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 -62.614 0) to (25.5606 62.614 8.85445) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13454 5.42623 5.90297 Created 1204 atoms create_atoms CPU = 0.000567913 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13454 5.42623 5.90297 Created 1204 atoms create_atoms CPU = 0.000463963 secs 1204 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 = 5 23 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 24 atoms, new total = 2384 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 = 5 23 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) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8398.0525 0 -8398.0525 370.2207 23 0 -8420.6035 0 -8420.6035 -7776.5373 Loop time of 1.02553 on 1 procs for 23 steps with 2384 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8398.05252214 -8420.59608599 -8420.60349532 Force two-norm initial, final = 20.2646 0.230983 Force max component initial, final = 3.47619 0.0286391 Final line search alpha, max atom move = 1 0.0286391 Iterations, force evaluations = 23 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99594 | 0.99594 | 0.99594 | 0.0 | 97.11 Neigh | 0.022973 | 0.022973 | 0.022973 | 0.0 | 2.24 Comm | 0.0043526 | 0.0043526 | 0.0043526 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002261 | | | 0.22 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15580 ave 15580 max 15580 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: 1.09286e+06 ave 1.09286e+06 max 1.09286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1092856 Ave neighs/atom = 458.413 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -8420.6035 0 -8420.6035 -7776.5373 28342.223 26 0 -8420.8636 0 -8420.8636 -1913.7148 28218.082 Loop time of 0.130128 on 1 procs for 3 steps with 2384 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 = -8420.60349532 -8420.86103652 -8420.86361365 Force two-norm initial, final = 167.499 1.54932 Force max component initial, final = 119.065 1.19695 Final line search alpha, max atom move = 7.55983e-05 9.04874e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12847 | 0.12847 | 0.12847 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001196 | | | 0.92 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15589 ave 15589 max 15589 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: 1.09502e+06 ave 1.09502e+06 max 1.09502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1095016 Ave neighs/atom = 459.319 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 = 5 23 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) = 12.82 | 12.82 | 12.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8420.8636 0 -8420.8636 -1913.7148 Loop time of 1.00136e-05 on 1 procs for 0 steps with 2384 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 | | 1.001e-05 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15677 ave 15677 max 15677 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: 1.09617e+06 ave 1.09617e+06 max 1.09617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1096168 Ave neighs/atom = 459.802 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) = 12.82 | 12.82 | 12.82 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 -8420.8636 -8420.8636 25.505918 125.22803 8.8345611 -1913.7148 -1913.7148 67.815527 -5755.0521 -53.907884 2.3610134 700.19962 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15677 ave 15677 max 15677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 548084 ave 548084 max 548084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.09617e+06 ave 1.09617e+06 max 1.09617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1096168 Ave neighs/atom = 459.802 Neighbor list builds = 0 Dangerous builds = 0 2384 -8420.86361364982 eV 2.36101344988613 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01