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 = 3.615 3.615 3.615 Created orthogonal box = (0 -56.4717 0) to (28.2341 56.4717 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09139 5.09139 3.615 Created 490 atoms create_atoms CPU = 0.000193119 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09139 5.09139 3.615 Created 490 atoms create_atoms CPU = 0.00010705 secs 490 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 30 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 974 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.032 | 5.032 | 5.032 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3399.2042 0 -3399.2042 16616.803 95 0 -3441.4087 0 -3441.4087 -67.285561 Loop time of 0.565586 on 1 procs for 95 steps with 974 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3399.20419185 -3441.40564738 -3441.40868482 Force two-norm initial, final = 35.2884 0.184598 Force max component initial, final = 9.70861 0.0341067 Final line search alpha, max atom move = 1 0.0341067 Iterations, force evaluations = 95 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54507 | 0.54507 | 0.54507 | 0.0 | 96.37 Neigh | 0.0079539 | 0.0079539 | 0.0079539 | 0.0 | 1.41 Comm | 0.0084434 | 0.0084434 | 0.0084434 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004119 | | | 0.73 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8398 ave 8398 max 8398 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: 163576 ave 163576 max 163576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163576 Ave neighs/atom = 167.943 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.032 | 5.032 | 5.032 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -3441.4087 0 -3441.4087 -67.285561 11527.698 97 0 -3441.4233 0 -3441.4233 -637.2848 11532.418 Loop time of 0.0104079 on 1 procs for 2 steps with 974 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3441.40868482 -3441.41997846 -3441.42333636 Force two-norm initial, final = 12.9482 6.71302 Force max component initial, final = 10.5926 6.63685 Final line search alpha, max atom move = 0.000126418 0.000839018 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009872 | 0.009872 | 0.009872 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003624 | | | 3.48 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8438 ave 8438 max 8438 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: 162984 ave 162984 max 162984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162984 Ave neighs/atom = 167.335 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.17 | 5.17 | 5.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3441.4233 0 -3441.4233 -637.2848 Loop time of 9.53674e-07 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8443 ave 8443 max 8443 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: 162768 ave 162768 max 162768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162768 Ave neighs/atom = 167.113 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) = 5.17 | 5.17 | 5.17 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 -3441.4233 -3441.4233 28.202347 112.94345 3.6205462 -637.2848 -637.2848 -921.00866 -853.06003 -137.78569 2.3021134 155.3185 Loop time of 1.19209e-06 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8443 ave 8443 max 8443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81384 ave 81384 max 81384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162768 ave 162768 max 162768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162768 Ave neighs/atom = 167.113 Neighbor list builds = 0 Dangerous builds = 0 974 -3441.42333635604 eV 2.30211340637498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00