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 -47.4215 0) to (27.3767 47.4215 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86643 5.64498 6.33647 Created 676 atoms create_atoms CPU = 0.000299931 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86643 5.64498 6.33647 Created 676 atoms create_atoms CPU = 0.000276804 secs 676 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 = 8 26 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 32 atoms, new total = 1320 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 = 8 26 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) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5236.9456 0 -5236.9456 -4942.4074 1139 0 -5331.9787 0 -5331.9787 -74351.45 Loop time of 8.81747 on 1 procs for 1139 steps with 1320 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5236.94558046 -5331.9748395 -5331.97866987 Force two-norm initial, final = 11.0786 0.198631 Force max component initial, final = 2.54711 0.0373031 Final line search alpha, max atom move = 1 0.0373031 Iterations, force evaluations = 1139 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5716 | 8.5716 | 8.5716 | 0.0 | 97.21 Neigh | 0.08496 | 0.08496 | 0.08496 | 0.0 | 0.96 Comm | 0.095791 | 0.095791 | 0.095791 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0651 | | | 0.74 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6392 ave 6392 max 6392 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: 176500 ave 176500 max 176500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176500 Ave neighs/atom = 133.712 Neighbor list builds = 17 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 : 1139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.098 | 5.098 | 5.098 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1139 0 -5331.9787 0 -5331.9787 -74351.45 16452.572 1186 0 -5357.8835 0 -5357.8835 -6301.1098 15612.335 Loop time of 0.237947 on 1 procs for 47 steps with 1320 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5331.97866987 -5357.87910197 -5357.88349215 Force two-norm initial, final = 1170.35 10.5912 Force max component initial, final = 1017.81 7.57299 Final line search alpha, max atom move = 0.00109704 0.00830789 Iterations, force evaluations = 47 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22287 | 0.22287 | 0.22287 | 0.0 | 93.66 Neigh | 0.0050759 | 0.0050759 | 0.0050759 | 0.0 | 2.13 Comm | 0.0021749 | 0.0021749 | 0.0021749 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00783 | | | 3.29 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6587 ave 6587 max 6587 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: 186498 ave 186498 max 186498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186498 Ave neighs/atom = 141.286 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 = 8 26 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) = 5.237 | 5.237 | 5.237 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5357.8835 0 -5357.8835 -6301.1098 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1320 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: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6594 ave 6594 max 6594 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: 187032 ave 187032 max 187032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187032 Ave neighs/atom = 141.691 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) = 5.237 | 5.237 | 5.237 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 -5357.8835 -5357.8835 26.18199 94.842971 6.2872403 -6301.1098 -6301.1098 -645.75577 -19028.694 771.12018 2.2428203 3152.5331 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1320 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: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6594 ave 6594 max 6594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93516 ave 93516 max 93516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187032 ave 187032 max 187032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187032 Ave neighs/atom = 141.691 Neighbor list builds = 0 Dangerous builds = 0 1320 -5357.88349214781 eV 2.242820287898 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09