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 = 3.15014 3.15014 3.15014 Created orthogonal box = (0 -32.7403 0) to (7.71623 32.7403 4.45497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14415 5.4562 4.45497 Created 74 atoms create_atoms CPU = 0.000138998 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14415 5.4562 4.45497 Created 74 atoms create_atoms CPU = 4.88758e-05 secs 74 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 2 17 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 144 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 2 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.41 | 4.41 | 4.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -946.07582 0 -946.07582 46811.63 13 0 -971.68109 0 -971.68109 21891.56 Loop time of 0.00965786 on 1 procs for 13 steps with 144 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -946.075821255 -971.68016755 -971.6810911 Force two-norm initial, final = 78.743 0.106786 Force max component initial, final = 28.1131 0.0254403 Final line search alpha, max atom move = 1 0.0254403 Iterations, force evaluations = 13 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0092566 | 0.0092566 | 0.0092566 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001106 | | | 1.15 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2404 ave 2404 max 2404 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: 19632 ave 19632 max 19632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19632 Ave neighs/atom = 136.333 Neighbor list builds = 0 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -971.68109 0 -971.68109 21891.56 2250.9359 17 0 -971.76438 0 -971.76438 5642.839 2265.301 Loop time of 0.00299716 on 1 procs for 4 steps with 144 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -971.6810911 -971.764097377 -971.764376554 Force two-norm initial, final = 37.1641 0.208269 Force max component initial, final = 26.2789 0.0684406 Final line search alpha, max atom move = 0.000669014 4.57877e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027351 | 0.0027351 | 0.0027351 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001898 | | | 6.33 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2404 ave 2404 max 2404 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: 19760 ave 19760 max 19760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19760 Ave neighs/atom = 137.222 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 2 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -971.76438 0 -971.76438 5642.839 Loop time of 9.53674e-07 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2404 ave 2404 max 2404 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: 19760 ave 19760 max 19760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19760 Ave neighs/atom = 137.222 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) = 4.548 | 4.548 | 4.548 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 -971.76438 -971.76438 7.7408139 65.480695 4.469161 5642.839 5642.839 -13.537606 16955.592 -13.537606 2.4979148 144.95791 Loop time of 9.53674e-07 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2404 ave 2404 max 2404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9880 ave 9880 max 9880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19760 ave 19760 max 19760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19760 Ave neighs/atom = 137.222 Neighbor list builds = 0 Dangerous builds = 0 144 -971.764376553664 eV 2.49791475676233 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00