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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -68.2078 0) to (34.1021 68.2078 3.61481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9812 4.9812 3.61481 Created 714 atoms create_atoms CPU = 0.000341177 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9812 4.9812 3.61481 Created 714 atoms create_atoms CPU = 0.000243902 secs 714 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 25 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1420 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 11.08 | 11.08 | 11.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4992.1842 0 -4992.1842 5382.4696 23 0 -5014.3941 0 -5014.3941 -1146.7181 Loop time of 0.745484 on 1 procs for 23 steps with 1420 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4992.18422215 -5014.3896715 -5014.39412701 Force two-norm initial, final = 26.9384 0.186161 Force max component initial, final = 6.07754 0.0337812 Final line search alpha, max atom move = 1 0.0337812 Iterations, force evaluations = 23 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72284 | 0.72284 | 0.72284 | 0.0 | 96.96 Neigh | 0.016151 | 0.016151 | 0.016151 | 0.0 | 2.17 Comm | 0.0047889 | 0.0047889 | 0.0047889 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001703 | | | 0.23 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18935 ave 18935 max 18935 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: 652252 ave 652252 max 652252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652252 Ave neighs/atom = 459.332 Neighbor list builds = 1 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -5014.3941 0 -5014.3941 -1146.7181 16816.306 25 0 -5014.4071 0 -5014.4071 -198.91969 16804.482 Loop time of 0.100307 on 1 procs for 2 steps with 1420 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5014.39412701 -5014.40320317 -5014.40709773 Force two-norm initial, final = 21.8957 0.191678 Force max component initial, final = 21.46 0.0342385 Final line search alpha, max atom move = 0.000126443 4.32922e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098361 | 0.098361 | 0.098361 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001383 | | | 1.38 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18935 ave 18935 max 18935 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: 652032 ave 652032 max 652032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652032 Ave neighs/atom = 459.177 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5014.4071 0 -5014.4071 -198.91969 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18935 ave 18935 max 18935 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: 652160 ave 652160 max 652160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652160 Ave neighs/atom = 459.268 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) = 10.6 | 10.6 | 10.6 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 -5014.4071 -5014.4071 34.056552 136.41555 3.6171004 -198.91969 -198.91969 -0.064234242 -596.74787 0.053027898 2.248768 384.6661 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18935 ave 18935 max 18935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326080 ave 326080 max 326080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 652160 ave 652160 max 652160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652160 Ave neighs/atom = 459.268 Neighbor list builds = 0 Dangerous builds = 0 1420 -5014.40709773361 eV 2.2487680138622 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01