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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -37.906 0) to (7.58053 37.906 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54832 4.54832 3.39012 Created 51 atoms create_atoms CPU = 0.000195026 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54832 4.54832 3.39012 Created 51 atoms create_atoms CPU = 3.12328e-05 secs 51 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 8 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 99 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 4.988 | 4.988 | 4.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3016.3464 0 -3016.3464 1698281.9 64 0 -3516.2748 0 -3516.2748 -112243.42 Loop time of 0.166591 on 1 procs for 64 steps with 99 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.34639275 -3516.27135014 -3516.27481921 Force two-norm initial, final = 3658.09 0.817457 Force max component initial, final = 1920.27 0.143901 Final line search alpha, max atom move = 0.200358 0.0288318 Iterations, force evaluations = 64 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15348 | 0.15348 | 0.15348 | 0.0 | 92.13 Neigh | 0.0031121 | 0.0031121 | 0.0031121 | 0.0 | 1.87 Comm | 0.0086317 | 0.0086317 | 0.0086317 | 0.0 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00137 | | | 0.82 Nlocal: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12712 ave 12712 max 12712 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: 182418 ave 182418 max 182418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182418 Ave neighs/atom = 1842.61 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -3516.2748 0 -3516.2748 -112243.42 1948.2863 599 0 -3627.631 0 -3627.631 436356.5 1869.1115 Loop time of 1.00616 on 1 procs for 535 steps with 99 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3516.27481921 -3627.62871786 -3627.63104258 Force two-norm initial, final = 764.12 14.1225 Force max component initial, final = 732.25 9.40284 Final line search alpha, max atom move = 0.000151102 0.00142079 Iterations, force evaluations = 535 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84659 | 0.84659 | 0.84659 | 0.0 | 84.14 Neigh | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.22 Comm | 0.045275 | 0.045275 | 0.045275 | 0.0 | 4.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1121 | | | 11.14 Nlocal: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13317 ave 13317 max 13317 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: 188830 ave 188830 max 188830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188830 Ave neighs/atom = 1907.37 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 5.13 | 5.13 | 5.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3627.631 0 -3627.631 436356.5 Loop time of 9.53674e-07 on 1 procs for 0 steps with 99 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: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13283 ave 13283 max 13283 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: 189872 ave 189872 max 189872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189872 Ave neighs/atom = 1917.9 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) = 5.13 | 5.13 | 5.13 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 -3627.631 -3627.631 8.1097619 75.812093 3.0401052 436356.5 436356.5 5431.4567 1296410.2 7227.8332 2.805082 548.89342 Loop time of 9.53674e-07 on 1 procs for 0 steps with 99 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: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13283 ave 13283 max 13283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94936 ave 94936 max 94936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189872 ave 189872 max 189872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189872 Ave neighs/atom = 1917.9 Neighbor list builds = 0 Dangerous builds = 0 99 -3627.63104258252 eV 2.80508196567393 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01