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 -71.499714 0.0000000) to (43.782243 71.499714 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0632526 5.1068645 5.8968992 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0632526 5.1068645 5.8968992 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 45 3 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 4662 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 6.646 | 6.646 | 6.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19638.431 0 -19638.431 -334.2943 137 0 -19729.873 0 -19729.873 -9431.5515 Loop time of 15.7069 on 1 procs for 137 steps with 4662 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19638.4305376299 -19729.8564724092 -19729.8730309222 Force two-norm initial, final = 59.572224 0.60527506 Force max component initial, final = 7.1271223 0.11494906 Final line search alpha, max atom move = 0.91562755 0.10525053 Iterations, force evaluations = 137 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.632 | 15.632 | 15.632 | 0.0 | 99.52 Neigh | 0.040731 | 0.040731 | 0.040731 | 0.0 | 0.26 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01907 | | | 0.12 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11257.0 ave 11257 max 11257 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: 402168.0 ave 402168 max 402168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402168 Ave neighs/atom = 86.265122 Neighbor list builds = 4 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.646 | 6.646 | 6.646 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137 0 -19729.873 0 -19729.873 -9431.5515 55379.276 143 0 -19730.824 0 -19730.824 -2408.3283 55147.894 Loop time of 0.493656 on 1 procs for 6 steps with 4662 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19729.8730309222 -19730.8187497595 -19730.8244778724 Force two-norm initial, final = 395.64653 7.2149914 Force max component initial, final = 377.78073 6.0026210 Final line search alpha, max atom move = 5.3335051e-05 0.00032015010 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49127 | 0.49127 | 0.49127 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004258 | 0.0004258 | 0.0004258 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001965 | | | 0.40 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11254.0 ave 11254 max 11254 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: 402036.0 ave 402036 max 402036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402036 Ave neighs/atom = 86.236808 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 45 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 6.784 | 6.784 | 6.784 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19730.824 0 -19730.824 -2408.3283 Loop time of 1.80001e-06 on 1 procs for 0 steps with 4662 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11281.0 ave 11281 max 11281 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: 402456.0 ave 402456 max 402456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402456 Ave neighs/atom = 86.326898 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) = 6.784 | 6.784 | 6.784 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 -19730.824 -19730.824 43.544683 142.99943 8.8564463 -2408.3283 -2408.3283 113.3737 -7512.9676 174.6091 2.2124444 2868.0902 Loop time of 2.20002e-06 on 1 procs for 0 steps with 4662 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: 4662.00 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11281.0 ave 11281 max 11281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201228.0 ave 201228 max 201228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402456.0 ave 402456 max 402456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402456 Ave neighs/atom = 86.326898 Neighbor list builds = 0 Dangerous builds = 0 4662 -19730.8244778724 eV 2.21244441927538 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16