LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -33.7875 0) to (41.3776 33.7875 6.99409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72887 4.34374 4.66273 Created 841 atoms create_atoms CPU = 0.000313997 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72887 4.34374 4.66273 Created 841 atoms create_atoms CPU = 0.000216007 secs 841 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 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: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1675 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6723.7423 0 -6723.7423 31091.182 48 0 -6857.8248 0 -6857.8248 3892.428 Loop time of 0.395395 on 1 procs for 48 steps with 1675 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6723.7422742 -6857.81871954 -6857.82483111 Force two-norm initial, final = 217.382 0.289959 Force max component initial, final = 51.1018 0.0667467 Final line search alpha, max atom move = 1 0.0667467 Iterations, force evaluations = 48 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38167 | 0.38167 | 0.38167 | 0.0 | 96.53 Neigh | 0.00634 | 0.00634 | 0.00634 | 0.0 | 1.60 Comm | 0.0042417 | 0.0042417 | 0.0042417 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003143 | | | 0.79 Nlocal: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 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: 228746 ave 228746 max 228746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228746 Ave neighs/atom = 136.565 Neighbor list builds = 1 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -6857.8248 0 -6857.8248 3892.428 19556.11 49 0 -6857.8305 0 -6857.8305 2731.7647 19569.239 Loop time of 0.0167029 on 1 procs for 1 steps with 1675 atoms 119.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6857.82483111 -6857.82483111 -6857.83052062 Force two-norm initial, final = 23.5386 2.20631 Force max component initial, final = 19.5355 1.82368 Final line search alpha, max atom move = 5.11889e-05 9.33522e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016148 | 0.016148 | 0.016148 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004179 | | | 2.50 Nlocal: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 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: 228774 ave 228774 max 228774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228774 Ave neighs/atom = 136.581 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.678 | 5.678 | 5.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6857.8305 0 -6857.8305 2731.7647 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1675 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: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 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: 228718 ave 228718 max 228718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228718 Ave neighs/atom = 136.548 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) = 5.678 | 5.678 | 5.678 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 -6857.8305 -6857.8305 41.394196 67.575024 6.9959753 2731.7647 2731.7647 98.827029 8245.8162 -149.34905 2.2013255 1299.7491 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1675 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: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114359 ave 114359 max 114359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228718 ave 228718 max 228718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228718 Ave neighs/atom = 136.548 Neighbor list builds = 0 Dangerous builds = 0 1675 -6857.83052061675 eV 2.20132549234867 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00