LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -77.3793 0) to (77.3752 77.3793 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72365 5.72365 4.05 Created 1462 atoms 1462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72365 5.72365 4.05 Created 1462 atoms 1462 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 19 38 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 32 atoms, new total = 2892 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 19 38 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 9.986 | 9.986 | 9.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9671.7557 0 -9671.7557 -1135.0785 259 0 -9704.0508 0 -9704.0508 -6326.9594 Loop time of 4.61191 on 1 procs for 259 steps with 2892 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9671.75571741 -9704.05079733 -9704.05079733 Force two-norm initial, final = 16.5892 1.38234e-05 Force max component initial, final = 2.49942 1.73698e-06 Final line search alpha, max atom move = 1 1.73698e-06 Iterations, force evaluations = 259 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5314 | 4.5314 | 4.5314 | 0.0 | 98.25 Neigh | 0.0083919 | 0.0083919 | 0.0083919 | 0.0 | 0.18 Comm | 0.042041 | 0.042041 | 0.042041 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03012 | | | 0.65 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16488 ave 16488 max 16488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338888 ave 338888 max 338888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338888 Ave neighs/atom = 117.181 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.986 | 9.986 | 9.986 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259 0 -9704.0508 0 -9704.0508 -6326.9594 48496.696 1259 0 -9704.4307 0 -9704.4307 -2159.895 48238.886 Loop time of 23.6756 on 1 procs for 1000 steps with 2892 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9704.05079733 -9704.43071053 -9704.43071069 Force two-norm initial, final = 201.662 0.0704631 Force max component initial, final = 143.547 0.0436758 Final line search alpha, max atom move = 0.0380926 0.00166373 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.746 | 22.746 | 22.746 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1745 | 0.1745 | 0.1745 | 0.0 | 0.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7554 | | | 3.19 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16512 ave 16512 max 16512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339690 ave 339690 max 339690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339690 Ave neighs/atom = 117.459 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 19 38 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.499 | 9.499 | 9.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9704.4307 0 -9704.4307 -2159.895 Loop time of 0 on 1 procs for 0 steps with 2892 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16512 ave 16512 max 16512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339795 ave 339795 max 339795 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339795 Ave neighs/atom = 117.495 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.499 | 9.499 | 9.499 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9704.4307 77.18239 154.75856 4.0385398 -2159.895 -1.0001483 -6477.2383 -1.4465152 -9704.4307 2.5691115 282.05527 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2892 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16512 ave 16512 max 16512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339795 ave 339795 max 339795 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 404488 ave 404488 max 404488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 404488 Ave neighs/atom = 139.864 Neighbor list builds = 0 Dangerous builds = 0 -9704.43071068537 2892 2.56911149648571 This indicates that LAMMPS ran successfully Total wall time: 0:00:28