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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -52.2775 0) to (30.1801 52.2775 6.98534) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.46717 6.22304 6.98534 Created 676 atoms create_atoms CPU = 0.0191631 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.46717 6.22304 6.98534 Created 676 atoms create_atoms CPU = 0.000950813 secs 676 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 16 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 7.964 | 7.964 | 7.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3797.5488 0 -3797.5488 3866.7818 56 0 -3858.7701 0 -3858.7701 -6204.5961 Loop time of 4.0549 on 1 procs for 56 steps with 1328 atoms 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3797.54878155 -3858.7663381 -3858.77010567 Force two-norm initial, final = 42.4367 0.195556 Force max component initial, final = 9.63979 0.0184256 Final line search alpha, max atom move = 1 0.0184256 Iterations, force evaluations = 56 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8336 | 3.8336 | 3.8336 | 0.0 | 94.54 Neigh | 0.18893 | 0.18893 | 0.18893 | 0.0 | 4.66 Comm | 0.027247 | 0.027247 | 0.027247 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00516 | | | 0.13 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14666 ave 14666 max 14666 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: 877640 ave 877640 max 877640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 877640 Ave neighs/atom = 660.873 Neighbor list builds = 3 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.964 | 7.964 | 7.964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -3858.7701 0 -3858.7701 -6204.5961 22042.139 58 0 -3858.7925 0 -3858.7925 -4836.3622 21999.709 Loop time of 0.173046 on 1 procs for 2 steps with 1328 atoms 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3858.77010567 -3858.79250197 -3858.79251763 Force two-norm initial, final = 32.6339 0.261461 Force max component initial, final = 24.3744 0.152901 Final line search alpha, max atom move = 0.00144653 0.000221177 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17134 | 0.17134 | 0.17134 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001254 | | | 0.72 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14656 ave 14656 max 14656 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: 876200 ave 876200 max 876200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876200 Ave neighs/atom = 659.789 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 8.102 | 8.102 | 8.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3858.7925 0 -3858.7925 -4836.3622 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1328 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14656 ave 14656 max 14656 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: 877680 ave 877680 max 877680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 877680 Ave neighs/atom = 660.904 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) = 8.102 | 8.102 | 8.102 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 -3858.7925 -3858.7925 30.152025 104.55508 6.9783915 -4836.3622 -4836.3622 5.0386878 -14525.25 11.12429 2.6125934 1091.4247 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 atoms 314.6% 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 438840 ave 438840 max 438840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 877680 ave 877680 max 877680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 877680 Ave neighs/atom = 660.904 Neighbor list builds = 0 Dangerous builds = 0 1328 -3858.79251763195 eV 2.61259344585938 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04