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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -68.9962 0) to (39.8329 68.9962 6.2463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87699 5.27812 6.2463 Created 1465 atoms create_atoms CPU = 0.00241709 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87699 5.27812 6.2463 Created 1465 atoms create_atoms CPU = 0.00255895 secs 1465 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 24 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2908 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 16.12 | 16.12 | 16.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12053.515 0 -12053.515 6986.0712 83 0 -12172.568 0 -12172.568 -6956.1288 Loop time of 9.04849 on 1 procs for 83 steps with 2908 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 = -12053.5147976 -12172.5569635 -12172.5682576 Force two-norm initial, final = 80.9295 0.479722 Force max component initial, final = 15.186 0.0734909 Final line search alpha, max atom move = 1 0.0734909 Iterations, force evaluations = 83 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8678 | 8.8678 | 8.8678 | 0.0 | 98.00 Neigh | 0.13657 | 0.13657 | 0.13657 | 0.0 | 1.51 Comm | 0.029183 | 0.029183 | 0.029183 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01498 | | | 0.17 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23864 ave 23864 max 23864 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: 1.78314e+06 ave 1.78314e+06 max 1.78314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1783136 Ave neighs/atom = 613.183 Neighbor list builds = 3 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.12 | 16.12 | 16.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -12172.568 0 -12172.568 -6956.1288 34333.673 85 0 -12172.618 0 -12172.618 -5016.2095 34294.354 Loop time of 0.20919 on 1 procs for 2 steps with 2908 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 = -12172.5682576 -12172.6150909 -12172.6175009 Force two-norm initial, final = 84.9852 2.68306 Force max component initial, final = 83.0161 2.17186 Final line search alpha, max atom move = 7.0209e-05 0.000152484 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20698 | 0.20698 | 0.20698 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001529 | | | 0.73 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23592 ave 23592 max 23592 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: 1.78209e+06 ave 1.78209e+06 max 1.78209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1782094 Ave neighs/atom = 612.825 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 7 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 15.62 | 15.62 | 15.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12172.618 0 -12172.618 -5016.2095 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2908 atoms 104.9% 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23589 ave 23589 max 23589 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: 1.78507e+06 ave 1.78507e+06 max 1.78507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1785074 Ave neighs/atom = 613.849 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) = 15.62 | 15.62 | 15.62 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 -12172.618 -12172.618 39.786816 137.99247 6.2463748 -5016.2095 -5016.2095 -101.34831 -14877.436 -69.844113 2.306352 1244.6887 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2908 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 | | 1.907e-06 | | |100.00 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23589 ave 23589 max 23589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 892537 ave 892537 max 892537 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.78507e+06 ave 1.78507e+06 max 1.78507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1785074 Ave neighs/atom = 613.849 Neighbor list builds = 0 Dangerous builds = 0 2908 -12172.6175009114 eV 2.30635199720198 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10