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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -62.1473 0) to (25.3701 62.1473 8.78845) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08882 5.38579 5.85897 Created 1204 atoms create_atoms CPU = 0.000607014 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08882 5.38579 5.85897 Created 1204 atoms create_atoms CPU = 0.000444889 secs 1204 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 7 31 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 8.23106 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2384 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 6.567 | 6.567 | 6.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8344.6953 0 -8344.6953 4097.0116 31 0 -8377.2971 0 -8377.2971 -5903.8158 Loop time of 1.67002 on 1 procs for 31 steps with 2384 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 = -8344.69531908 -8377.28912042 -8377.29706812 Force two-norm initial, final = 36.264 0.264235 Force max component initial, final = 5.49631 0.0350145 Final line search alpha, max atom move = 1 0.0350145 Iterations, force evaluations = 31 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6542 | 1.6542 | 1.6542 | 0.0 | 99.05 Neigh | 0.0088968 | 0.0088968 | 0.0088968 | 0.0 | 0.53 Comm | 0.0038476 | 0.0038476 | 0.0038476 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003084 | | | 0.18 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 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: 473992 ave 473992 max 473992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473992 Ave neighs/atom = 198.822 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.568 | 6.568 | 6.568 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -8377.2971 0 -8377.2971 -5903.8158 27713.221 34 0 -8377.4787 0 -8377.4787 -859.95886 27614.063 Loop time of 0.207355 on 1 procs for 3 steps with 2384 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8377.29706812 -8377.47801819 -8377.4787262 Force two-norm initial, final = 141.623 0.275512 Force max component initial, final = 106.273 0.0344574 Final line search alpha, max atom move = 0.000222368 7.66224e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20555 | 0.20555 | 0.20555 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001418 | | | 0.68 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10602 ave 10602 max 10602 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: 473958 ave 473958 max 473958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473958 Ave neighs/atom = 198.808 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 6.706 | 6.706 | 6.706 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8377.4787 0 -8377.4787 -859.95886 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10602 ave 10602 max 10602 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: 474126 ave 474126 max 474126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474126 Ave neighs/atom = 198.878 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) = 6.706 | 6.706 | 6.706 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 -8377.4787 -8377.4787 25.333062 124.29469 8.7698069 -859.95886 -859.95886 -0.37194735 -2579.6893 0.18462588 2.4014046 909.1483 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10602 ave 10602 max 10602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237063 ave 237063 max 237063 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474126 ave 474126 max 474126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474126 Ave neighs/atom = 198.878 Neighbor list builds = 0 Dangerous builds = 0 2384 -8377.47872619901 eV 2.40140464197735 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02