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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -37.930071 0.0000000) to (18.963275 37.930071 3.5213917) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5773422 4.5773422 3.5213917 Created 233 atoms create_atoms CPU = 0.000 seconds 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5773422 4.5773422 3.5213917 Created 233 atoms create_atoms CPU = 0.000 seconds 233 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 ghost atom cutoff = 7 binsize = 3.5, bins = 6 22 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 456 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 6 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.475 | 4.475 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2005.1712 0 -2005.1712 1441.6343 56 0 -2016.2662 0 -2016.2662 -15036.817 Loop time of 1.68275 on 1 procs for 56 steps with 456 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2005.17115938975 -2016.26472698464 -2016.26616422987 Force two-norm initial, final = 26.995649 0.14462282 Force max component initial, final = 14.049415 0.062219891 Final line search alpha, max atom move = 1.0000000 0.062219891 Iterations, force evaluations = 56 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6763 | 1.6763 | 1.6763 | 0.0 | 99.62 Neigh | 0.0017844 | 0.0017844 | 0.0017844 | 0.0 | 0.11 Comm | 0.0028272 | 0.0028272 | 0.0028272 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0018 | | | 0.11 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214.00 ave 4214 max 4214 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: 60426.0 ave 60426 max 60426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60426 Ave neighs/atom = 132.51316 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.475 | 4.475 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -2016.2662 0 -2016.2662 -15036.817 5065.7218 61 0 -2016.4172 0 -2016.4172 -2898.1167 5031.6479 Loop time of 0.247351 on 1 procs for 5 steps with 456 atoms 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2016.26616422987 -2016.41546182581 -2016.41718199575 Force two-norm initial, final = 61.763117 0.28385635 Force max component initial, final = 46.417985 0.11355547 Final line search alpha, max atom move = 0.00032019005 3.6359333e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24657 | 0.24657 | 0.24657 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001904 | 0.0001904 | 0.0001904 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005878 | | | 0.24 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214.00 ave 4214 max 4214 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: 60404.0 ave 60404 max 60404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60404 Ave neighs/atom = 132.46491 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 ghost atom cutoff = 7 binsize = 3.5, bins = 6 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2016.4172 0 -2016.4172 -2898.1167 Loop time of 2.1999e-06 on 1 procs for 0 steps with 456 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4229.00 ave 4229 max 4229 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: 60454.0 ave 60454 max 60454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60454 Ave neighs/atom = 132.57456 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) = 4.613 | 4.613 | 4.613 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 -2016.4172 -2016.4172 18.922605 75.860142 3.5052232 -2898.1167 -2898.1167 -4.9926871 -8695.7441 6.3868575 2.2474721 289.53852 Loop time of 2.50002e-06 on 1 procs for 0 steps with 456 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4229.00 ave 4229 max 4229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30227.0 ave 30227 max 30227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60454.0 ave 60454 max 60454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60454 Ave neighs/atom = 132.57456 Neighbor list builds = 0 Dangerous builds = 0 456 -2016.41718199575 eV 2.2474721421581 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02