LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 -51.6697 0) to (51.6664 51.6697 3.32813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.07329 4.07329 3.32813 Created 966 atoms 966 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.07329 4.07329 3.32813 Created 966 atoms 966 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 10 20 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 28 atoms, new total = 1904 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 10 20 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) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -41451.383 0 -41451.383 331121.85 470 0 -42308.288 0 -42308.288 -90859.672 Loop time of 14.0452 on 1 procs for 470 steps with 1904 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -41451.3834671 -42308.2876485 -42308.2876485 Force two-norm initial, final = 2356.4 1.2278e-05 Force max component initial, final = 540.692 2.44058e-06 Final line search alpha, max atom move = 1 2.44058e-06 Iterations, force evaluations = 470 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.806 | 13.806 | 13.806 | 0.0 | 98.30 Neigh | 0.043722 | 0.043722 | 0.043722 | 0.0 | 0.31 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03976 | | | 0.28 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22215 ave 22215 max 22215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 936086 ave 936086 max 936086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 936086 Ave neighs/atom = 491.642 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 : 470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 470 0 -42308.288 0 -42308.288 -90859.672 17769.461 1470 0 -42309.535 0 -42309.535 -12542.757 17724.055 Loop time of 29.5088 on 1 procs for 1000 steps with 1904 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -42308.2876485 -42309.5349884 -42309.5349891 Force two-norm initial, final = 1374.97 0.320074 Force max component initial, final = 974.406 0.317057 Final line search alpha, max atom move = 0.00364205 0.00115474 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.408 | 28.408 | 28.408 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21297 | 0.21297 | 0.21297 | 0.0 | 0.72 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8876 | | | 3.01 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20720 ave 20720 max 20720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 936983 ave 936983 max 936983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 936983 Ave neighs/atom = 492.113 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 10 20 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) = 11.71 | 11.71 | 11.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -42309.535 0 -42309.535 -12542.757 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20741 ave 20741 max 20741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 937307 ave 937307 max 937307 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 = 937307 Ave neighs/atom = 492.283 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) = 11.71 | 11.71 | 11.71 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -42309.535 51.604067 103.33947 3.3236319 -12542.757 -28.625994 -37597.19 -2.4538831 -42309.535 2.186297 820.30925 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20741 ave 20741 max 20741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 937307 ave 937307 max 937307 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.04261e+06 ave 1.04261e+06 max 1.04261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1042608 Ave neighs/atom = 547.588 Neighbor list builds = 0 Dangerous builds = 0 -42309.5349890779 1904 2.18629704051999 This indicates that LAMMPS ran successfully Total wall time: 0:00:44