LAMMPS (30 Jul 2016) # 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 = 8.64141 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 = 41217.1767 ---------------- Step 10000 ----- CPU = 66.4756 (sec) ---------------- TotEng = -628.5841 KinEng = 287.5680 PotEng = -916.1521 E_bond = 97.9382 E_angle = 68.3724 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 100.6958 E_coul = -1183.1585 E_long = 0.0000 Temp = 322.6526 Press = -6586.6306 Loop time of 66.4756 on 1 procs for 10000 steps with 300 atoms Performance: 12.997 ns/day, 1.847 hours/ns, 150.431 timesteps/s 91.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.704 | 52.704 | 52.704 | 0.0 | 79.28 Bond | 0.17276 | 0.17276 | 0.17276 | 0.0 | 0.26 Neigh | 6.0868 | 6.0868 | 6.0868 | 0.0 | 9.16 Comm | 0.60666 | 0.60666 | 0.60666 | 0.0 | 0.91 Output | 6.6603 | 6.6603 | 6.6603 | 0.0 | 10.02 Modify | 0.12029 | 0.12029 | 0.12029 | 0.0 | 0.18 Other | | 0.1252 | | | 0.19 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172260 ave 172260 max 172260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172260 Ave neighs/atom = 574.2 Ave special neighs/atom = 2 Neighbor list builds = 1000 Dangerous builds = 0 write_restart water_nvt.rst Total wall time: 0:01:06