LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -60.6382 0) to (30.3173 60.6382 3.54837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.56836 4.56836 3.54837 Created 586 atoms create_atoms CPU = 0.00050807 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.56836 4.56836 3.54837 Created 586 atoms create_atoms CPU = 0.000329018 secs 586 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 ghost atom cutoff = 8 binsize = 4, bins = 8 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1152 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.476 | 5.476 | 5.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4630.1306 0 -4630.1306 -4454.9105 68 0 -4648.6895 0 -4648.6895 -11933.94 Loop time of 0.663291 on 1 procs for 68 steps with 1152 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 = -4630.13063595 -4648.68512679 -4648.68951821 Force two-norm initial, final = 11.115 0.271182 Force max component initial, final = 2.6027 0.0518598 Final line search alpha, max atom move = 1 0.0518598 Iterations, force evaluations = 68 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64579 | 0.64579 | 0.64579 | 0.0 | 97.36 Neigh | 0.005801 | 0.005801 | 0.005801 | 0.0 | 0.87 Comm | 0.0083067 | 0.0083067 | 0.0083067 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003398 | | | 0.51 Nlocal: 1152 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10812 ave 10812 max 10812 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: 222552 ave 222552 max 222552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222552 Ave neighs/atom = 193.188 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.476 | 5.476 | 5.476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -4648.6895 0 -4648.6895 -11933.94 13046.573 73 0 -4648.9767 0 -4648.9767 623.8699 12985.57 Loop time of 0.0385032 on 1 procs for 5 steps with 1152 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 = -4648.68951821 -4648.97665622 -4648.97669096 Force two-norm initial, final = 160.618 0.443929 Force max component initial, final = 129.173 0.0942086 Final line search alpha, max atom move = 0.00060165 5.66806e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036917 | 0.036917 | 0.036917 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001161 | | | 3.01 Nlocal: 1152 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10818 ave 10818 max 10818 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: 222348 ave 222348 max 222348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222348 Ave neighs/atom = 193.01 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.614 | 5.614 | 5.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4648.9767 0 -4648.9767 623.8699 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1152 atoms 314.6% 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: 1152 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10818 ave 10818 max 10818 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: 223412 ave 223412 max 223412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223412 Ave neighs/atom = 193.934 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.614 | 5.614 | 5.614 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 -4648.9767 -4648.9767 30.28462 121.27638 3.5355961 623.8699 623.8699 2.1889204 1857.839 11.581725 2.2848745 585.66883 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1152 atoms 314.6% 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: 1152 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10818 ave 10818 max 10818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111706 ave 111706 max 111706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223412 ave 223412 max 223412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223412 Ave neighs/atom = 193.934 Neighbor list builds = 0 Dangerous builds = 0 1152 -4648.97669096204 eV 2.28487447794645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00