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 = 3.615 3.615 3.615 Created orthogonal box = (0 -53.1331 0) to (18.7841 53.1331 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86995 5.90327 5.11238 Created 434 atoms create_atoms CPU = 0.000424862 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86995 5.90327 5.11238 Created 434 atoms create_atoms CPU = 0.000263929 secs 434 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 5 26 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.022 | 5.022 | 5.022 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3002.3302 0 -3002.3302 3799.3383 59 0 -3019.7321 0 -3019.7321 -6459.3033 Loop time of 0.469275 on 1 procs for 59 steps with 856 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3002.33018174 -3019.72951114 -3019.73214401 Force two-norm initial, final = 29.218 0.141875 Force max component initial, final = 9.67886 0.0250522 Final line search alpha, max atom move = 1 0.0250522 Iterations, force evaluations = 59 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45662 | 0.45662 | 0.45662 | 0.0 | 97.30 Neigh | 0.005049 | 0.005049 | 0.005049 | 0.0 | 1.08 Comm | 0.005018 | 0.005018 | 0.005018 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002592 | | | 0.55 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 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: 172148 ave 172148 max 172148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172148 Ave neighs/atom = 201.107 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -3019.7321 0 -3019.7321 -6459.3033 10204.901 65 0 -3019.8462 0 -3019.8462 -872.50639 10162.883 Loop time of 0.042593 on 1 procs for 6 steps with 856 atoms 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.73214401 -3019.84604478 -3019.84616023 Force two-norm initial, final = 56.8667 0.202348 Force max component initial, final = 50.749 0.0325262 Final line search alpha, max atom move = 0.000486307 1.58177e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040936 | 0.040936 | 0.040936 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00125 | | | 2.93 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 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: 172128 ave 172128 max 172128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172128 Ave neighs/atom = 201.084 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3019.8462 0 -3019.8462 -872.50639 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 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: 173240 ave 173240 max 173240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173240 Ave neighs/atom = 202.383 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) = 5.162 | 5.162 | 5.162 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 -3019.8462 -3019.8462 18.69322 106.26614 5.1160865 -872.50639 -872.50639 3.3977729 -2619.6773 -1.2396747 2.3386687 473.974 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86620 ave 86620 max 86620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173240 ave 173240 max 173240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173240 Ave neighs/atom = 202.383 Neighbor list builds = 0 Dangerous builds = 0 856 -3019.84616022845 eV 2.33866869064147 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00