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 = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -45.7709 0) to (19.8176 45.7709 7.0066) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60588 5.72086 7.0066 Created 396 atoms create_atoms CPU = 0.000199795 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.60588 5.72086 7.0066 Created 396 atoms create_atoms CPU = 0.000102997 secs 396 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 22 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 767 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2549.5375 0 -2549.5375 23406.499 128 0 -2606.7371 0 -2606.7371 4940.9435 Loop time of 0.651137 on 1 procs for 128 steps with 767 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2549.53752752 -2606.73468695 -2606.73709578 Force two-norm initial, final = 52.8383 0.104367 Force max component initial, final = 8.49363 0.0167322 Final line search alpha, max atom move = 1 0.0167322 Iterations, force evaluations = 128 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61718 | 0.61718 | 0.61718 | 0.0 | 94.79 Neigh | 0.021156 | 0.021156 | 0.021156 | 0.0 | 3.25 Comm | 0.0075226 | 0.0075226 | 0.0075226 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005275 | | | 0.81 Nlocal: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4811 ave 4811 max 4811 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: 109044 ave 109044 max 109044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109044 Ave neighs/atom = 142.169 Neighbor list builds = 7 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 : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128 0 -2606.7371 0 -2606.7371 4940.9435 12710.975 131 0 -2606.7815 0 -2606.7815 2132.3773 12755.858 Loop time of 0.0184958 on 1 procs for 3 steps with 767 atoms 108.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2606.73709578 -2606.78140174 -2606.78152853 Force two-norm initial, final = 35.3631 0.115336 Force max component initial, final = 26.9288 0.0167755 Final line search alpha, max atom move = 0.00118493 1.98777e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017737 | 0.017737 | 0.017737 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005848 | | | 3.16 Nlocal: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4895 ave 4895 max 4895 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: 109020 ave 109020 max 109020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109020 Ave neighs/atom = 142.138 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 5 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2606.7815 0 -2606.7815 2132.3773 Loop time of 9.53674e-07 on 1 procs for 0 steps with 767 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: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 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: 108732 ave 108732 max 108732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108732 Ave neighs/atom = 141.763 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) = 5.119 | 5.119 | 5.119 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 -2606.7815 -2606.7815 19.845916 91.54187 7.0213194 2132.3773 2132.3773 0.70599958 6397.4513 -1.0254805 2.5629011 572.66031 Loop time of 9.53674e-07 on 1 procs for 0 steps with 767 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: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54366 ave 54366 max 54366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108732 ave 108732 max 108732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108732 Ave neighs/atom = 141.763 Neighbor list builds = 0 Dangerous builds = 0 767 -2606.78152852998 eV 2.56290107704191 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00