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 1 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 velocity all create 1.44 87287 loop geom pair_style morse/gpu 2.5 pair_coeff 1 1 2.5 2.0 1.5 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 = 4.35997 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -31.742119 0 -29.582659 9.6523673 100 0.64007193 -30.749402 0 -29.789534 9.7272786 200 0.65881896 -30.770423 0 -29.782441 9.7198623 300 0.6815965 -30.811496 0 -29.789357 9.7014945 400 0.67454202 -30.809529 0 -29.797969 9.6921544 Loop time of 0.327008 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms Pair time (%) = 0.12424 (37.9931) Neigh time (%) = 0.122495 (37.4595) Comm time (%) = 0.0681299 (20.8343) Outpt time (%) = 0.00107503 (0.328747) Other time (%) = 0.0110672 (3.38437) Nlocal: 1333.33 ave 1399 max 1298 min Histogram: 2 0 0 0 0 0 0 0 0 1 Nghost: 3526.67 ave 3629 max 3341 min Histogram: 1 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 0 FullNghs: 101649 ave 106570 max 98646 min Histogram: 1 1 0 0 0 0 0 0 0 1 Total # of neighbors = 304946 Ave neighs/atom = 76.2365 Neighbor list builds = 20 Dangerous builds = 0