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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -72.5807 0) to (51.3195 72.5807 5.70216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.96931 6.72006 5.70216 Created 1300 atoms create_atoms CPU = 0.000756025 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.96931 6.72006 5.70216 Created 1300 atoms create_atoms CPU = 0.000633001 secs 1300 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 34 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2576 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8602.0671 0 -8602.0671 3435.7521 46 0 -8640.7053 0 -8640.7053 -1461.5239 Loop time of 0.744688 on 1 procs for 46 steps with 2576 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 = -8602.06707893 -8640.69681497 -8640.70532374 Force two-norm initial, final = 37.1748 0.237727 Force max component initial, final = 7.42105 0.0285038 Final line search alpha, max atom move = 1 0.0285038 Iterations, force evaluations = 46 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70677 | 0.70677 | 0.70677 | 0.0 | 94.91 Neigh | 0.026257 | 0.026257 | 0.026257 | 0.0 | 3.53 Comm | 0.0069509 | 0.0069509 | 0.0069509 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004707 | | | 0.63 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13813 ave 13813 max 13813 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: 447552 ave 447552 max 447552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447552 Ave neighs/atom = 173.739 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -8640.7053 0 -8640.7053 -1461.5239 42478.879 49 0 -8640.766 0 -8640.766 46.769653 42401.927 Loop time of 0.058727 on 1 procs for 3 steps with 2576 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8640.70532374 -8640.76354618 -8640.76603533 Force two-norm initial, final = 69.9712 0.290218 Force max component initial, final = 64.3724 0.133397 Final line search alpha, max atom move = 8.08116e-05 1.078e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056694 | 0.056694 | 0.056694 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001586 | | | 2.70 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13812 ave 13812 max 13812 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: 447848 ave 447848 max 447848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447848 Ave neighs/atom = 173.854 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 9.941 | 9.941 | 9.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8640.766 0 -8640.766 46.769653 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2576 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: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13821 ave 13821 max 13821 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: 447992 ave 447992 max 447992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447992 Ave neighs/atom = 173.91 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) = 9.941 | 9.941 | 9.941 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 -8640.766 -8640.766 51.221648 145.16144 5.7027034 46.769653 46.769653 -3.7027469 149.05264 -5.0409318 2.6712852 1382.9941 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2576 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 | | 2.146e-06 | | |100.00 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13821 ave 13821 max 13821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447992 ave 447992 max 447992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447992 Ave neighs/atom = 173.91 Neighbor list builds = 0 Dangerous builds = 0 2576 -8640.76603533058 eV 2.67128518474077 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00