LAMMPS (17 Dec 2013) newton off package gpu force 0 0 1 units real atom_style atomic boundary p p p lattice fcc 4.8 Lattice spacing in x,y,z = 4.8 4.8 4.8 region waterbox block 0 8 0 8 0 8 create_box 1 waterbox Created orthogonal box = (0 0 0) to (38.4 38.4 38.4) 1 by 1 by 2 MPI processor grid create_atoms 1 region waterbox Created 2048 atoms pair_style sw/gpu pair_coeff * * mW.sw mW mass 1 18.015 #g/mol group mW type 1 2048 atoms in group mW neighbor 1.0 bin #Angstroms neigh_modify every 1 delay 2 check yes fix 1 all nve # fix 1 all npt temp 300.0 300.0 1000.0 iso 0.0 0.0 10000.0 velocity all create 300.0 2323 dist gaussian #Kelvin velocity all zero linear timestep 10 #femtoseconds thermo 10 compute 1 all pe/atom compute 2 all stress/atom run 100 Memory usage per processor = 2.85563 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -21582.285 0 -19751.769 -10367.35 10 163.26114 -20729.427 0 -19733.254 -9153.6073 20 175.57497 -20803.862 0 -19732.553 -5220.1623 30 200.13696 -20955.012 0 -19733.833 -1829.5044 40 214.47774 -21043.724 0 -19735.041 309.03349 50 220.45628 -21080.286 0 -19735.124 2153.0978 60 222.46219 -21093.087 0 -19735.685 2474.824 70 227.93408 -21126.744 0 -19735.955 3526.3716 80 228.70829 -21132.262 0 -19736.749 3486.039 90 230.73152 -21144.729 0 -19736.87 3926.9751 100 232.79698 -21157.351 0 -19736.889 4075.3592 Loop time of 1.88794 on 2 procs for 100 steps with 2048 atoms Pair time (%) = 1.47586 (78.1734) Neigh time (%) = 0.162179 (8.59028) Comm time (%) = 0.0525093 (2.78131) Outpt time (%) = 0.0258719 (1.37038) Other time (%) = 0.171512 (9.08463) Nlocal: 1024 ave 1035 max 1013 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3595 ave 3608 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 22092 ave 22310 max 21874 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 44184 Ave neighs/atom = 21.5742 Neighbor list builds = 23 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation