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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -53.1303 0) to (18.7831 53.1303 5.11212) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8697 5.90297 5.11212 Created 434 atoms create_atoms CPU = 0.000416994 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8697 5.90297 5.11212 Created 434 atoms create_atoms CPU = 0.00026989 secs 434 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 4 20 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 5.887 | 5.887 | 5.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3008.279 0 -3008.279 1551.146 73 0 -3019.8057 0 -3019.8057 -8028.8909 Loop time of 1.5014 on 1 procs for 73 steps with 856 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3008.27902616 -3019.80293755 -3019.80565418 Force two-norm initial, final = 19.1105 0.141323 Force max component initial, final = 6.5012 0.0335976 Final line search alpha, max atom move = 1 0.0335976 Iterations, force evaluations = 73 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4783 | 1.4783 | 1.4783 | 0.0 | 98.46 Neigh | 0.009263 | 0.009263 | 0.009263 | 0.0 | 0.62 Comm | 0.010398 | 0.010398 | 0.010398 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003409 | | | 0.23 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11552 ave 11552 max 11552 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: 392256 ave 392256 max 392256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392256 Ave neighs/atom = 458.243 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.888 | 5.888 | 5.888 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -3019.8057 0 -3019.8057 -8028.8909 10203.306 78 0 -3019.8976 0 -3019.8976 -2595.798 10161.491 Loop time of 0.0778658 on 1 procs for 5 steps with 856 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.80565418 -3019.8973924 -3019.89755368 Force two-norm initial, final = 55.7617 0.182261 Force max component initial, final = 46.1931 0.0401234 Final line search alpha, max atom move = 0.00037302 1.49668e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076217 | 0.076217 | 0.076217 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001152 | | | 1.48 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11376 ave 11376 max 11376 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: 392348 ave 392348 max 392348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392348 Ave neighs/atom = 458.35 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 6.025 | 6.025 | 6.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3019.8976 0 -3019.8976 -2595.798 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11420 ave 11420 max 11420 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: 392680 ave 392680 max 392680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392680 Ave neighs/atom = 458.738 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) = 6.025 | 6.025 | 6.025 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 -3019.8976 -3019.8976 18.713493 106.2606 5.1101105 -2595.798 -2595.798 1.9422494 -7783.0124 -6.3238275 2.2908444 461.91655 Loop time of 2.14577e-06 on 1 procs for 0 steps with 856 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 | | 2.146e-06 | | |100.00 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11420 ave 11420 max 11420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196340 ave 196340 max 196340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 392680 ave 392680 max 392680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392680 Ave neighs/atom = 458.738 Neighbor list builds = 0 Dangerous builds = 0 856 -3019.89755367635 eV 2.29084440305893 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01