diff --git a/couple/lammps_quest/log.lammps.1 b/couple/lammps_quest/log.lammps.1 new file mode 100644 index 0000000000..71e4ac56fc --- /dev/null +++ b/couple/lammps_quest/log.lammps.1 @@ -0,0 +1,58 @@ +LAMMPS (20 Sep 2010) +# LAMMPS input for coupling MD/Quantum + +units metal +dimension 3 +atom_style atomic +atom_modify sort 0 0.0 + +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.43 5.43 5.43) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 8 atoms +mass 1 28.08 + +velocity all create 300.0 87293 loop geom + +fix 1 all nve +fix 2 all external + +dump 1 all custom 1 dump.md id type x y z fx fy fz +thermo 1 +run 10 +Memory usage per processor = 1.25982 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 0 0 0.2714463 1810.9378 + 1 298.22165 0 0 0.26983722 1800.2029 + 2 293.2839 0 0 0.26536943 1770.3964 + 3 286.18537 0 0 0.25894654 1727.5464 + 4 277.61576 0 0 0.25119258 1675.8163 + 5 267.3325 0 0 0.24188807 1613.7418 + 6 254.94702 0 0 0.23068142 1538.9774 + 7 240.91176 0 0 0.21798202 1454.2541 + 8 226.27996 0 0 0.20474287 1365.9298 + 9 212.1059 0 0 0.19191788 1280.3687 + 10 199.27609 0 0 0.18030919 1202.922 +Loop time of 80.663 on 1 procs for 10 steps with 8 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 0 (0) +Comm time (%) = 4.91142e-05 (6.08882e-05) +Outpt time (%) = 0.00111485 (0.0013821) +Other time (%) = 80.6618 (99.9986) + +Nlocal: 8 ave 8 max 8 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/couple/lammps_quest/log.lammps.4 b/couple/lammps_quest/log.lammps.4 new file mode 100644 index 0000000000..350878f60e --- /dev/null +++ b/couple/lammps_quest/log.lammps.4 @@ -0,0 +1,58 @@ +LAMMPS (20 Sep 2010) +# LAMMPS input for coupling MD/Quantum + +units metal +dimension 3 +atom_style atomic +atom_modify sort 0 0.0 + +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +Created orthogonal box = (0 0 0) to (5.43 5.43 5.43) + 1 by 2 by 2 processor grid +create_atoms 1 box +Created 8 atoms +mass 1 28.08 + +velocity all create 300.0 87293 loop geom + +fix 1 all nve +fix 2 all external + +dump 1 all custom 1 dump.md id type x y z fx fy fz +thermo 1 +run 10 +Memory usage per processor = 1.25928 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 0 0 0.2714463 1810.9378 + 1 298.22166 0 0 0.26983722 1800.2029 + 2 293.28391 0 0 0.26536944 1770.3964 + 3 286.18538 0 0 0.25894655 1727.5464 + 4 277.61578 0 0 0.25119259 1675.8164 + 5 267.33252 0 0 0.24188809 1613.7419 + 6 254.94703 0 0 0.23068143 1538.9774 + 7 240.91175 0 0 0.21798202 1454.254 + 8 226.27997 0 0 0.20474287 1365.9299 + 9 212.10594 0 0 0.19191791 1280.3689 + 10 199.27613 0 0 0.18030923 1202.9223 +Loop time of 79.8256 on 4 procs for 10 steps with 8 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000365376 (0.000457718) +Outpt time (%) = 0.00169969 (0.00212925) +Other time (%) = 79.8236 (99.9974) + +Nlocal: 2 ave 2 max 2 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5 ave 5 max 5 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0