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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -34.4107 0) to (7.02341 34.4107 7.69376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.21404 4.58767 5.12917 Created 122 atoms create_atoms CPU = 0.000332117 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.21404 4.58767 5.12917 Created 122 atoms create_atoms CPU = 0.000154972 secs 122 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 2 12 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 236 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 2 12 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1540.1204 0 -1540.1204 24656.997 67 0 -1582.5763 0 -1582.5763 -30628.789 Loop time of 1.32129 on 1 procs for 67 steps with 236 atoms 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1540.12044646 -1582.57479573 -1582.57634472 Force two-norm initial, final = 56.87 0.207411 Force max component initial, final = 16.1369 0.0313645 Final line search alpha, max atom move = 1 0.0313645 Iterations, force evaluations = 67 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3104 | 1.3104 | 1.3104 | 0.0 | 99.17 Neigh | 0.0037348 | 0.0037348 | 0.0037348 | 0.0 | 0.28 Comm | 0.0054941 | 0.0054941 | 0.0054941 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0017 | | | 0.13 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5179 ave 5179 max 5179 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: 95412 ave 95412 max 95412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95412 Ave neighs/atom = 404.288 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -1582.5763 0 -1582.5763 -30628.789 3718.8552 80 0 -1583.5685 0 -1583.5685 7563.1597 3667.553 Loop time of 0.215879 on 1 procs for 13 steps with 236 atoms 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.57634472 -1583.56813261 -1583.56851529 Force two-norm initial, final = 165.542 0.8594 Force max component initial, final = 154.08 0.241841 Final line search alpha, max atom move = 0.000328465 7.94365e-05 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17708 | 0.17708 | 0.17708 | 0.0 | 82.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 8.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02006 | | | 9.29 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5192 ave 5192 max 5192 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: 95316 ave 95316 max 95316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95316 Ave neighs/atom = 403.881 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 2 12 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.682 | 4.682 | 4.682 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1583.5685 0 -1583.5685 7563.1597 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 atoms 314.6% 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5235 ave 5235 max 5235 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: 95968 ave 95968 max 95968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95968 Ave neighs/atom = 406.644 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) = 4.682 | 4.682 | 4.682 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 -1583.5685 -1583.5685 7.0097057 68.821329 7.6024497 7563.1597 7563.1597 -105.4427 22819.818 -24.896676 2.5875834 491.67206 Loop time of 1.90735e-06 on 1 procs for 0 steps with 236 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 | | 1.907e-06 | | |100.00 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5235 ave 5235 max 5235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47984 ave 47984 max 47984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95968 ave 95968 max 95968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95968 Ave neighs/atom = 406.644 Neighbor list builds = 0 Dangerous builds = 0 236 -1583.56851529057 eV 2.58758339924164 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01