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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -47.6021 0) to (29.148 47.6021 8.78845) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29963 5.40892 5.85897 Created 1074 atoms create_atoms CPU = 0.000559092 secs 1074 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29963 5.40892 5.85897 Created 1074 atoms create_atoms CPU = 0.000401974 secs 1074 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 8 23 3 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 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2112 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 8 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 6.481 | 6.481 | 6.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7343.9005 0 -7343.9005 18051.191 41 0 -7427.2852 0 -7427.2852 2903.9946 Loop time of 2.17455 on 1 procs for 41 steps with 2112 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 = -7343.90048787 -7427.28070623 -7427.28518348 Force two-norm initial, final = 79.6874 0.165257 Force max component initial, final = 6.85365 0.0111884 Final line search alpha, max atom move = 1 0.0111884 Iterations, force evaluations = 41 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1663 | 2.1663 | 2.1663 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046084 | 0.0046084 | 0.0046084 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003695 | | | 0.17 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9187 ave 9187 max 9187 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: 423516 ave 423516 max 423516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423516 Ave neighs/atom = 200.528 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -7427.2852 0 -7427.2852 2903.9946 24388.026 42 0 -7427.2908 0 -7427.2908 1933.5107 24404.657 Loop time of 0.0578489 on 1 procs for 1 steps with 2112 atoms 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7427.28518348 -7427.28518348 -7427.29080579 Force two-norm initial, final = 23.3601 0.369515 Force max component initial, final = 17.4567 0.285691 Final line search alpha, max atom move = 5.72845e-05 1.63657e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057351 | 0.057351 | 0.057351 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003679 | | | 0.64 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8922 ave 8922 max 8922 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: 422688 ave 422688 max 422688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422688 Ave neighs/atom = 200.136 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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 8 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 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) = 6.616 | 6.616 | 6.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7427.2908 0 -7427.2908 1933.5107 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8922 ave 8922 max 8922 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: 422688 ave 422688 max 422688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422688 Ave neighs/atom = 200.136 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) = 6.616 | 6.616 | 6.616 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 -7427.2908 -7427.2908 29.157345 95.204117 8.7916219 1933.5107 1933.5107 -18.761749 5808.4412 10.852574 2.3912725 659.2807 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8922 ave 8922 max 8922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211344 ave 211344 max 211344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422688 ave 422688 max 422688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422688 Ave neighs/atom = 200.136 Neighbor list builds = 0 Dangerous builds = 0 2112 -7427.29080579142 eV 2.3912725350022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02