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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -46.122126 0.0000000) to (23.059633 46.122126 2.8601955) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.1928723 3.1928723 2.8601955 Created 261 atoms create_atoms CPU = 0.000 seconds 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.1928723 3.1928723 2.8601955 Created 261 atoms create_atoms CPU = 0.000 seconds 261 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 9 35 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 2 atoms, new total = 520 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.841 | 4.841 | 4.841 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2159.1952 0 -2159.1952 31044.402 46 0 -2217.6381 0 -2217.6381 3673.7127 Loop time of 1.81871 on 1 procs for 46 steps with 520 atoms 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2159.19517435734 -2217.63625133592 -2217.63808648373 Force two-norm initial, final = 75.938383 0.14870067 Force max component initial, final = 21.913973 0.018108748 Final line search alpha, max atom move = 1.0000000 0.018108748 Iterations, force evaluations = 46 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8149 | 1.8149 | 1.8149 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022093 | 0.0022093 | 0.0022093 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001569 | | | 0.09 Nlocal: 520.000 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3298.00 ave 3298 max 3298 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: 30020.0 ave 30020 max 30020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30020 Ave neighs/atom = 57.730769 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.841 | 4.841 | 4.841 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -2217.6381 0 -2217.6381 3673.7127 6083.9749 48 0 -2217.6418 0 -2217.6418 3093.6116 6086.3113 Loop time of 0.0880779 on 1 procs for 2 steps with 520 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 = -2217.63808648373 -2217.64070077307 -2217.64178096495 Force two-norm initial, final = 5.7708506 0.16174904 Force max component initial, final = 5.6418793 0.026316138 Final line search alpha, max atom move = 0.00020676758 5.4413242e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087679 | 0.087679 | 0.087679 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.46e-05 | 9.46e-05 | 9.46e-05 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000304 | | | 0.35 Nlocal: 520.000 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311.00 ave 3311 max 3311 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: 30040.0 ave 30040 max 30040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30040 Ave neighs/atom = 57.769231 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 9 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.979 | 4.979 | 4.979 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2217.6418 0 -2217.6418 3093.6116 Loop time of 2e-06 on 1 procs for 0 steps with 520 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 520.000 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311.00 ave 3311 max 3311 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: 30040.0 ave 30040 max 30040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30040 Ave neighs/atom = 57.769231 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) = 4.979 | 4.979 | 4.979 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 -2217.6418 -2217.6418 23.042042 92.244252 2.8634782 3093.6116 3093.6116 3.4951362 9277.4932 -0.15345012 2.3304323 156.15717 Loop time of 2.1e-06 on 1 procs for 0 steps with 520 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: 520.000 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3311.00 ave 3311 max 3311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15020.0 ave 15020 max 15020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30040.0 ave 30040 max 30040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30040 Ave neighs/atom = 57.769231 Neighbor list builds = 0 Dangerous builds = 0 520 -2217.64178096495 eV 2.33043233484763 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02