LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -65.3083 0) to (32.6521 65.3083 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52575 5.52575 4.05 Created 521 atoms 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52575 5.52575 4.05 Created 521 atoms 521 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 35 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 11 atoms, new total = 1031 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 35 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) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3450.1344 0 -3450.1344 1061.3081 278 0 -3459.6661 0 -3459.6661 -850.23901 Loop time of 1.38881 on 1 procs for 278 steps with 1031 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3450.13439781 -3459.66606862 -3459.66606862 Force two-norm initial, final = 17.0837 5.37201e-06 Force max component initial, final = 4.51271 1.61228e-06 Final line search alpha, max atom move = 1 1.61228e-06 Iterations, force evaluations = 278 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3628 | 1.3628 | 1.3628 | 0.0 | 98.13 Neigh | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.17 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01083 | | | 0.78 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7404 ave 7404 max 7404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114850 ave 114850 max 114850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114850 Ave neighs/atom = 111.397 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278 0 -3459.6661 0 -3459.6661 -850.23901 17272.905 1278 0 -3459.6743 0 -3459.6743 168.14214 17250.436 Loop time of 5.1321 on 1 procs for 1000 steps with 1031 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3459.66606862 -3459.67433857 -3459.67433857 Force two-norm initial, final = 17.5529 0.0031195 Force max component initial, final = 13.525 0.00304731 Final line search alpha, max atom move = 1 0.00304731 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8605 | 4.8605 | 4.8605 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044711 | 0.044711 | 0.044711 | 0.0 | 0.87 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2269 | | | 4.42 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7372 ave 7372 max 7372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115148 ave 115148 max 115148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115148 Ave neighs/atom = 111.686 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 35 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) = 5.088 | 5.088 | 5.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3459.6743 0 -3459.6743 168.14214 Loop time of 0 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7377 ave 7377 max 7377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115198 ave 115198 max 115198 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 = 115198 Ave neighs/atom = 111.734 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) = 5.088 | 5.088 | 5.088 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3459.6743 32.624806 130.61668 4.0481211 168.14214 -0.28278916 504.70476 0.0044573026 -3459.6743 2.6035122 652.33777 Loop time of 0 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7377 ave 7377 max 7377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115198 ave 115198 max 115198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134858 ave 134858 max 134858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134858 Ave neighs/atom = 130.803 Neighbor list builds = 0 Dangerous builds = 0 -3459.67433856975 1031 2.60351216765214 This indicates that LAMMPS ran successfully Total wall time: 0:00:06