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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -43.7853 0) to (35.7476 43.7853 8.84523) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1068 5.06319 5.89682 Created 1184 atoms create_atoms CPU = 0.000983 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1068 5.06319 5.89682 Created 1184 atoms create_atoms CPU = 0.000812054 secs 1184 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 17 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 8.135 | 8.135 | 8.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9465.3155 0 -9465.3155 2774.6351 55 0 -9565.7201 0 -9565.7201 -13258.932 Loop time of 2.78856 on 1 procs for 55 steps with 2320 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 = -9465.31548827 -9565.71258612 -9565.72013232 Force two-norm initial, final = 73.5459 0.383759 Force max component initial, final = 11.0664 0.0322216 Final line search alpha, max atom move = 1 0.0322216 Iterations, force evaluations = 55 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7309 | 2.7309 | 2.7309 | 0.0 | 97.93 Neigh | 0.03583 | 0.03583 | 0.03583 | 0.0 | 1.28 Comm | 0.013619 | 0.013619 | 0.013619 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008173 | | | 0.29 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12690 ave 12690 max 12690 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: 876272 ave 876272 max 876272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876272 Ave neighs/atom = 377.703 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -9565.7201 0 -9565.7201 -13258.932 27689.427 59 0 -9566.3485 0 -9566.3485 -3215.534 27523.096 Loop time of 0.15994 on 1 procs for 4 steps with 2320 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 = -9565.72013232 -9566.3420045 -9566.34853396 Force two-norm initial, final = 292.319 0.70785 Force max component initial, final = 228.45 0.400155 Final line search alpha, max atom move = 4.34391e-05 1.73824e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1572 | 0.1572 | 0.1572 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002045 | | | 1.28 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12686 ave 12686 max 12686 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: 876736 ave 876736 max 876736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876736 Ave neighs/atom = 377.903 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 8.276 | 8.276 | 8.276 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9566.3485 0 -9566.3485 -3215.534 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12735 ave 12735 max 12735 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: 877520 ave 877520 max 877520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 877520 Ave neighs/atom = 378.241 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) = 8.276 | 8.276 | 8.276 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 -9566.3485 -9566.3485 35.651635 87.570553 8.8157595 -3215.534 -3215.534 -23.231349 -9637.9321 14.561362 2.2842355 1351.8175 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12735 ave 12735 max 12735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438760 ave 438760 max 438760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 877520 ave 877520 max 877520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 877520 Ave neighs/atom = 378.241 Neighbor list builds = 0 Dangerous builds = 0 2320 -9566.34853395752 eV 2.28423550172267 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03