575 -69641.075 7.134 7.134 7.134 -17198.143 -17855.03 -17652.036 -17568.403 5 230.19242 -69593.547 43.228073 -69636.775 7.134 7.134 7.134 -15750.247 -16183.764 -15854.145 -15929.386 6 204.71787 -69593.533 38.44418 -69631.977 7.134 7.134 7.134 -14083.498 -14247.434 -13789.835 -14040.256 7 177.82397 -69593.518 33.393748 -69626.911 7.134 7.134 7.134 -12340.963 -12202.878 -11623.171 -12055.671 8 150.76736 -69593.503 28.312758 -69621.816 7.134 7.134 7.134 -10637.824 -10180.827 -9495.0496 -10104.567 9 124.7737 -69593.49 23.431383 -69616.921 7.134 7.134 7.134 -9113.3842 -8339.0492 -7572.8076 -8341.747 10 100.98183 -69593.478 18.963481 -69612.442 7.134 7.134 7.134 -7833.9349 -6756.9749 -5945.8968 -6845.6022 Loop time of 2.20497 on 1 procs for 10 steps with 64 atoms Performance: 0.196 ns/day, 122.499 hours/ns, 4.535 timesteps/s 0.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 1.4305e-06 | 1.4305e-06 | 1.4305e-06 | 0.0 | 0.00 Comm | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Output | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.03 Modify | 2.2042 | 2.2042 | 2.2042 | 0.0 | 99.96 Other | | 6.533e-05 | | | 0.00 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 2 Dangerous builds not checked Total wall time: 0:00:02