LAMMPS (7 Jan 2012) using 4 OpenMP thread(s) per MPI task 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 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 = 8.06259 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -9.0302557 0 -6.8707957 10.72095 100 0.76199815 -8.459509 0 -7.3167975 13.73806 200 0.76380702 -8.4655586 0 -7.3201345 13.73151 300 0.75759363 -8.4627181 0 -7.3266117 13.760512 400 0.7613863 -8.4619084 0 -7.3201144 13.741687 Loop time of 10.7983 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms Pair time (%) = 8.43655 (78.1287) Neigh time (%) = 1.51989 (14.0753) Comm time (%) = 0.804545 (7.45069) Outpt time (%) = 0.0247157 (0.228885) Other time (%) = 0.0125641 (0.116353) 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: 719111 ave 752349 max 697825 min Histogram: 1 1 0 0 0 0 0 0 0 1 Total # of neighbors = 2157333 Ave neighs/atom = 539.333 Neighbor list builds = 20 Dangerous builds = 0