LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.032 4.032 4.032 Created orthogonal box = (0 -66.1337 0) to (66.1297 66.1337 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65421 5.65421 4.032 Created 1078 atoms create_atoms CPU = 0.000306845 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65421 5.65421 4.032 Created 1078 atoms create_atoms CPU = 0.000183105 secs 1078 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 15 30 1 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 9.94 | 9.94 | 9.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7105.3243 0 -7105.3243 67.000968 347 0 -7136.4182 0 -7136.4182 -6301.1203 Loop time of 5.5815 on 1 procs for 347 steps with 2128 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 = -7105.32429446 -7136.41820283 -7136.41820283 Force two-norm initial, final = 27.4116 3.40497e-05 Force max component initial, final = 6.533 6.01355e-06 Final line search alpha, max atom move = 1 6.01355e-06 Iterations, force evaluations = 347 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4313 | 5.4313 | 5.4313 | 0.0 | 97.31 Neigh | 0.065662 | 0.065662 | 0.065662 | 0.0 | 1.18 Comm | 0.054087 | 0.054087 | 0.054087 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03043 | | | 0.55 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13979 ave 13979 max 13979 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: 373532 ave 373532 max 373532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373532 Ave neighs/atom = 175.532 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 : 347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.94 | 9.94 | 9.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 347 0 -7136.4182 0 -7136.4182 -6301.1203 35267.146 1347 0 -7136.7295 0 -7136.7295 -1847.8001 35069.752 Loop time of 18.0682 on 1 procs for 1000 steps with 2128 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7136.41820283 -7136.72946868 -7136.7294687 Force two-norm initial, final = 154.649 0.0115794 Force max component initial, final = 112.824 0.0110329 Final line search alpha, max atom move = 0.0359258 0.000396365 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.406 | 17.406 | 17.406 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.82 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5138 | | | 2.84 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14247 ave 14247 max 14247 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: 373524 ave 373524 max 373524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373524 Ave neighs/atom = 175.528 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 9.451 | 9.451 | 9.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7136.7295 0 -7136.7295 -1847.8001 Loop time of 0 on 1 procs for 0 steps with 2128 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 | | 0 | | | 0.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14306 ave 14306 max 14306 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: 373848 ave 373848 max 373848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373848 Ave neighs/atom = 175.68 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.451 | 9.451 | 9.451 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 -7136.7295 -7136.7295 66.017521 132.2675 4.0162464 -1847.8001 -1847.8001 0.50318716 -5543.82 -0.083455356 2.5709026 582.37875 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186924 ave 186924 max 186924 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373848 ave 373848 max 373848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373848 Ave neighs/atom = 175.68 Neighbor list builds = 0 Dangerous builds = 0 2128 -7136.72946870127 eV 2.57090255773714 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23