LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -61.8479 0) to (61.8439 61.8479 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57391 5.57391 4.05153 Created 933 atoms 933 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57391 5.57391 4.05153 Created 933 atoms 933 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 32 2 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 26 atoms, new total = 1840 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 32 2 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) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6106.076 0 -6106.076 8166.4324 485 0 -6157.419 0 -6157.419 -3048.4552 Loop time of 4.65244 on 1 procs for 485 steps with 1840 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6106.07599221 -6157.41898619 -6157.41898619 Force two-norm initial, final = 86.3602 3.80128e-05 Force max component initial, final = 19.1989 1.31881e-05 Final line search alpha, max atom move = 1 1.31881e-05 Iterations, force evaluations = 485 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5576 | 4.5576 | 4.5576 | 0.0 | 97.96 Neigh | 0.019344 | 0.019344 | 0.019344 | 0.0 | 0.42 Comm | 0.041197 | 0.041197 | 0.041197 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03428 | | | 0.74 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10964 ave 10964 max 10964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206348 ave 206348 max 206348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206348 Ave neighs/atom = 112.146 Neighbor list builds = 4 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 : 485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press Volume 485 0 -6157.419 0 -6157.419 -3048.4552 30993.482 1485 0 -6157.4729 0 -6157.4729 -1156.683 30932.282 Loop time of 10.1891 on 1 procs for 1000 steps with 1840 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6157.41898619 -6157.47294227 -6157.47294228 Force two-norm initial, final = 59.8166 0.0106307 Force max component initial, final = 53.11 0.00713326 Final line search alpha, max atom move = 0.0425833 0.000303758 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7521 | 9.7521 | 9.7521 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076357 | 0.076357 | 0.076357 | 0.0 | 0.75 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3606 | | | 3.54 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10964 ave 10964 max 10964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206345 ave 206345 max 206345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206345 Ave neighs/atom = 112.144 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 32 2 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) = 5.655 | 5.655 | 5.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6157.4729 0 -6157.4729 -1156.683 Loop time of 0 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10998 ave 10998 max 10998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206367 ave 206367 max 206367 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 = 206367 Ave neighs/atom = 112.156 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) = 5.655 | 5.655 | 5.655 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6157.4729 61.850698 123.69583 4.0430795 -1156.683 0.36951706 -3470.1551 -0.26352095 -6157.4729 2.6000041 1074.8831 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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 | | 9.537e-07 | | |100.00 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10998 ave 10998 max 10998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206367 ave 206367 max 206367 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243524 ave 243524 max 243524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243524 Ave neighs/atom = 132.35 Neighbor list builds = 0 Dangerous builds = 0 -6157.47294227779 1840 2.60000411333469 This indicates that LAMMPS ran successfully Total wall time: 0:00:14