LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -67.4095 0) to (67.4054 67.4095 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59684 5.59684 4.05 Created 1109 atoms create_atoms CPU = 0.000295877 secs 1109 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59684 5.59684 4.05 Created 1109 atoms create_atoms CPU = 0.000191927 secs 1109 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 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: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2192 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.065 | 6.065 | 6.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7333.4717 0 -7333.4717 -1998.8687 322 0 -7350.1017 0 -7350.1017 -5168.6052 Loop time of 5.69737 on 1 procs for 322 steps with 2192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7333.47174889 -7350.10174855 -7350.10174855 Force two-norm initial, final = 10.7714 4.54641e-08 Force max component initial, final = 1.94279 4.88308e-09 Final line search alpha, max atom move = 1 4.88308e-09 Iterations, force evaluations = 322 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5993 | 5.5993 | 5.5993 | 0.0 | 98.28 Neigh | 0.020963 | 0.020963 | 0.020963 | 0.0 | 0.37 Comm | 0.047405 | 0.047405 | 0.047405 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0297 | | | 0.52 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13358 ave 13358 max 13358 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 FullNghs: 381228 ave 381228 max 381228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381228 Ave neighs/atom = 173.918 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.065 | 6.065 | 6.065 Mbytes Step Temp E_pair E_mol TotEng Press Volume 322 0 -7350.1017 0 -7350.1017 -5168.6052 36804.497 719 0 -7350.3999 0 -7350.3999 -951.14457 36606.495 Loop time of 7.36346 on 1 procs for 397 steps with 2192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7350.10174855 -7350.39990949 -7350.39990949 Force two-norm initial, final = 154.379 0.00280325 Force max component initial, final = 115.11 0.00182571 Final line search alpha, max atom move = 0.418876 0.000764744 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1048 | 7.1048 | 7.1048 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055544 | 0.055544 | 0.055544 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2031 | | | 2.76 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13348 ave 13348 max 13348 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 FullNghs: 381352 ave 381352 max 381352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381352 Ave neighs/atom = 173.974 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 6.203 | 6.203 | 6.203 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7350.3999 0 -7350.3999 -951.14457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 atoms 0.0% CPU use with 1 MPI tasks x 1 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13348 ave 13348 max 13348 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 FullNghs: 381512 ave 381512 max 381512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381512 Ave neighs/atom = 174.047 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/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) = 6.203 | 6.203 | 6.203 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -7350.3999 -7350.3999 67.260523 134.81896 4.0368901 -951.14457 -951.14457 -0.079734885 -2853.3424 -0.011593597 2.5378724 1034.1226 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 atoms 0.0% CPU use with 1 MPI tasks x 1 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13348 ave 13348 max 13348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190756 ave 190756 max 190756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381512 ave 381512 max 381512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381512 Ave neighs/atom = 174.047 Neighbor list builds = 0 Dangerous builds = 0 2192 -7328.76705812676 eV 2.53787241017988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13