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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -35.9754 0) to (31.1525 35.9754 6.10951) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59148 5.53413 6.10951 Created 628 atoms create_atoms CPU = 0.00118113 secs 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59148 5.53413 6.10951 Created 628 atoms create_atoms CPU = 0.000957012 secs 628 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 15 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1233 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 6.312 | 6.312 | 6.312 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5043.7665 0 -5043.7665 11132.192 52 0 -5124.3639 0 -5124.3639 -11391.419 Loop time of 1.47406 on 1 procs for 52 steps with 1233 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 = -5043.76645946 -5124.35913207 -5124.36385682 Force two-norm initial, final = 75.3944 0.319023 Force max component initial, final = 15.114 0.059181 Final line search alpha, max atom move = 1 0.059181 Iterations, force evaluations = 52 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 96.72 Neigh | 0.035317 | 0.035317 | 0.035317 | 0.0 | 2.40 Comm | 0.0085974 | 0.0085974 | 0.0085974 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004448 | | | 0.30 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10073 ave 10073 max 10073 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: 468466 ave 468466 max 468466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468466 Ave neighs/atom = 379.94 Neighbor list builds = 2 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.312 | 6.312 | 6.312 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -5124.3639 0 -5124.3639 -11391.419 13694.155 54 0 -5124.4204 0 -5124.4204 -7075.3032 13661.435 Loop time of 0.06599 on 1 procs for 2 steps with 1233 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 = -5124.36385682 -5124.41593483 -5124.42039714 Force two-norm initial, final = 65.7795 0.655541 Force max component initial, final = 53.2735 0.449129 Final line search alpha, max atom move = 6.48008e-05 2.91039e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064698 | 0.064698 | 0.064698 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009441 | | | 1.43 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10065 ave 10065 max 10065 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: 468350 ave 468350 max 468350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468350 Ave neighs/atom = 379.846 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 6.45 | 6.45 | 6.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5124.4204 0 -5124.4204 -7075.3032 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1233 atoms 209.7% 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10076 ave 10076 max 10076 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: 468712 ave 468712 max 468712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468712 Ave neighs/atom = 380.139 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) = 6.45 | 6.45 | 6.45 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 -5124.4204 -5124.4204 31.121688 71.95074 6.1009561 -7075.3032 -7075.3032 52.620481 -21238.948 -39.582248 2.245869 893.72735 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10076 ave 10076 max 10076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234356 ave 234356 max 234356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468712 ave 468712 max 468712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468712 Ave neighs/atom = 380.139 Neighbor list builds = 0 Dangerous builds = 0 1233 -5124.42039714248 eV 2.24586899812192 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01