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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -54.6284 0) to (31.5381 54.6284 4.94557) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65316 4.17901 4.94557 Created 734 atoms create_atoms CPU = 0.000310898 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65316 4.17901 4.94557 Created 734 atoms create_atoms CPU = 0.000223875 secs 734 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 29 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1464 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5916.3699 0 -5916.3699 26187.226 71 0 -6018.175 0 -6018.175 739.77118 Loop time of 0.639839 on 1 procs for 71 steps with 1464 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 = -5916.36990905 -6018.16929794 -6018.17504124 Force two-norm initial, final = 204.255 0.258422 Force max component initial, final = 57.0515 0.053818 Final line search alpha, max atom move = 1 0.053818 Iterations, force evaluations = 71 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62797 | 0.62797 | 0.62797 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073156 | 0.0073156 | 0.0073156 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00455 | | | 0.71 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834 ave 8834 max 8834 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: 244852 ave 244852 max 244852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244852 Ave neighs/atom = 167.249 Neighbor list builds = 0 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -6018.175 0 -6018.175 739.77118 17041.203 72 0 -6018.1767 0 -6018.1767 152.82674 17046.937 Loop time of 0.016269 on 1 procs for 1 steps with 1464 atoms 122.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6018.17504124 -6018.17504124 -6018.17665341 Force two-norm initial, final = 10.5368 3.26752 Force max component initial, final = 10.4756 3.24038 Final line search alpha, max atom move = 9.54604e-05 0.000309328 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01566 | 0.01566 | 0.01566 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004466 | | | 2.74 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801 ave 8801 max 8801 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: 243932 ave 243932 max 243932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243932 Ave neighs/atom = 166.62 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.656 | 5.656 | 5.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6018.1767 0 -6018.1767 152.82674 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801 ave 8801 max 8801 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: 243916 ave 243916 max 243916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243916 Ave neighs/atom = 166.609 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) = 5.656 | 5.656 | 5.656 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 -6018.1767 -6018.1767 31.54769 109.25686 4.945726 152.82674 152.82674 31.136896 731.90414 -304.56081 2.2774422 449.60093 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1464 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: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801 ave 8801 max 8801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121958 ave 121958 max 121958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243916 ave 243916 max 243916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243916 Ave neighs/atom = 166.609 Neighbor list builds = 0 Dangerous builds = 0 1464 -6018.17665341327 eV 2.27744224924564 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00