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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -69.087993 0.0000000) to (39.885887 69.087993 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8848030 5.2851440 6.2546061 Created 1465 atoms create_atoms CPU = 0.002 seconds 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8848030 5.2851440 6.2546061 Created 1465 atoms create_atoms CPU = 0.002 seconds 1465 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 43 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 2901 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.795 | 5.795 | 5.795 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12225.112 0 -12225.112 -812.03759 659 0 -12334.798 0 -12334.798 -9137.0181 Loop time of 121.543 on 1 procs for 659 steps with 2901 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12225.1121338978 -12334.786042021 -12334.7978649163 Force two-norm initial, final = 41.140001 0.39383824 Force max component initial, final = 7.8838619 0.086420882 Final line search alpha, max atom move = 1.0000000 0.086420882 Iterations, force evaluations = 659 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.14 | 121.14 | 121.14 | 0.0 | 99.67 Neigh | 0.22147 | 0.22147 | 0.22147 | 0.0 | 0.18 Comm | 0.084804 | 0.084804 | 0.084804 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0942 | | | 0.08 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10005.0 ave 10005 max 10005 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: 294948.0 ave 294948 max 294948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294948 Ave neighs/atom = 101.67115 Neighbor list builds = 22 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 : 659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.180 | 6.180 | 6.180 Mbytes Step Temp E_pair E_mol TotEng Press Volume 659 0 -12334.798 0 -12334.798 -9137.0181 34470.834 668 0 -12336.71 0 -12336.71 -5070.26 34385.83 Loop time of 1.21577 on 1 procs for 9 steps with 2901 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12334.7978649162 -12336.7098370634 -12336.7098839451 Force two-norm initial, final = 394.87203 1.6521626 Force max component initial, final = 358.07819 1.3120939 Final line search alpha, max atom move = 0.0012790322 0.0016782104 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2123 | 1.2123 | 1.2123 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006342 | 0.0006342 | 0.0006342 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002859 | | | 0.24 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9967.00 ave 9967 max 9967 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: 295126.0 ave 295126 max 295126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295126 Ave neighs/atom = 101.73251 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.317 | 6.317 | 6.317 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12336.71 0 -12336.71 -5070.26 Loop time of 2.09999e-06 on 1 procs for 0 steps with 2901 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9950.00 ave 9950 max 9950 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: 296830.0 ave 296830 max 296830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296830 Ave neighs/atom = 102.31989 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) = 6.317 | 6.317 | 6.317 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 -12336.71 -12336.71 39.565985 138.17599 6.289628 -5070.26 -5070.26 -2.3273106 -15146.975 -61.478144 2.2286458 4906.5045 Loop time of 2.1e-06 on 1 procs for 0 steps with 2901 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 2901.00 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9950.00 ave 9950 max 9950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148415.0 ave 148415 max 148415 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296830.0 ave 296830 max 296830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296830 Ave neighs/atom = 102.31989 Neighbor list builds = 0 Dangerous builds = 0 2901 -12336.7098839451 eV 2.22864578426836 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:03