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 = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0.0000000 -33.736325 0.0000000) to (41.314899 33.736325 6.9834925) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7217028 4.3371609 4.6556617 Created 844 atoms create_atoms CPU = 0.001 seconds 844 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7217028 4.3371609 4.6556617 Created 844 atoms create_atoms CPU = 0.001 seconds 844 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 20 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1666 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.533 | 5.533 | 5.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6690.9617 0 -6690.9617 80093 121 0 -7094.915 0 -7094.915 -5189.7091 Loop time of 11.4794 on 1 procs for 121 steps with 1666 atoms 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6690.96174893279 -7094.90887669134 -7094.91500765048 Force two-norm initial, final = 676.71562 0.30771828 Force max component initial, final = 133.95911 0.072848756 Final line search alpha, max atom move = 1.0000000 0.072848756 Iterations, force evaluations = 121 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.44 | 11.44 | 11.44 | 0.0 | 99.65 Neigh | 0.020296 | 0.020296 | 0.020296 | 0.0 | 0.18 Comm | 0.010595 | 0.010595 | 0.010595 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008924 | | | 0.08 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6406.00 ave 6406 max 6406 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: 213090.0 ave 213090 max 213090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213090 Ave neighs/atom = 127.90516 Neighbor list builds = 3 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 : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.533 | 5.533 | 5.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -7094.915 0 -7094.915 -5189.7091 19467.363 125 0 -7095.0581 0 -7095.0581 -470.41234 19412.585 Loop time of 0.283026 on 1 procs for 4 steps with 1666 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 = -7094.91500765048 -7095.05749203081 -7095.05806930025 Force two-norm initial, final = 106.98911 0.34455747 Force max component initial, final = 102.24734 0.075866355 Final line search alpha, max atom move = 0.00013886980 1.0535545e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28175 | 0.28175 | 0.28175 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002556 | 0.0002556 | 0.0002556 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001017 | | | 0.36 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6406.00 ave 6406 max 6406 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: 214018.0 ave 214018 max 214018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214018 Ave neighs/atom = 128.46218 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.667 | 5.667 | 5.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7095.0581 0 -7095.0581 -470.41234 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1666 atoms 136.4% 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: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6406.00 ave 6406 max 6406 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: 215240.0 ave 215240 max 215240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215240 Ave neighs/atom = 129.19568 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) = 5.667 | 5.667 | 5.667 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 -7095.0581 -7095.0581 41.313015 67.47265 6.9641596 -470.41234 -470.41234 -3.6908417 -1403.304 -4.242136 2.2937117 2051.4853 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1666 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 1666.00 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6406.00 ave 6406 max 6406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107620.0 ave 107620 max 107620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215240.0 ave 215240 max 215240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215240 Ave neighs/atom = 129.19568 Neighbor list builds = 0 Dangerous builds = 0 1666 -7095.05806930025 eV 2.29371170189906 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12