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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -47.337699 0.0000000) to (57.971806 47.337699 9.5955616) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5589403 5.8356716 6.3970410 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5589403 5.8356716 6.3970410 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 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 = 18 30 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 3456 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 = 18 30 3 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) = 5.688 | 5.688 | 5.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19683.844 0 -19683.844 5013.8516 83 0 -19872.898 0 -19872.898 -17111.89 Loop time of 4.49205 on 1 procs for 83 steps with 3456 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19683.8436422956 -19872.8836276907 -19872.8983004352 Force two-norm initial, final = 121.45171 0.48706774 Force max component initial, final = 22.419757 0.16684733 Final line search alpha, max atom move = 0.96153542 0.16042961 Iterations, force evaluations = 83 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4743 | 4.4743 | 4.4743 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074415 | 0.0074415 | 0.0074415 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01032 | | | 0.23 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 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: 265986.0 ave 265986 max 265986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265986 Ave neighs/atom = 76.963542 Neighbor list builds = 0 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.688 | 5.688 | 5.688 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -19872.898 0 -19872.898 -17111.89 52665.275 88 0 -19874.921 0 -19874.921 -3260.3569 52250.973 Loop time of 0.191853 on 1 procs for 5 steps with 3456 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 = -19872.8983004352 -19874.9199954816 -19874.9208276095 Force two-norm initial, final = 724.02408 3.5551053 Force max component initial, final = 513.89986 3.1185290 Final line search alpha, max atom move = 0.00010950526 0.00034149532 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18985 | 0.18985 | 0.18985 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003225 | 0.0003225 | 0.0003225 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001676 | | | 0.87 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782.00 ave 7782 max 7782 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: 266758.0 ave 266758 max 266758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266758 Ave neighs/atom = 77.186921 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 = 18 30 3 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) = 5.822 | 5.822 | 5.822 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19874.921 0 -19874.921 -3260.3569 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3456 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: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782.00 ave 7782 max 7782 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: 266914.0 ave 266914 max 266914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266914 Ave neighs/atom = 77.232060 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) = 5.822 | 5.822 | 5.822 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 -19874.921 -19874.921 57.731492 94.675397 9.5597044 -3260.3569 -3260.3569 47.180424 -9923.5176 95.266417 2.4605035 1797.9527 Loop time of 2.70002e-06 on 1 procs for 0 steps with 3456 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782.00 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133457.0 ave 133457 max 133457 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266914.0 ave 266914 max 266914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266914 Ave neighs/atom = 77.232060 Neighbor list builds = 0 Dangerous builds = 0 3456 -19874.9208276095 eV 2.46050350650574 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04