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 = 4.032 4.032 4.032 Created orthogonal box = (0 -60.8859 0) to (43.05 60.8859 5.70211) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.79737 6.94267 5.70211 Created 916 atoms create_atoms CPU = 0.000741959 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.79737 6.94267 5.70211 Created 916 atoms create_atoms CPU = 0.000613928 secs 916 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 10 28 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.977 | 5.977 | 5.977 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6062.6125 0 -6062.6125 3575.7781 35 0 -6093.0974 0 -6093.0974 -1351.7583 Loop time of 0.395465 on 1 procs for 35 steps with 1816 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6062.6125477 -6093.09149829 -6093.09741196 Force two-norm initial, final = 32.1234 0.173704 Force max component initial, final = 7.5651 0.0136415 Final line search alpha, max atom move = 1 0.0136415 Iterations, force evaluations = 35 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38052 | 0.38052 | 0.38052 | 0.0 | 96.22 Neigh | 0.008769 | 0.008769 | 0.008769 | 0.0 | 2.22 Comm | 0.0035362 | 0.0035362 | 0.0035362 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002639 | | | 0.67 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9944 ave 9944 max 9944 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: 318992 ave 318992 max 318992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318992 Ave neighs/atom = 175.656 Neighbor list builds = 1 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.977 | 5.977 | 5.977 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -6093.0974 0 -6093.0974 -1351.7583 29892.013 37 0 -6093.1107 0 -6093.1107 -375.90868 29855.958 Loop time of 0.027606 on 1 procs for 2 steps with 1816 atoms 108.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6093.09741196 -6093.11060712 -6093.11066775 Force two-norm initial, final = 30.5914 0.186392 Force max component initial, final = 23.3809 0.057 Final line search alpha, max atom move = 0.00106018 6.04305e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026734 | 0.026734 | 0.026734 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000644 | | | 2.33 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9952 ave 9952 max 9952 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: 319024 ave 319024 max 319024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319024 Ave neighs/atom = 175.674 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 6.115 | 6.115 | 6.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6093.1107 0 -6093.1107 -375.90868 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9952 ave 9952 max 9952 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: 319032 ave 319032 max 319032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319032 Ave neighs/atom = 175.678 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) = 6.115 | 6.115 | 6.115 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 -6093.1107 -6093.1107 43.018959 121.77179 5.699338 -375.90868 -375.90868 -1.0242362 -1123.6445 -3.0573373 2.6611071 799.61059 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9952 ave 9952 max 9952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159516 ave 159516 max 159516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319032 ave 319032 max 319032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319032 Ave neighs/atom = 175.678 Neighbor list builds = 0 Dangerous builds = 0 1816 -6093.11066774812 eV 2.66110714440118 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00