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 = 3.615 3.615 3.615 Created orthogonal box = (0 -58.7404 0) to (20.7666 58.7404 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66362 4.44976 5.11238 Created 530 atoms create_atoms CPU = 0.000377178 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66362 4.44976 5.11238 Created 530 atoms create_atoms CPU = 0.000238895 secs 530 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 6 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 6 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3680.692 0 -3680.692 13585.148 27 0 -3714.3059 0 -3714.3059 -845.0961 Loop time of 0.139855 on 1 procs for 27 steps with 1052 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3680.6920119 -3714.30239833 -3714.30591773 Force two-norm initial, final = 45.3638 0.197684 Force max component initial, final = 12.2174 0.0348188 Final line search alpha, max atom move = 1 0.0348188 Iterations, force evaluations = 27 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13282 | 0.13282 | 0.13282 | 0.0 | 94.97 Neigh | 0.0037749 | 0.0037749 | 0.0037749 | 0.0 | 2.70 Comm | 0.0020094 | 0.0020094 | 0.0020094 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001248 | | | 0.89 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 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: 139052 ave 139052 max 139052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139052 Ave neighs/atom = 132.179 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -3714.3059 0 -3714.3059 -845.0961 12472.559 28 0 -3714.309 0 -3714.309 -614.54841 12470.468 Loop time of 0.00889897 on 1 procs for 1 steps with 1052 atoms 112.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3714.30591773 -3714.30591773 -3714.30900287 Force two-norm initial, final = 8.63392 1.26689 Force max component initial, final = 7.03191 1.02331 Final line search alpha, max atom move = 0.000142209 0.000145524 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0084369 | 0.0084369 | 0.0084369 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003543 | | | 3.98 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 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: 139048 ave 139048 max 139048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139048 Ave neighs/atom = 132.175 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 6 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.166 | 5.166 | 5.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3714.309 0 -3714.309 -614.54841 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 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: 139040 ave 139040 max 139040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139040 Ave neighs/atom = 132.167 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) = 5.166 | 5.166 | 5.166 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 -3714.309 -3714.309 20.775181 117.48083 5.1094123 -614.54841 -614.54841 131.52696 -2067.5603 92.388084 2.3935266 290.81456 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5829 ave 5829 max 5829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69520 ave 69520 max 69520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139040 ave 139040 max 139040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139040 Ave neighs/atom = 132.167 Neighbor list builds = 0 Dangerous builds = 0 1052 -3714.30900287336 eV 2.39352655498199 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00