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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -63.2623 0) to (31.6291 63.2623 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70362 5.70362 4.0497 Created 489 atoms create_atoms CPU = 0.00020504 secs 489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70362 5.70362 4.0497 Created 489 atoms create_atoms CPU = 0.000118017 secs 489 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 9 34 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 972 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 4.988 | 4.988 | 4.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3240.1977 0 -3240.1977 10093.136 69 0 -3269.9966 0 -3269.9966 -647.21149 Loop time of 0.23004 on 1 procs for 69 steps with 972 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 = -3240.19770557 -3269.99394232 -3269.99663224 Force two-norm initial, final = 31.0092 0.154907 Force max component initial, final = 8.66568 0.057572 Final line search alpha, max atom move = 1 0.057572 Iterations, force evaluations = 69 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21607 | 0.21607 | 0.21607 | 0.0 | 93.93 Neigh | 0.0073941 | 0.0073941 | 0.0073941 | 0.0 | 3.21 Comm | 0.0040448 | 0.0040448 | 0.0040448 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002536 | | | 1.10 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6256 ave 6256 max 6256 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: 120992 ave 120992 max 120992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120992 Ave neighs/atom = 124.477 Neighbor list builds = 3 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.99 | 4.99 | 4.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -3269.9966 0 -3269.9966 -647.21149 16206.345 71 0 -3270.002 0 -3270.002 320.09916 16187.466 Loop time of 0.0100811 on 1 procs for 2 steps with 972 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3269.99663224 -3270.00192846 -3270.00195006 Force two-norm initial, final = 14.3407 1.21377 Force max component initial, final = 10.7742 0.9123 Final line search alpha, max atom move = 0.00215418 0.00196526 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0095472 | 0.0095472 | 0.0095472 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003886 | | | 3.85 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 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: 122080 ave 122080 max 122080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122080 Ave neighs/atom = 125.597 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.128 | 5.128 | 5.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3270.002 0 -3270.002 320.09916 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 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: 122476 ave 122476 max 122476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122476 Ave neighs/atom = 126.004 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) = 5.128 | 5.128 | 5.128 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 -3270.002 -3270.002 31.614112 126.52466 4.0469019 320.09916 320.09916 90.253208 792.37929 77.664973 2.5972814 207.06451 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6248 ave 6248 max 6248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61238 ave 61238 max 61238 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122476 ave 122476 max 122476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122476 Ave neighs/atom = 126.004 Neighbor list builds = 0 Dangerous builds = 0 972 -3270.00195005763 eV 2.59728138100351 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00