LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -34.8466 0) to (16.4255 34.8466 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83104 4.78248 3.98378 Created 206 atoms create_atoms CPU = 0.00044179 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83104 4.78248 3.98378 Created 206 atoms create_atoms CPU = 0.000331879 secs 206 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 ghost atom cutoff = 8 binsize = 4, bins = 5 18 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 404 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.49 | 4.49 | 4.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1541.9728 0 -1541.9728 45150.012 421 0 -1619.9579 0 -1619.9579 103923.2 Loop time of 1.51302 on 1 procs for 421 steps with 404 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1541.97278561 -1619.95640194 -1619.95790459 Force two-norm initial, final = 147.697 0.138193 Force max component initial, final = 43.4635 0.0263585 Final line search alpha, max atom move = 1 0.0263585 Iterations, force evaluations = 421 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4687 | 1.4687 | 1.4687 | 0.0 | 97.07 Neigh | 0.013997 | 0.013997 | 0.013997 | 0.0 | 0.93 Comm | 0.021441 | 0.021441 | 0.021441 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008841 | | | 0.58 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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: 74228 ave 74228 max 74228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74228 Ave neighs/atom = 183.733 Neighbor list builds = 8 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 421 0 -1619.9579 0 -1619.9579 103923.2 4560.4242 493 0 -1630.3932 0 -1630.3932 -1357.5867 4798.3657 Loop time of 0.18939 on 1 procs for 72 steps with 404 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1619.95790459 -1630.39292609 -1630.39318161 Force two-norm initial, final = 480.007 2.77421 Force max component initial, final = 378.281 1.83513 Final line search alpha, max atom move = 0.00136464 0.00250428 Iterations, force evaluations = 72 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17975 | 0.17975 | 0.17975 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022612 | 0.0022612 | 0.0022612 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007382 | | | 3.90 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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: 74284 ave 74284 max 74284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74284 Ave neighs/atom = 183.871 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 ghost atom cutoff = 8 binsize = 4, bins = 5 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.618 | 4.618 | 4.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1630.3932 0 -1630.3932 -1357.5867 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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 | | 9.537e-07 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 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: 70810 ave 70810 max 70810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70810 Ave neighs/atom = 175.272 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) = 4.618 | 4.618 | 4.618 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 -1630.3932 -1630.3932 16.671086 69.693265 4.1298914 -1357.5867 -1357.5867 509.40614 -5217.3909 635.22469 2.3688392 1817.6606 Loop time of 2.14577e-06 on 1 procs for 0 steps with 404 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4546 ave 4546 max 4546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35405 ave 35405 max 35405 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70810 ave 70810 max 70810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70810 Ave neighs/atom = 175.272 Neighbor list builds = 0 Dangerous builds = 0 404 -1630.39318160831 eV 2.36883919140052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01