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 -57.8766 0) to (11.8133 57.8766 8.72468) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.36967 5.26118 5.81645 Created 529 atoms create_atoms CPU = 0.000982046 secs 529 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.36967 5.26118 5.81645 Created 529 atoms create_atoms CPU = 0.000755787 secs 529 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 = 3 28 3 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 7 atoms, new total = 1051 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 = 3 28 3 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) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4062.2998 0 -4062.2998 13632.152 144 0 -4118.6341 0 -4118.6341 -3282.565 Loop time of 5.21769 on 1 procs for 144 steps with 1051 atoms 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4062.29978237 -4118.63007843 -4118.63413207 Force two-norm initial, final = 64.8495 0.305973 Force max component initial, final = 19.577 0.0961834 Final line search alpha, max atom move = 1 0.0961834 Iterations, force evaluations = 144 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9794 | 4.9794 | 4.9794 | 0.0 | 95.43 Neigh | 0.13843 | 0.13843 | 0.13843 | 0.0 | 2.65 Comm | 0.053406 | 0.053406 | 0.053406 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04648 | | | 0.89 Nlocal: 1051 ave 1051 max 1051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7333 ave 7333 max 7333 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: 234400 ave 234400 max 234400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234400 Ave neighs/atom = 223.026 Neighbor list builds = 4 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144 0 -4118.6341 0 -4118.6341 -3282.565 11930.332 146 0 -4118.6614 0 -4118.6614 -27.046426 11908.573 Loop time of 0.0729649 on 1 procs for 2 steps with 1051 atoms 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4118.63413207 -4118.66125994 -4118.6613508 Force two-norm initial, final = 41.7303 0.658814 Force max component initial, final = 33.6404 0.579677 Final line search alpha, max atom move = 0.00045537 0.000263967 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072 | 0.072 | 0.072 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007188 | | | 0.99 Nlocal: 1051 ave 1051 max 1051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7289 ave 7289 max 7289 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: 234378 ave 234378 max 234378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234378 Ave neighs/atom = 223.005 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 = 3 28 3 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) = 5.687 | 5.687 | 5.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4118.6614 0 -4118.6614 -27.046426 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1051 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: 1051 ave 1051 max 1051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7322 ave 7322 max 7322 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: 234430 ave 234430 max 234430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234430 Ave neighs/atom = 223.054 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) = 5.687 | 5.687 | 5.687 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 -4118.6614 -4118.6614 11.804478 115.7531 8.7152592 -27.046426 -27.046426 77.93156 -155.56943 -3.5014062 2.2286515 406.54155 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1051 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 1051 ave 1051 max 1051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7322 ave 7322 max 7322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117215 ave 117215 max 117215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234430 ave 234430 max 234430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234430 Ave neighs/atom = 223.054 Neighbor list builds = 0 Dangerous builds = 0 1051 -4118.66135080402 eV 2.22865152773819 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05