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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -48.7386 0) to (59.6874 48.7386 9.87953) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72345 6.00837 6.58635 Created 1756 atoms create_atoms CPU = 0.000484943 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72345 6.00837 6.58635 Created 1756 atoms create_atoms CPU = 0.000382185 secs 1756 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 = 15 23 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3458 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 = 15 23 3 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) = 6.622 | 6.622 | 6.622 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11545.225 0 -11545.225 3142.1957 65 0 -11621.286 0 -11621.286 -6169.9032 Loop time of 1.41164 on 1 procs for 65 steps with 3458 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11545.2248576 -11621.2759009 -11621.2857759 Force two-norm initial, final = 53.9634 0.24867 Force max component initial, final = 7.95736 0.0390407 Final line search alpha, max atom move = 0.760494 0.0296902 Iterations, force evaluations = 65 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3835 | 1.3835 | 1.3835 | 0.0 | 98.01 Neigh | 0.011365 | 0.011365 | 0.011365 | 0.0 | 0.81 Comm | 0.007987 | 0.007987 | 0.007987 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008764 | | | 0.62 Nlocal: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 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: 493026 ave 493026 max 493026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493026 Ave neighs/atom = 142.575 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.003 | 7.003 | 7.003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -11621.286 0 -11621.286 -6169.9032 57480.723 69 0 -11621.897 0 -11621.897 -1333.3836 57126.525 Loop time of 0.0857542 on 1 procs for 4 steps with 3458 atoms 105.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11621.2857759 -11621.8945988 -11621.897231 Force two-norm initial, final = 278.189 3.29045 Force max component initial, final = 201.42 2.80743 Final line search alpha, max atom move = 6.34855e-05 0.000178231 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083685 | 0.083685 | 0.083685 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001677 | | | 1.96 Nlocal: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10460 ave 10460 max 10460 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: 491904 ave 491904 max 491904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491904 Ave neighs/atom = 142.251 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 = 15 23 3 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) = 7.138 | 7.138 | 7.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11621.897 0 -11621.897 -1333.3836 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3458 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: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10460 ave 10460 max 10460 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: 496186 ave 496186 max 496186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496186 Ave neighs/atom = 143.489 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) = 7.138 | 7.138 | 7.138 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 -11621.897 -11621.897 59.513158 97.47721 9.8474032 -1333.3836 -1333.3836 78.507474 -4031.6727 -46.985641 2.5508372 1878.2736 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3458 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: 3458 ave 3458 max 3458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10460 ave 10460 max 10460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248093 ave 248093 max 248093 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 496186 ave 496186 max 496186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496186 Ave neighs/atom = 143.489 Neighbor list builds = 0 Dangerous builds = 0 3458 -11621.8972310212 eV 2.55083716365235 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01