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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -46.0434 0) to (23.0203 46.0434 2.85531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.89574 3.89574 2.85531 Created 261 atoms create_atoms CPU = 0.000216007 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.89574 3.89574 2.85531 Created 261 atoms create_atoms CPU = 9.29832e-05 secs 261 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 = 7 26 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 518 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 = 7 26 1 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2047.8239 0 -2047.8239 16460.013 32 0 -2069.1172 0 -2069.1172 1504.2399 Loop time of 0.0782168 on 1 procs for 32 steps with 518 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2047.82394242 -2069.11536465 -2069.1172054 Force two-norm initial, final = 46.1901 0.122461 Force max component initial, final = 17.2442 0.0145576 Final line search alpha, max atom move = 1 0.0145576 Iterations, force evaluations = 32 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075694 | 0.075694 | 0.075694 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008314 | | | 1.06 Nlocal: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5882 ave 5882 max 5882 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: 70292 ave 70292 max 70292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70292 Ave neighs/atom = 135.699 Neighbor list builds = 0 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -2069.1172 0 -2069.1172 1504.2399 6052.87 35 0 -2069.1359 0 -2069.1359 2591.1486 6048.9275 Loop time of 0.0071578 on 1 procs for 3 steps with 518 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2069.1172054 -2069.13514045 -2069.13585597 Force two-norm initial, final = 15.0111 1.25174 Force max component initial, final = 14.6219 0.997627 Final line search alpha, max atom move = 0.000461911 0.000460815 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.006665 | 0.006665 | 0.006665 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003624 | | | 5.06 Nlocal: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5818 ave 5818 max 5818 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: 70776 ave 70776 max 70776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70776 Ave neighs/atom = 136.633 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 = 7 26 1 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) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2069.1359 0 -2069.1359 2591.1486 Loop time of 9.53674e-07 on 1 procs for 0 steps with 518 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: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5824 ave 5824 max 5824 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: 70812 ave 70812 max 70812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70812 Ave neighs/atom = 136.703 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) = 4.643 | 4.643 | 4.643 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 -2069.1359 -2069.1359 22.969739 92.086781 2.85973 2591.1486 2591.1486 196.3854 7312.4106 264.64971 2.3465894 217.55943 Loop time of 9.53674e-07 on 1 procs for 0 steps with 518 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: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5824 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35406 ave 35406 max 35406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70812 ave 70812 max 70812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70812 Ave neighs/atom = 136.703 Neighbor list builds = 0 Dangerous builds = 0 518 -2069.13585597249 eV 2.34658943993139 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00