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 = 3.61503 3.61503 3.61503 Created orthogonal box = (0 -47.2763 0) to (22.2846 47.2763 5.11243) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.69149 5.80542 5.11243 Created 462 atoms create_atoms CPU = 0.000266075 secs 462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.69149 5.80542 5.11243 Created 462 atoms create_atoms CPU = 0.000172138 secs 462 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 6 25 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 7.77721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 912 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 5.013 | 5.013 | 5.013 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3195.181 0 -3195.181 13715.261 39 0 -3216.6303 0 -3216.6303 6593.6977 Loop time of 0.311937 on 1 procs for 39 steps with 912 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3195.18098144 -3216.6271362 -3216.63030779 Force two-norm initial, final = 35.9368 0.17739 Force max component initial, final = 6.1703 0.0310058 Final line search alpha, max atom move = 1 0.0310058 Iterations, force evaluations = 39 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30662 | 0.30662 | 0.30662 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034149 | 0.0034149 | 0.0034149 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001898 | | | 0.61 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6758 ave 6758 max 6758 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: 159784 ave 159784 max 159784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159784 Ave neighs/atom = 175.202 Neighbor list builds = 0 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.013 | 5.013 | 5.013 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -3216.6303 0 -3216.6303 6593.6977 10772.223 44 0 -3216.7086 0 -3216.7086 1886.5068 10808.805 Loop time of 0.0337601 on 1 procs for 5 steps with 912 atoms 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3216.63030779 -3216.70736998 -3216.70856563 Force two-norm initial, final = 49.1466 0.212948 Force max component initial, final = 43.1061 0.0327987 Final line search alpha, max atom move = 0.000138706 4.54937e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032347 | 0.032347 | 0.032347 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001079 | | | 3.20 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6762 ave 6762 max 6762 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: 158680 ave 158680 max 158680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158680 Ave neighs/atom = 173.991 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 5.151 | 5.151 | 5.151 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3216.7086 0 -3216.7086 1886.5068 Loop time of 9.53674e-07 on 1 procs for 0 steps with 912 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6762 ave 6762 max 6762 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: 158432 ave 158432 max 158432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158432 Ave neighs/atom = 173.719 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) = 5.151 | 5.151 | 5.151 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 -3216.7086 -3216.7086 22.372225 94.552646 5.1096931 1886.5068 1886.5068 -2.9708799 5663.8029 -1.3115452 2.3496543 573.43212 Loop time of 1.90735e-06 on 1 procs for 0 steps with 912 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6762 ave 6762 max 6762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79216 ave 79216 max 79216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158432 ave 158432 max 158432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158432 Ave neighs/atom = 173.719 Neighbor list builds = 0 Dangerous builds = 0 912 -3216.7085656281 eV 2.34965433508514 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00