LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 Created orthogonal box = (0 -44.061 0) to (20.7689 44.061 5.0372) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1085 6.04711 5.0372 Created 412 atoms create_atoms CPU = 0.00127816 secs 412 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1085 6.04711 5.0372 Created 412 atoms create_atoms CPU = 0.000987053 secs 412 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 5 21 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 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 816 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 5.008 | 5.008 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3104.2146 0 -3104.2146 34660.341 179 0 -3200.4916 0 -3200.4916 838.97292 Loop time of 3.05373 on 1 procs for 179 steps with 816 atoms 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3104.21457107 -3200.48867173 -3200.49162808 Force two-norm initial, final = 106.026 0.243774 Force max component initial, final = 23.291 0.0236952 Final line search alpha, max atom move = 1 0.0236952 Iterations, force evaluations = 179 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9585 | 2.9585 | 2.9585 | 0.0 | 96.88 Neigh | 0.041022 | 0.041022 | 0.041022 | 0.0 | 1.34 Comm | 0.020321 | 0.020321 | 0.020321 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03393 | | | 1.11 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 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: 183404 ave 183404 max 183404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183404 Ave neighs/atom = 224.76 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.008 | 5.008 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179 0 -3200.4916 0 -3200.4916 838.97292 9219.071 184 0 -3200.631 0 -3200.631 -4334.703 9246.1596 Loop time of 0.0463369 on 1 procs for 5 steps with 816 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3200.49162808 -3200.63088098 -3200.63100122 Force two-norm initial, final = 76.3819 0.295185 Force max component initial, final = 76.2784 0.0312461 Final line search alpha, max atom move = 0.000448244 1.40059e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044332 | 0.044332 | 0.044332 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00152 | | | 3.28 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 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: 184048 ave 184048 max 184048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184048 Ave neighs/atom = 225.549 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 5.146 | 5.146 | 5.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3200.631 0 -3200.631 -4334.703 Loop time of 1.90735e-06 on 1 procs for 0 steps with 816 atoms 157.3% 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 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: 183868 ave 183868 max 183868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183868 Ave neighs/atom = 225.328 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) = 5.146 | 5.146 | 5.146 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 -3200.631 -3200.631 20.8457 88.122089 5.0333847 -4334.703 -4334.703 3.1182015 -13011.896 4.6684288 2.3785988 769.01904 Loop time of 1.90735e-06 on 1 procs for 0 steps with 816 atoms 157.3% 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91934 ave 91934 max 91934 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183868 ave 183868 max 183868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183868 Ave neighs/atom = 225.328 Neighbor list builds = 0 Dangerous builds = 0 816 -3200.6310012182 eV 2.3785987692502 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03