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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -49.1262 0) to (40.1081 49.1262 9.92417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72972 5.68079 6.61611 Created 1184 atoms create_atoms CPU = 0.000329018 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72972 5.68079 6.61611 Created 1184 atoms create_atoms CPU = 0.000239849 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 25 3 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 7.95414 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:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.959 | 5.959 | 5.959 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7685.785 0 -7685.785 9822.221 71 0 -7759.6886 0 -7759.6886 -2296.1414 Loop time of 0.814276 on 1 procs for 71 steps with 2320 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7685.78498821 -7759.68168416 -7759.68863342 Force two-norm initial, final = 92.8752 0.26911 Force max component initial, final = 18.5861 0.0343126 Final line search alpha, max atom move = 1 0.0343126 Iterations, force evaluations = 71 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79522 | 0.79522 | 0.79522 | 0.0 | 97.66 Neigh | 0.006108 | 0.006108 | 0.006108 | 0.0 | 0.75 Comm | 0.0062463 | 0.0062463 | 0.0062463 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006699 | | | 0.82 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7381 ave 7381 max 7381 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: 306064 ave 306064 max 306064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306064 Ave neighs/atom = 131.924 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.959 | 5.959 | 5.959 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -7759.6886 0 -7759.6886 -2296.1414 39108.317 73 0 -7759.7601 0 -7759.7601 -112.56834 39020.841 Loop time of 0.0279949 on 1 procs for 2 steps with 2320 atoms 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7759.68863342 -7759.75824549 -7759.76010217 Force two-norm initial, final = 89.9916 0.75247 Force max component initial, final = 67.6176 0.522049 Final line search alpha, max atom move = 9.66507e-05 5.04565e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027116 | 0.027116 | 0.027116 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006969 | | | 2.49 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7374 ave 7374 max 7374 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: 306320 ave 306320 max 306320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306320 Ave neighs/atom = 132.034 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.097 | 6.097 | 6.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7759.7601 0 -7759.7601 -112.56834 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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 | | 1.907e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7374 ave 7374 max 7374 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: 306432 ave 306432 max 306432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306432 Ave neighs/atom = 132.083 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) = 6.097 | 6.097 | 6.097 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 -7759.7601 -7759.7601 40.065569 98.252394 9.9124763 -112.56834 -112.56834 -21.412384 -334.68628 18.393637 2.6457024 2063.7017 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153216 ave 153216 max 153216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306432 ave 306432 max 306432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306432 Ave neighs/atom = 132.083 Neighbor list builds = 0 Dangerous builds = 0 2320 -7759.76010215122 eV 2.64570240543063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01