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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -44.2361 0) to (10.4258 44.2361 4.44558) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.739 5.36157 4.44558 Created 134 atoms create_atoms CPU = 0.000672102 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.739 5.36157 4.44558 Created 134 atoms create_atoms CPU = 0.000456095 secs 134 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 18 1 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 260 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1715.5654 0 -1715.5654 -5594.0378 43 0 -1737.3982 0 -1737.3982 -36214.788 Loop time of 0.221336 on 1 procs for 43 steps with 260 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 = -1715.5654109 -1737.39669343 -1737.39816901 Force two-norm initial, final = 12.887 0.175605 Force max component initial, final = 3.32941 0.0221027 Final line search alpha, max atom move = 1 0.0221027 Iterations, force evaluations = 43 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21434 | 0.21434 | 0.21434 | 0.0 | 96.84 Neigh | 0.002552 | 0.002552 | 0.002552 | 0.0 | 1.15 Comm | 0.0033283 | 0.0033283 | 0.0033283 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00112 | | | 0.51 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 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: 70692 ave 70692 max 70692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70692 Ave neighs/atom = 271.892 Neighbor list builds = 1 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1737.3982 0 -1737.3982 -36214.788 4100.5802 76 0 -1742.4463 0 -1742.4463 5277.0313 4033.2484 Loop time of 0.080693 on 1 procs for 33 steps with 260 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1737.39816901 -1742.44593438 -1742.44634258 Force two-norm initial, final = 282.926 1.79984 Force max component initial, final = 276.168 1.06705 Final line search alpha, max atom move = 0.000378003 0.000403346 Iterations, force evaluations = 33 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076237 | 0.076237 | 0.076237 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003222 | | | 3.99 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4932 ave 4932 max 4932 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: 70652 ave 70652 max 70652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70652 Ave neighs/atom = 271.738 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.624 | 4.624 | 4.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1742.4463 0 -1742.4463 5277.0313 Loop time of 9.53674e-07 on 1 procs for 0 steps with 260 atoms 209.7% 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: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4992 ave 4992 max 4992 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: 70680 ave 70680 max 70680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70680 Ave neighs/atom = 271.846 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) = 4.624 | 4.624 | 4.624 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 -1742.4463 -1742.4463 10.102087 88.472227 4.5127047 5277.0313 5277.0313 -410.71399 16550.073 -308.26552 2.6410301 487.85552 Loop time of 2.14577e-06 on 1 procs for 0 steps with 260 atoms 139.8% 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: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4992 ave 4992 max 4992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35340 ave 35340 max 35340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70680 ave 70680 max 70680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70680 Ave neighs/atom = 271.846 Neighbor list builds = 0 Dangerous builds = 0 260 -1742.44634257673 eV 2.64103012830504 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00