LAMMPS (24 Dec 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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -62.085369 0.0000000) to (31.040880 62.085369 3.6084290) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0336563 5.0336563 3.6084290 Created 593 atoms create_atoms CPU = 0.001 seconds 593 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0336563 5.0336563 3.6084290 Created 593 atoms create_atoms CPU = 0.000 seconds 593 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 42 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1180 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4974.6021 0 -4974.6021 6773.6286 68 0 -5008.4421 0 -5008.4421 -1965.8365 Loop time of 3.37352 on 1 procs for 68 steps with 1180 atoms 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4974.60209881928 -5008.43801098157 -5008.44212201004 Force two-norm initial, final = 29.195029 0.19511493 Force max component initial, final = 9.3400208 0.067728118 Final line search alpha, max atom move = 1.0000000 0.067728118 Iterations, force evaluations = 68 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.341 | 3.341 | 3.341 | 0.0 | 99.04 Neigh | 0.0037862 | 0.0037862 | 0.0037862 | 0.0 | 0.11 Comm | 0.02526 | 0.02526 | 0.02526 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003507 | | | 0.10 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6889.00 ave 6889 max 6889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91382.0 ave 91382 max 91382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91382 Ave neighs/atom = 77.442373 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -5008.4421 0 -5008.4421 -1965.8365 13908.217 74 0 -5008.5835 0 -5008.5835 -1005.6766 13900.019 Loop time of 0.139687 on 1 procs for 6 steps with 1180 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 = -5008.44212201004 -5008.58341189263 -5008.58348325362 Force two-norm initial, final = 50.669594 0.94568666 Force max component initial, final = 48.824660 0.89796396 Final line search alpha, max atom move = 0.00054300460 0.00048759856 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13846 | 0.13846 | 0.13846 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002868 | 0.0002868 | 0.0002868 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009416 | | | 0.67 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6917.00 ave 6917 max 6917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91444.0 ave 91444 max 91444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91444 Ave neighs/atom = 77.494915 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.783 | 4.783 | 4.783 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5008.5835 0 -5008.5835 -1005.6766 Loop time of 2.2e-06 on 1 procs for 0 steps with 1180 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6922.00 ave 6922 max 6922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91464.0 ave 91464 max 91464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91464 Ave neighs/atom = 77.511864 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) = 4.783 | 4.783 | 4.783 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 -5008.5835 -5008.5835 30.899845 124.17074 3.6227621 -1005.6766 -1005.6766 -7.7200484 -3113.2241 103.91435 2.2797056 307.32157 Loop time of 2.3e-06 on 1 procs for 0 steps with 1180 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1180.00 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6922.00 ave 6922 max 6922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45732.0 ave 45732 max 45732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91464.0 ave 91464 max 91464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91464 Ave neighs/atom = 77.511864 Neighbor list builds = 0 Dangerous builds = 0 1180 -5008.58348325362 eV 2.27970561007335 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03