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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -35.207 0) to (35.2037 35.207 3.31169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67306 4.67306 3.31169 Created 454 atoms create_atoms CPU = 0.000137091 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67306 4.67306 3.31169 Created 454 atoms create_atoms CPU = 9.98974e-05 secs 454 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 19 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 886 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.001 | 5.001 | 5.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3373.95 0 -3373.95 26319.12 231 0 -3440.3254 0 -3440.3254 71299.553 Loop time of 1.94418 on 1 procs for 231 steps with 886 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3373.9499746 -3440.32204059 -3440.32544245 Force two-norm initial, final = 97.9878 0.35458 Force max component initial, final = 23.6771 0.0326669 Final line search alpha, max atom move = 1 0.0326669 Iterations, force evaluations = 231 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9057 | 1.9057 | 1.9057 | 0.0 | 98.02 Neigh | 0.0066218 | 0.0066218 | 0.0066218 | 0.0 | 0.34 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01033 | | | 0.53 Nlocal: 886 ave 886 max 886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7544 ave 7544 max 7544 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: 171300 ave 171300 max 171300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171300 Ave neighs/atom = 193.341 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 : 231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.001 | 5.001 | 5.001 Mbytes Step Temp E_pair E_mol TotEng Press Volume 231 0 -3440.3254 0 -3440.3254 71299.553 8209.1351 249 0 -3442.9962 0 -3442.9962 18074.52 8387.5996 Loop time of 0.0951309 on 1 procs for 18 steps with 886 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3440.32544245 -3442.99304331 -3442.99623069 Force two-norm initial, final = 403.372 2.951 Force max component initial, final = 291.259 1.35286 Final line search alpha, max atom move = 0.000313487 0.000424104 Iterations, force evaluations = 18 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091437 | 0.091437 | 0.091437 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002843 | | | 2.99 Nlocal: 886 ave 886 max 886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7513 ave 7513 max 7513 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: 170912 ave 170912 max 170912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170912 Ave neighs/atom = 192.903 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.138 | 5.138 | 5.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3442.9962 0 -3442.9962 18074.52 Loop time of 1.90735e-06 on 1 procs for 0 steps with 886 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 | | 1.907e-06 | | |100.00 Nlocal: 886 ave 886 max 886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 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: 166780 ave 166780 max 166780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166780 Ave neighs/atom = 188.239 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) = 5.138 | 5.138 | 5.138 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 -3442.9962 -3442.9962 35.333048 70.414069 3.371298 18074.52 18074.52 31.973998 54454.658 -263.07083 2.2591342 269.23905 Loop time of 1.90735e-06 on 1 procs for 0 steps with 886 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 | | 1.907e-06 | | |100.00 Nlocal: 886 ave 886 max 886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83390 ave 83390 max 83390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166780 ave 166780 max 166780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166780 Ave neighs/atom = 188.239 Neighbor list builds = 0 Dangerous builds = 0 886 -3442.99623068747 eV 2.25913419071635 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02