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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -30.443959 0.0000000) to (30.441095 30.443959 2.8636573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0408533 4.0408533 2.8636573 Created 227 atoms create_atoms CPU = 0.000 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0408533 4.0408533 2.8636573 Created 227 atoms create_atoms CPU = 0.000 seconds 227 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 ghost atom cutoff = 6 binsize = 3, bins = 11 21 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 450 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 ghost atom cutoff = 6 binsize = 3, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1864.5529 0 -1864.5529 34806.171 31 0 -1922.9018 0 -1922.9018 -2595.9867 Loop time of 0.399534 on 1 procs for 31 steps with 450 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 = -1864.55285378061 -1922.89991696853 -1922.90178349297 Force two-norm initial, final = 111.45452 0.14389906 Force max component initial, final = 36.049351 0.016923704 Final line search alpha, max atom move = 1.0000000 0.016923704 Iterations, force evaluations = 31 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39739 | 0.39739 | 0.39739 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012637 | 0.0012637 | 0.0012637 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008785 | | | 0.22 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320.00 ave 3320 max 3320 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: 29212.0 ave 29212 max 29212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29212 Ave neighs/atom = 64.915556 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.455 | 4.455 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -1922.9018 0 -1922.9018 -2595.9867 5307.7742 36 0 -1922.9678 0 -1922.9678 1387.7644 5295.1204 Loop time of 0.0509143 on 1 procs for 5 steps with 450 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 = -1922.90178349297 -1922.96603687384 -1922.96784555336 Force two-norm initial, final = 26.480843 0.25572876 Force max component initial, final = 26.303867 0.15721221 Final line search alpha, max atom move = 0.00031025855 4.8776433e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050322 | 0.050322 | 0.050322 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000138 | 0.000138 | 0.000138 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004543 | | | 0.89 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400.00 ave 3400 max 3400 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: 29006.0 ave 29006 max 29006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29006 Ave neighs/atom = 64.457778 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 ghost atom cutoff = 6 binsize = 3, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.594 | 4.594 | 4.594 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1922.9678 0 -1922.9678 1387.7644 Loop time of 2.00002e-06 on 1 procs for 0 steps with 450 atoms 100.0% 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: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424.00 ave 3424 max 3424 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: 29018.0 ave 29018 max 29018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29018 Ave neighs/atom = 64.484444 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) = 4.594 | 4.594 | 4.594 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 -1922.9678 -1922.9678 30.512675 60.887917 2.8501285 1387.7644 1387.7644 47.6805 4079.7109 35.901829 2.3216049 143.77182 Loop time of 2.10002e-06 on 1 procs for 0 steps with 450 atoms 190.5% 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: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424.00 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509.0 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29018.0 ave 29018 max 29018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29018 Ave neighs/atom = 64.484444 Neighbor list builds = 0 Dangerous builds = 0 450 -1922.96784555336 eV 2.32160490608045 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00