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 -36.8676 0) to (31.9252 36.8676 6.26104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73016 5.67139 6.26104 Created 627 atoms create_atoms CPU = 0.000393867 secs 627 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73016 5.67139 6.26104 Created 628 atoms create_atoms CPU = 0.000264168 secs 628 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 = 6 14 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1233 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 = 6 14 2 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) = 6.72 | 6.72 | 6.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4314.6209 0 -4314.6209 2829.8387 70 0 -4342.5925 0 -4342.5925 -10339.839 Loop time of 1.86899 on 1 procs for 70 steps with 1233 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 = -4314.62091517 -4342.58817937 -4342.59250036 Force two-norm initial, final = 31.7886 0.188003 Force max component initial, final = 5.51918 0.0617252 Final line search alpha, max atom move = 1 0.0617252 Iterations, force evaluations = 70 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8264 | 1.8264 | 1.8264 | 0.0 | 97.72 Neigh | 0.030151 | 0.030151 | 0.030151 | 0.0 | 1.61 Comm | 0.0084863 | 0.0084863 | 0.0084863 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003925 | | | 0.21 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11441 ave 11441 max 11441 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: 565022 ave 565022 max 565022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565022 Ave neighs/atom = 458.25 Neighbor list builds = 2 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.72 | 6.72 | 6.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -4342.5925 0 -4342.5925 -10339.839 14738.55 74 0 -4342.8043 0 -4342.8043 -3120.6277 14657.094 Loop time of 0.097789 on 1 procs for 4 steps with 1233 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4342.59250036 -4342.80412384 -4342.80434287 Force two-norm initial, final = 107.945 1.22401 Force max component initial, final = 82.625 1.17226 Final line search alpha, max atom move = 0.00037796 0.000443069 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096342 | 0.096342 | 0.096342 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001059 | | | 1.08 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11446 ave 11446 max 11446 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: 565148 ave 565148 max 565148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565148 Ave neighs/atom = 458.352 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 = 6 14 2 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) = 6.858 | 6.858 | 6.858 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4342.8043 0 -4342.8043 -3120.6277 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1233 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 | | 1.192e-06 | | |100.00 Nlocal: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11446 ave 11446 max 11446 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: 566184 ave 566184 max 566184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566184 Ave neighs/atom = 459.192 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) = 6.858 | 6.858 | 6.858 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 -4342.8043 -4342.8043 31.849261 73.735242 6.2412763 -3120.6277 -3120.6277 127.83629 -9519.9363 30.216921 2.2463628 849.243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1233 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: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11446 ave 11446 max 11446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283092 ave 283092 max 283092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566184 ave 566184 max 566184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566184 Ave neighs/atom = 459.192 Neighbor list builds = 0 Dangerous builds = 0 1233 -4342.80434287186 eV 2.24636275648836 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02