LAMMPS (7 Jan 2012) using 4 OpenMP thread(s) per MPI task package gpu force 0 0 1 variable x index 1 variable y index 1 variable z index 1 variable xx equal 10*$x variable xx equal 10*1 variable yy equal 10*$y variable yy equal 10*1 variable zz equal 10*$z variable zz equal 10*1 units lj atom_style atomic newton off lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 ${xx} 0 ${yy} 0 ${zz} region box block 0 10 0 ${yy} 0 ${zz} region box block 0 10 0 10 0 ${zz} region box block 0 10 0 10 0 10 create_box 2 box Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 3 MPI processor grid create_atoms 1 box Created 4000 atoms mass 1 1.0 mass 2 1.0 set type 1 type/fraction 2 0.5 190343 2038 settings made for type/fraction velocity all create 1.44 87287 loop geom pair_style table/gpu linear 1000 pair_coeff 1 1 lj126_table.txt LJ_126_1.0 pair_coeff 1 2 lj126_table.txt LJ_126_1.0 pair_coeff 2 2 lj126_table.txt LJ_126_2.0 neighbor 0.3 bin neigh_modify delay 0 every 20 check no fix 1 all nve timestep 0.003 thermo 100 run 400 Memory usage per processor = 10.4976 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -9.0302565 0 -6.8707965 10.720955 100 0.76199819 -8.459509 0 -7.3167975 13.73806 200 0.76380712 -8.4655587 0 -7.3201344 13.73151 300 0.75759359 -8.4627181 0 -7.3266118 13.760512 400 0.76138623 -8.4619084 0 -7.3201146 13.741687 Loop time of 5.2826 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms Pair time (%) = 3.39541 (64.2752) Neigh time (%) = 1.64176 (31.0786) Comm time (%) = 0.210248 (3.98) Outpt time (%) = 0.0239763 (0.453873) Other time (%) = 0.0112154 (0.212308) Nlocal: 1333.33 ave 1400 max 1285 min Histogram: 1 0 1 0 0 0 0 0 0 1 Nghost: 15538 ave 15849 max 15341 min Histogram: 1 1 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 0 FullNghs: 911549 ave 961981 max 879447 min Histogram: 1 1 0 0 0 0 0 0 0 1 Total # of neighbors = 2734646 Ave neighs/atom = 683.662 Neighbor list builds = 20 Dangerous builds = 0