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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -38.9529 0) to (27.5414 38.9529 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.84212 5.31129 4.79435 Created 266 atoms create_atoms CPU = 0.000211 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.84212 5.31129 4.79435 Created 266 atoms create_atoms CPU = 0.00010705 secs 266 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 8 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 523 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 8 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -875.55787 0 -875.55787 11322070 189 0 -18981.742 0 -18981.742 -322651.13 Loop time of 1.86764 on 1 procs for 189 steps with 523 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -875.557868795 -18981.7255273 -18981.7417394 Force two-norm initial, final = 94978.7 2.54717 Force max component initial, final = 34882.3 0.703589 Final line search alpha, max atom move = 0.0883513 0.062163 Iterations, force evaluations = 189 337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6647 | 1.6647 | 1.6647 | 0.0 | 89.13 Neigh | 0.15696 | 0.15696 | 0.15696 | 0.0 | 8.40 Comm | 0.038158 | 0.038158 | 0.038158 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007847 | | | 0.42 Nlocal: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19527 ave 19527 max 19527 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: 952632 ave 952632 max 952632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952632 Ave neighs/atom = 1821.48 Neighbor list builds = 9 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 : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.11 | 12.11 | 12.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189 0 -18981.742 0 -18981.742 -322651.13 10286.927 214 0 -19057.634 0 -19057.634 -234931.99 10220.655 Loop time of 0.18446 on 1 procs for 25 steps with 523 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18981.7417394 -19057.6193047 -19057.6340366 Force two-norm initial, final = 5353.92 79.4027 Force max component initial, final = 4358.03 54.5719 Final line search alpha, max atom move = 0.000147349 0.0080411 Iterations, force evaluations = 25 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17264 | 0.17264 | 0.17264 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032258 | 0.0032258 | 0.0032258 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008599 | | | 4.66 Nlocal: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19527 ave 19527 max 19527 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: 952618 ave 952618 max 952618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952618 Ave neighs/atom = 1821.45 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 8 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.61 | 11.61 | 11.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19057.634 0 -19057.634 -234931.99 Loop time of 1.19209e-06 on 1 procs for 0 steps with 523 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: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17531 ave 17531 max 17531 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: 966526 ave 966526 max 966526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966526 Ave neighs/atom = 1848.04 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) = 11.61 | 11.61 | 11.61 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 -19057.634 -19057.634 26.95793 77.90573 4.866568 -234931.99 -234931.99 -8373.3809 -704596.13 8173.529 2.750139 4751.4645 Loop time of 9.53674e-07 on 1 procs for 0 steps with 523 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: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17531 ave 17531 max 17531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 483263 ave 483263 max 483263 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 966526 ave 966526 max 966526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 966526 Ave neighs/atom = 1848.04 Neighbor list builds = 0 Dangerous builds = 0 523 -19057.6340366293 eV 2.75013897332937 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02