LAMMPS (24 Jan 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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -51.4975 0) to (18.206 51.4975 4.48201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96527 3.90109 4.48201 Created 266 atoms create_atoms CPU = 0.000371933 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96527 3.90109 4.48201 Created 266 atoms create_atoms CPU = 0.000256062 secs 266 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 32 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 524 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5650.3647 0 -5650.3647 -4881.4099 16 0 -5666.1281 0 -5666.1281 -10633.623 Loop time of 4.28859 on 1 procs for 16 steps with 524 atoms 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5650.36466823 -5666.12512974 -5666.12808849 Force two-norm initial, final = 33.7788 0.173109 Force max component initial, final = 11.035 0.0274694 Final line search alpha, max atom move = 1 0.0274694 Iterations, force evaluations = 16 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2874 | 4.2874 | 4.2874 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005322 | | | 0.01 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3002 ave 3002 max 3002 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: 33584 ave 33584 max 33584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33584 Ave neighs/atom = 64.0916 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -5666.1281 0 -5666.1281 -10633.623 8404.3405 19 0 -5666.2357 0 -5666.2357 -1235.9323 8373.6743 Loop time of 0.711913 on 1 procs for 3 steps with 524 atoms 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5666.12808849 -5666.23545214 -5666.23571297 Force two-norm initial, final = 82.5612 0.189624 Force max component initial, final = 61.6879 0.0500784 Final line search alpha, max atom move = 0.000557914 2.79394e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70442 | 0.70442 | 0.70442 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007387 | | | 1.04 Nlocal: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031 ave 3031 max 3031 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: 33568 ave 33568 max 33568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33568 Ave neighs/atom = 64.0611 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5666.2357 0 -5666.2357 -1235.9323 Loop time of 1.90735e-06 on 1 procs for 0 steps with 524 atoms 104.9% 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3037 ave 3037 max 3037 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: 33576 ave 33576 max 33576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33576 Ave neighs/atom = 64.0763 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) = 4.62 | 4.62 | 4.62 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 -5666.2357 -5666.2357 18.178067 102.99505 4.4725172 -1235.9323 -1235.9323 -2.8857299 -3706.3304 1.419288 2.3940416 311.28222 Loop time of 9.53674e-07 on 1 procs for 0 steps with 524 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: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3037 ave 3037 max 3037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16788 ave 16788 max 16788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33576 ave 33576 max 33576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33576 Ave neighs/atom = 64.0763 Neighbor list builds = 0 Dangerous builds = 0 524 -2860.42232954949 eV 2.39404161390585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05