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 = 3.615 3.615 3.615 Created orthogonal box = (0 -51.6361 0) to (36.5097 51.6361 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72701 4.55581 5.11238 Created 822 atoms create_atoms CPU = 0.000476122 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72701 4.55581 5.11238 Created 822 atoms create_atoms CPU = 0.000315189 secs 822 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 10 26 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 7.99501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1616 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 5.553 | 5.553 | 5.553 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5669.2694 0 -5669.2694 2908.1711 218 0 -5703.4518 0 -5703.4518 -9013.524 Loop time of 2.86379 on 1 procs for 218 steps with 1616 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5669.26937424 -5703.44617004 -5703.45175417 Force two-norm initial, final = 38.9873 0.232394 Force max component initial, final = 6.85814 0.0425918 Final line search alpha, max atom move = 0.897618 0.0382311 Iterations, force evaluations = 218 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7933 | 2.7933 | 2.7933 | 0.0 | 97.54 Neigh | 0.029397 | 0.029397 | 0.029397 | 0.0 | 1.03 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01594 | | | 0.56 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9115 ave 9115 max 9115 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: 284156 ave 284156 max 284156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284156 Ave neighs/atom = 175.839 Neighbor list builds = 4 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 : 218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.553 | 5.553 | 5.553 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218 0 -5703.4518 0 -5703.4518 -9013.524 19275.936 222 0 -5703.7611 0 -5703.7611 -950.97651 19162.655 Loop time of 0.046242 on 1 procs for 4 steps with 1616 atoms 108.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5703.45175417 -5703.75743054 -5703.76114488 Force two-norm initial, final = 147.311 3.12491 Force max component initial, final = 114.544 2.90356 Final line search alpha, max atom move = 6.85931e-05 0.000199164 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044754 | 0.044754 | 0.044754 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001146 | | | 2.48 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9114 ave 9114 max 9114 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: 284080 ave 284080 max 284080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284080 Ave neighs/atom = 175.792 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 = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 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) = 5.691 | 5.691 | 5.691 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5703.7611 0 -5703.7611 -950.97651 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1616 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 | | 1.907e-06 | | |100.00 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9154 ave 9154 max 9154 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: 284438 ave 284438 max 284438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284438 Ave neighs/atom = 176.014 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) = 5.691 | 5.691 | 5.691 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 -5703.7611 -5703.7611 36.383957 103.27228 5.0999034 -950.97651 -950.97651 -93.533143 -3001.5687 242.17231 2.3941428 967.0445 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1616 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9154 ave 9154 max 9154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142219 ave 142219 max 142219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284438 ave 284438 max 284438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284438 Ave neighs/atom = 176.014 Neighbor list builds = 0 Dangerous builds = 0 1616 -5703.76082017309 eV 2.39414275534857 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03