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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -64.6233 0) to (37.3081 64.6233 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73971 5.7992 6.33647 Created 1249 atoms create_atoms CPU = 0.000833988 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73971 5.7992 6.33647 Created 1249 atoms create_atoms CPU = 0.000726938 secs 1249 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 36 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2476 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.123 | 6.123 | 6.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9846.0501 0 -9846.0501 -99.29244 827 0 -10005.075 0 -10005.075 -59840.938 Loop time of 12.1705 on 1 procs for 827 steps with 2476 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 = -9846.05008283 -10005.0658307 -10005.0751817 Force two-norm initial, final = 33.7331 0.348977 Force max component initial, final = 6.79043 0.105338 Final line search alpha, max atom move = 0.768921 0.0809964 Iterations, force evaluations = 827 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.861 | 11.861 | 11.861 | 0.0 | 97.46 Neigh | 0.11167 | 0.11167 | 0.11167 | 0.0 | 0.92 Comm | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08296 | | | 0.68 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10183 ave 10183 max 10183 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: 334076 ave 334076 max 334076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334076 Ave neighs/atom = 134.926 Neighbor list builds = 13 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 : 827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.123 | 6.123 | 6.123 Mbytes Step Temp E_pair E_mol TotEng Press Volume 827 0 -10005.075 0 -10005.075 -59840.938 30554.15 860 0 -10029.611 0 -10029.611 -11951.716 29480.739 Loop time of 0.314569 on 1 procs for 33 steps with 2476 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10005.0751817 -10029.6055843 -10029.611236 Force two-norm initial, final = 1588.77 5.46442 Force max component initial, final = 1413.66 1.28239 Final line search alpha, max atom move = 9.19728e-05 0.000117945 Iterations, force evaluations = 33 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2921 | 0.2921 | 0.2921 | 0.0 | 92.86 Neigh | 0.010694 | 0.010694 | 0.010694 | 0.0 | 3.40 Comm | 0.0024734 | 0.0024734 | 0.0024734 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009301 | | | 2.96 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10322 ave 10322 max 10322 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: 347050 ave 347050 max 347050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347050 Ave neighs/atom = 140.166 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.26 | 6.26 | 6.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10029.611 0 -10029.611 -11951.716 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10325 ave 10325 max 10325 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: 346778 ave 346778 max 346778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346778 Ave neighs/atom = 140.056 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) = 6.26 | 6.26 | 6.26 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 -10029.611 -10029.611 36.098025 129.24653 6.3188208 -11951.716 -11951.716 62.26918 -35847.919 -69.499081 2.2116627 5852.9071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10325 ave 10325 max 10325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173389 ave 173389 max 173389 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346778 ave 346778 max 346778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346778 Ave neighs/atom = 140.056 Neighbor list builds = 0 Dangerous builds = 0 2476 -10029.6112360029 eV 2.21166268753691 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12