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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -62.3172 0) to (50.8783 62.3172 10.3141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27267 5.97521 6.87607 Created 1758 atoms create_atoms CPU = 0.000480175 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27267 5.97521 6.87607 Created 1758 atoms create_atoms CPU = 0.000397921 secs 1758 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 12 28 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3462 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.396 | 7.396 | 7.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12849.749 0 -12849.749 973.59283 46 0 -12887.409 0 -12887.409 -2437.18 Loop time of 0.936626 on 1 procs for 46 steps with 3462 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12849.748708 -12887.3980595 -12887.4094232 Force two-norm initial, final = 38.9624 0.219861 Force max component initial, final = 4.64176 0.0717611 Final line search alpha, max atom move = 1 0.0717611 Iterations, force evaluations = 46 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89089 | 0.89089 | 0.89089 | 0.0 | 95.12 Neigh | 0.034226 | 0.034226 | 0.034226 | 0.0 | 3.65 Comm | 0.0056071 | 0.0056071 | 0.0056071 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0059 | | | 0.63 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11281 ave 11281 max 11281 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: 593518 ave 593518 max 593518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593518 Ave neighs/atom = 171.438 Neighbor list builds = 2 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.397 | 7.397 | 7.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -12887.409 0 -12887.409 -2437.18 65403.666 50 0 -12887.653 0 -12887.653 -380.52558 65059.603 Loop time of 0.08569 on 1 procs for 4 steps with 3462 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 = -12887.4094232 -12887.6528863 -12887.6530847 Force two-norm initial, final = 130.019 0.239058 Force max component initial, final = 95.1131 0.065399 Final line search alpha, max atom move = 0.000742848 4.85815e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083521 | 0.083521 | 0.083521 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001744 | | | 2.04 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11271 ave 11271 max 11271 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: 593604 ave 593604 max 593604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593604 Ave neighs/atom = 171.463 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.535 | 7.535 | 7.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12887.653 0 -12887.653 -380.52558 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3462 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 | | 1.192e-06 | | |100.00 Nlocal: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11301 ave 11301 max 11301 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: 595248 ave 595248 max 595248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595248 Ave neighs/atom = 171.938 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) = 7.535 | 7.535 | 7.535 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 -12887.653 -12887.653 50.729855 124.63431 10.289877 -380.52558 -380.52558 0.39068827 -1141.4254 -0.5420389 2.6560476 2951.5337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3462 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: 3462 ave 3462 max 3462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11301 ave 11301 max 11301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297624 ave 297624 max 297624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 595248 ave 595248 max 595248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595248 Ave neighs/atom = 171.938 Neighbor list builds = 0 Dangerous builds = 0 3462 -12555.1308235557 eV 2.65604760587731 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01