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 = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -77.4886 0) to (44.7357 77.4886 7.01512) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60035 5.92778 7.01512 Created 1466 atoms create_atoms CPU = 0.000848055 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.60035 5.92778 7.01512 Created 1466 atoms create_atoms CPU = 0.000753164 secs 1466 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 11 37 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 10.49 | 10.49 | 10.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10365.213 0 -10365.213 -668.49559 41 0 -10384.802 0 -10384.802 -1370.3604 Loop time of 0.631387 on 1 procs for 41 steps with 2904 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10365.2130587 -10384.793111 -10384.8024471 Force two-norm initial, final = 16.241 0.208572 Force max component initial, final = 2.70852 0.0394133 Final line search alpha, max atom move = 1 0.0394133 Iterations, force evaluations = 41 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61089 | 0.61089 | 0.61089 | 0.0 | 96.75 Neigh | 0.009584 | 0.009584 | 0.009584 | 0.0 | 1.52 Comm | 0.0061941 | 0.0061941 | 0.0061941 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004719 | | | 0.75 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13273 ave 13273 max 13273 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: 406244 ave 406244 max 406244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406244 Ave neighs/atom = 139.891 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -10384.802 0 -10384.802 -1370.3604 48635.904 43 0 -10384.839 0 -10384.839 -343.02246 48570.968 Loop time of 0.0524709 on 1 procs for 2 steps with 2904 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10384.8024471 -10384.838906 -10384.8389382 Force two-norm initial, final = 49.4689 0.229184 Force max component initial, final = 37.1663 0.0846616 Final line search alpha, max atom move = 0.0007686 6.50709e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050714 | 0.050714 | 0.050714 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00132 | | | 2.52 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13263 ave 13263 max 13263 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: 406456 ave 406456 max 406456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406456 Ave neighs/atom = 139.964 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 10 | 10 | 10 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10384.839 0 -10384.839 -343.02246 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13263 ave 13263 max 13263 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: 406512 ave 406512 max 406512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406512 Ave neighs/atom = 139.983 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) = 10 | 10 | 10 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 -10384.839 -10384.839 44.711231 154.97714 7.0095879 -343.02246 -343.02246 0.5822108 -1032.4401 2.7904695 2.6340388 1202.6867 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13263 ave 13263 max 13263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203256 ave 203256 max 203256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406512 ave 406512 max 406512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406512 Ave neighs/atom = 139.983 Neighbor list builds = 0 Dangerous builds = 0 2904 -10384.836168719 eV 2.63403881092883 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00