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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -58.7103 0) to (20.756 58.7103 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66072 4.44748 5.10976 Created 530 atoms create_atoms CPU = 0.000977039 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66072 4.44748 5.10976 Created 530 atoms create_atoms CPU = 0.000723124 secs 530 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 4 23 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 4 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.321 | 6.321 | 6.321 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3607.9832 0 -3607.9832 14631.997 52 0 -3660.3643 0 -3660.3643 -1359.4345 Loop time of 3.09627 on 1 procs for 52 steps with 1052 atoms 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3607.98316498 -3660.361004 -3660.36428845 Force two-norm initial, final = 54.4404 0.225974 Force max component initial, final = 14.228 0.0279889 Final line search alpha, max atom move = 1 0.0279889 Iterations, force evaluations = 52 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0834 | 3.0834 | 3.0834 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089586 | 0.0089586 | 0.0089586 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00393 | | | 0.13 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11438 ave 11438 max 11438 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: 400696 ave 400696 max 400696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400696 Ave neighs/atom = 380.89 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.321 | 6.321 | 6.321 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -3660.3643 0 -3660.3643 -1359.4345 12453.401 54 0 -3660.3742 0 -3660.3742 -1694.9982 12456.427 Loop time of 0.082294 on 1 procs for 2 steps with 1052 atoms 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3660.36428845 -3660.37413881 -3660.37416798 Force two-norm initial, final = 19.2986 0.236492 Force max component initial, final = 16.2696 0.0528556 Final line search alpha, max atom move = 0.00102924 5.44012e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080593 | 0.080593 | 0.080593 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001251 | | | 1.52 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11348 ave 11348 max 11348 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: 403092 ave 403092 max 403092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403092 Ave neighs/atom = 383.167 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 4 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.458 | 6.458 | 6.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3660.3742 0 -3660.3742 -1694.9982 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1052 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 | | 1.907e-06 | | |100.00 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11348 ave 11348 max 11348 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: 403092 ave 403092 max 403092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403092 Ave neighs/atom = 383.167 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) = 6.458 | 6.458 | 6.458 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 -3660.3742 -3660.3742 20.773363 117.42064 5.1067221 -1694.9982 -1694.9982 -0.7325769 -5091.0564 6.794368 2.3646579 243.9043 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1052 atoms 157.3% 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11348 ave 11348 max 11348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201546 ave 201546 max 201546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403092 ave 403092 max 403092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403092 Ave neighs/atom = 383.167 Neighbor list builds = 0 Dangerous builds = 0 1052 -3660.37416797931 eV 2.36465788684994 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03