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 = 3.52 3.52 3.52 Created orthogonal box = (0 -64.9091 0) to (32.4528 64.9091 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96337 4.96337 3.52 Created 682 atoms create_atoms CPU = 0.000351906 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96337 4.96337 3.52 Created 682 atoms create_atoms CPU = 0.000210047 secs 682 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 39 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1356 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5961.0133 0 -5961.0133 19253.371 92 0 -6023.495 0 -6023.495 -1225.9087 Loop time of 0.609461 on 1 procs for 92 steps with 1356 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5961.01329037 -6023.48978518 -6023.49500147 Force two-norm initial, final = 58.8071 0.305309 Force max component initial, final = 15.6683 0.0749531 Final line search alpha, max atom move = 1 0.0749531 Iterations, force evaluations = 92 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59053 | 0.59053 | 0.59053 | 0.0 | 96.89 Neigh | 0.0050039 | 0.0050039 | 0.0050039 | 0.0 | 0.82 Comm | 0.0083096 | 0.0083096 | 0.0083096 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005617 | | | 0.92 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8208 ave 8208 max 8208 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: 180360 ave 180360 max 180360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180360 Ave neighs/atom = 133.009 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -6023.495 0 -6023.495 -1225.9087 14829.633 94 0 -6023.5044 0 -6023.5044 -791.3877 14826.041 Loop time of 0.0139129 on 1 procs for 2 steps with 1356 atoms 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6023.49500147 -6023.50136167 -6023.50441791 Force two-norm initial, final = 18.4787 0.308883 Force max component initial, final = 18.3756 0.0768719 Final line search alpha, max atom move = 9.41375e-05 7.23653e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013163 | 0.013163 | 0.013163 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005624 | | | 4.04 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8202 ave 8202 max 8202 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: 180752 ave 180752 max 180752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180752 Ave neighs/atom = 133.298 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.219 | 5.219 | 5.219 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6023.5044 0 -6023.5044 -791.3877 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8206 ave 8206 max 8206 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: 180748 ave 180748 max 180748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180748 Ave neighs/atom = 133.295 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) = 5.219 | 5.219 | 5.219 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 -6023.5044 -6023.5044 32.422052 129.81822 3.5224841 -791.3877 -791.3877 0.35873391 -2373.6018 -0.91997433 2.2587659 149.44944 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1356 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 | | 2.146e-06 | | |100.00 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8206 ave 8206 max 8206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90374 ave 90374 max 90374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180748 ave 180748 max 180748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180748 Ave neighs/atom = 133.295 Neighbor list builds = 0 Dangerous builds = 0 1356 -6023.50441790705 eV 2.2587659268297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00