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 = 0.000447035 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 = 0.000304937 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 -7333.4718 0 -7333.4718 -1998.8373 284 0 -7350.1018 0 -7350.1018 -5168.1976 Loop time of 4.36523 on 1 procs for 284 steps with 2192 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7333.4717746 -7350.10179242 -7350.10179242 Force two-norm initial, final = 10.7714 3.20684e-07 Force max component initial, final = 1.94279 2.52404e-08 Final line search alpha, max atom move = 1 2.52404e-08 Iterations, force evaluations = 284 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2799 | 4.2799 | 4.2799 | 0.0 | 98.05 Neigh | 0.021042 | 0.021042 | 0.021042 | 0.0 | 0.48 Comm | 0.039125 | 0.039125 | 0.039125 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02513 | | | 0.58 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: 381224 ave 381224 max 381224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381224 Ave neighs/atom = 173.916 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 : 284 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 284 0 -7350.1018 0 -7350.1018 -5168.1976 36804.485 1284 0 -7350.3999 0 -7350.3999 -951.28995 36606.487 Loop time of 17.22 on 1 procs for 1000 steps with 2192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7350.10179242 -7350.39993681 -7350.39993681 Force two-norm initial, final = 154.365 0.00262766 Force max component initial, final = 115.101 0.00126345 Final line search alpha, max atom move = 0.364697 0.000460776 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.604 | 16.604 | 16.604 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13465 | 0.13465 | 0.13465 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4814 | | | 2.80 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 -951.28995 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: 381528 ave 381528 max 381528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381528 Ave neighs/atom = 174.055 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 67.260498 134.81895 4.0368912 -951.28995 -951.28995 -0.055179231 -2853.8595 0.044809556 2.5378665 1034.0725 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |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: 190764 ave 190764 max 190764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381528 ave 381528 max 381528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381528 Ave neighs/atom = 174.055 Neighbor list builds = 0 Dangerous builds = 0 2192 -7216.17562670522 eV 2.53786651609818 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21