LAMMPS (7 Dec 2015) # water_nvt units real atom_style full boundary p p p pair_style lj/charmm/coul/charmm 8.0 12.0 8.0 12.0 pair_modify mix arithmetic dielectric 1.0 special_bonds lj 0.000000 0.000000 1.000000 coul 0.000000 0.000000 0.000000 bond_style harmonic angle_style harmonic read_data water_nvt.data orthogonal box = (0 0 0) to (14.4089 14.4089 14.4089) 1 by 1 by 1 MPI processor grid reading atoms ... 300 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 200 bonds reading angles ... 100 angles 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors group mobile union all 300 atoms in group mobile timestep 1 fix 1 mobile nvt temp 298.15 298.15 10.0 velocity mobile create 298.15 1473929448 mom yes rot yes dist gaussian dump 1 all atom 10 water_nvt.dump dump_modify 1 scale no image yes dump 2 all custom 10 water_nvt.veldump vx vy vz thermo_style custom etotal ke pe ebond eangle edihed eimp evdwl ecoul elong temp press thermo_modify line multi thermo 10 thermo_modify flush yes restart 10 water_nvt1.rst water_nvt2.rst run 10000 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7 -> bins = 3 3 3 Memory usage per processor = 6.83577 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 652.3490 KinEng = 265.7298 PotEng = 386.6192 E_bond = 90.7527 E_angle = 49.0118 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 235.0532 E_coul = 11.8015 E_long = 0.0000 Temp = 298.1500 Press = 29171.9058 ---------------- Step 10000 ----- CPU = 91.6921 (sec) ---------------- TotEng = -1514.1967 KinEng = 252.7764 PotEng = -1766.9731 E_bond = 97.8483 E_angle = 59.8195 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 107.7158 E_coul = -2032.3567 E_long = 0.0000 Temp = 283.6162 Press = -16681.9029 Loop time of 91.6922 on 1 procs for 10000 steps with 300 atoms Performance: 9.423 ns/day, 2.547 hours/ns, 109.061 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.865 | 69.865 | 69.865 | 0.0 | 76.20 Bond | 0.1997 | 0.1997 | 0.1997 | 0.0 | 0.22 Neigh | 6.6576 | 6.6576 | 6.6576 | 0.0 | 7.26 Comm | 6.4637 | 6.4637 | 6.4637 | 0.0 | 7.05 Output | 8.2671 | 8.2671 | 8.2671 | 0.0 | 9.02 Modify | 0.13337 | 0.13337 | 0.13337 | 0.0 | 0.15 Other | | 0.1056 | | | 0.12 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7413 ave 7413 max 7413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171967 ave 171967 max 171967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171967 Ave neighs/atom = 573.223 Ave special neighs/atom = 2 Neighbor list builds = 1000 Dangerous builds = 0 write_restart water_nvt.rst Total wall time: 0:01:31