LAMMPS (24 Jan 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 = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -62.734 0) to (31.3652 62.734 3.64613) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08624 5.08624 3.64613 Created 594 atoms create_atoms CPU = 0.000530958 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08624 5.08624 3.64613 Created 594 atoms create_atoms CPU = 0.000370026 secs 594 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 29 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.481 | 5.481 | 5.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4524.0135 0 -4524.0135 14022.347 40 0 -4590.3164 0 -4590.3164 -2052.9052 Loop time of 0.401395 on 1 procs for 40 steps with 1180 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4524.01352969 -4590.31200312 -4590.31635147 Force two-norm initial, final = 52.7904 0.275546 Force max component initial, final = 14.8214 0.0299122 Final line search alpha, max atom move = 1 0.0299122 Iterations, force evaluations = 40 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3837 | 0.3837 | 0.3837 | 0.0 | 95.59 Neigh | 0.010073 | 0.010073 | 0.010073 | 0.0 | 2.51 Comm | 0.0049353 | 0.0049353 | 0.0049353 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002683 | | | 0.67 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10220 ave 10220 max 10220 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: 262596 ave 262596 max 262596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262596 Ave neighs/atom = 222.539 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.482 | 5.482 | 5.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -4590.3164 0 -4590.3164 -2052.9052 14348.672 43 0 -4590.3457 0 -4590.3457 -2244.0438 14350.424 Loop time of 0.036051 on 1 procs for 3 steps with 1180 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 = -4590.31635147 -4590.34323119 -4590.34568961 Force two-norm initial, final = 25.8608 0.311531 Force max component initial, final = 22.7034 0.0406845 Final line search alpha, max atom move = 8.65293e-05 3.5204e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034545 | 0.034545 | 0.034545 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001076 | | | 2.99 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10267 ave 10267 max 10267 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: 262864 ave 262864 max 262864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262864 Ave neighs/atom = 222.766 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.62 | 5.62 | 5.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4590.3457 0 -4590.3457 -2244.0438 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1180 atoms 157.3% 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10273 ave 10273 max 10273 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: 262820 ave 262820 max 262820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262820 Ave neighs/atom = 222.729 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) = 5.62 | 5.62 | 5.62 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 -4590.3457 -4590.3457 31.314299 125.46791 3.6524926 -2244.0438 -2244.0438 -1.9458293 -6725.6353 -4.550221 2.3008409 273.89791 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1180 atoms 157.3% 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10273 ave 10273 max 10273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131410 ave 131410 max 131410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262820 ave 262820 max 262820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262820 Ave neighs/atom = 222.729 Neighbor list builds = 0 Dangerous builds = 0 1180 -4590.34568961036 eV 2.30084086417268 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00