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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -68.179516 0.0000000) to (34.087952 68.179516 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9791390 4.9791390 3.6133156 Created 714 atoms create_atoms CPU = 0.001 seconds 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9791390 4.9791390 3.6133156 Created 714 atoms create_atoms CPU = 0.000 seconds 714 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 = 10 39 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 8 atoms, new total = 1420 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 = 10 39 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4948.857 0 -4948.857 16757.888 35 0 -5012.2766 0 -5012.2766 470.81819 Loop time of 2.24244 on 1 procs for 35 steps with 1420 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 = -4948.85698446123 -5012.27223615535 -5012.27661438318 Force two-norm initial, final = 61.023343 0.22206887 Force max component initial, final = 13.737276 0.059576152 Final line search alpha, max atom move = 0.91250156 0.054363332 Iterations, force evaluations = 35 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2322 | 2.2322 | 2.2322 | 0.0 | 99.54 Neigh | 0.0052472 | 0.0052472 | 0.0052472 | 0.0 | 0.23 Comm | 0.002872 | 0.002872 | 0.002872 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002105 | | | 0.09 Nlocal: 1420.00 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8513.00 ave 8513 max 8513 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: 188636.0 ave 188636 max 188636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188636 Ave neighs/atom = 132.84225 Neighbor list builds = 1 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -5012.2766 0 -5012.2766 470.81819 16795.414 37 0 -5012.2852 0 -5012.2852 301.55335 16797.754 Loop time of 0.197051 on 1 procs for 2 steps with 1420 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 = -5012.27661438321 -5012.28412438976 -5012.28517528851 Force two-norm initial, final = 11.956036 0.22661407 Force max component initial, final = 9.4638963 0.059807353 Final line search alpha, max atom move = 0.00011548322 6.9067460e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19617 | 0.19617 | 0.19617 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002218 | 0.0002218 | 0.0002218 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006639 | | | 0.34 Nlocal: 1420.00 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503.00 ave 8503 max 8503 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: 188816.0 ave 188816 max 188816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188816 Ave neighs/atom = 132.96901 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 = 10 39 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) = 5.233 | 5.233 | 5.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5012.2852 0 -5012.2852 301.55335 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1420 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: 1420.00 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503.00 ave 8503 max 8503 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: 188828.0 ave 188828 max 188828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188828 Ave neighs/atom = 132.97746 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) = 5.233 | 5.233 | 5.233 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 -5012.2852 -5012.2852 34.055332 136.35903 3.6172805 301.55335 301.55335 -0.5622456 906.75723 -1.5349307 2.2852063 420.6244 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1420 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 1420.00 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503.00 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94414.0 ave 94414 max 94414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188828.0 ave 188828 max 188828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188828 Ave neighs/atom = 132.97746 Neighbor list builds = 0 Dangerous builds = 0 1420 -5012.28517528851 eV 2.28520628488218 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02