diff --git a/examples/kim/log.kim.lj.12Jul12.mac_mpi.1 b/examples/kim/log.kim.lj.12Jul12.mac_mpi.1 new file mode 100644 index 0000000000..15c7def195 --- /dev/null +++ b/examples/kim/log.kim.lj.12Jul12.mac_mpi.1 @@ -0,0 +1,69 @@ +LAMMPS (4 Jul 2012) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + +#pair_style lj/cut 8.1500 +#pair_coeff 1 1 0.0031 2.7400 +#pair_modify shift yes + +pair_style kim KIMvirial ex_model_Ne_P_fastLJ +pair_coeff * * Ne + +mass 1 20.18 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Memory usage per processor = 18.2361 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -741.55469 0 85.684388 -34.939092 + 100 108.37517 -362.56658 0 85.694308 3963.7892 +Loop time of 10.2127 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 8.82241 (86.3864) +Neigh time (%) = 1.12095 (10.976) +Comm time (%) = 0.057646 (0.564453) +Outpt time (%) = 0.000280142 (0.00274307) +Other time (%) = 0.21144 (2.07035) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 20131 ave 20131 max 20131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2092355 +Ave neighs/atom = 65.3861 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.12Jul12.mac_mpi.4 b/examples/kim/log.kim.lj.12Jul12.mac_mpi.4 new file mode 100644 index 0000000000..54a7e04b39 --- /dev/null +++ b/examples/kim/log.kim.lj.12Jul12.mac_mpi.4 @@ -0,0 +1,69 @@ +LAMMPS (4 Jul 2012) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + +#pair_style lj/cut 8.1500 +#pair_coeff 1 1 0.0031 2.7400 +#pair_modify shift yes + +pair_style kim KIMvirial ex_model_Ne_P_fastLJ +pair_coeff * * Ne + +mass 1 20.18 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Memory usage per processor = 5.52308 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -741.55469 0 85.684388 -34.939092 + 100 108.37517 -362.56658 0 85.694308 3963.7892 +Loop time of 6.68624 on 4 procs for 100 steps with 32000 atoms + +Pair time (%) = 4.42383 (66.1631) +Neigh time (%) = 0.621215 (9.29094) +Comm time (%) = 1.46399 (21.8955) +Outpt time (%) = 0.000444174 (0.0066431) +Other time (%) = 0.176772 (2.64382) + +Nlocal: 8000 ave 8010 max 7989 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 9240.25 ave 9249 max 9228 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 555266 ave 555920 max 554805 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 2221065 +Ave neighs/atom = 69.4083 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.1 b/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.1 new file mode 100644 index 0000000000..00fa255bba --- /dev/null +++ b/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.1 @@ -0,0 +1,69 @@ +LAMMPS (4 Jul 2012) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0031 2.7400 +pair_modify shift yes + +#pair_style kim KIMvirial ex_model_Ne_P_fastLJ +#pair_coeff * * Ne + +mass 1 20.18 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Memory usage per processor = 16.8628 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -741.55469 0 85.684388 -34.939092 + 100 108.37517 -362.56658 0 85.694308 3963.7892 +Loop time of 9.04237 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 8.05938 (89.1291) +Neigh time (%) = 0.716913 (7.92838) +Comm time (%) = 0.0567551 (0.627657) +Outpt time (%) = 0.000283003 (0.00312974) +Other time (%) = 0.209034 (2.31172) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 20131 ave 20131 max 20131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1889091 +Ave neighs/atom = 59.0341 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.4 b/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.4 new file mode 100644 index 0000000000..9c843f9da2 --- /dev/null +++ b/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.4 @@ -0,0 +1,69 @@ +LAMMPS (4 Jul 2012) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units metal +atom_style atomic + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0031 2.7400 +pair_modify shift yes + +#pair_style kim KIMvirial ex_model_Ne_P_fastLJ +#pair_coeff * * Ne + +mass 1 20.18 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Memory usage per processor = 5.06532 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -741.55469 0 85.684388 -34.939092 + 100 108.37517 -362.56658 0 85.694308 3963.7892 +Loop time of 5.41714 on 4 procs for 100 steps with 32000 atoms + +Pair time (%) = 3.56125 (65.7403) +Neigh time (%) = 0.338938 (6.25676) +Comm time (%) = 1.25705 (23.205) +Outpt time (%) = 0.000448763 (0.00828413) +Other time (%) = 0.259463 (4.78966) + +Nlocal: 8000 ave 8010 max 7989 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 9240.25 ave 9249 max 9228 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 472273 ave 473390 max 471652 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 1889091 +Ave neighs/atom = 59.0341 +Neighbor list builds = 5 +Dangerous builds = 0