LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6390874 3.6390874 3.6390874 Created orthogonal box = (0.0000000 -65.503573 0.0000000) to (46.318021 65.503573 5.1464468) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2901016 6.0651457 5.1464468 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -65.503573 0.0000000) to (46.318021 65.503573 5.1464468) create_atoms CPU = 0.011 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2901016 6.0651457 5.1464468 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -65.503573 0.0000000) to (46.318021 65.503573 5.1464468) create_atoms CPU = 0.010 seconds 1298 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 2590 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_609260676108_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.03 | 12.03 | 12.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7172.3766 0 -7172.3766 106663.27 106 0 -8480.1792 0 -8480.1792 2617.5278 Loop time of 18.9161 on 1 procs for 106 steps with 2590 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 = -7172.37656305305 -8480.17172654142 -8480.17919638583 Force two-norm initial, final = 2193.7060 0.22863824 Force max component initial, final = 426.82919 0.014854620 Final line search alpha, max atom move = 1.0000000 0.014854620 Iterations, force evaluations = 106 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.5 | 18.5 | 18.5 | 0.0 | 97.80 Neigh | 0.28548 | 0.28548 | 0.28548 | 0.0 | 1.51 Comm | 0.077156 | 0.077156 | 0.077156 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05362 | | | 0.28 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16865.0 ave 16865 max 16865 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: 823148.0 ave 823148 max 823148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823148 Ave neighs/atom = 317.81776 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.03 | 12.03 | 12.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -8480.1792 0 -8480.1792 2617.5278 31228.597 109 0 -8480.2969 0 -8480.2969 228.60976 31280.395 Loop time of 0.516555 on 1 procs for 3 steps with 2590 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8480.17919638583 -8480.29302520044 -8480.29691801581 Force two-norm initial, final = 110.86764 10.386435 Force max component initial, final = 103.29316 8.9938054 Final line search alpha, max atom move = 5.3523770e-05 0.00048138237 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50753 | 0.50753 | 0.50753 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019811 | 0.0019811 | 0.0019811 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007039 | | | 1.36 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16741.0 ave 16741 max 16741 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: 823068.0 ave 823068 max 823068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823068 Ave neighs/atom = 317.78687 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8480.2969 0 -8480.2969 228.60976 Loop time of 6.585e-06 on 1 procs for 0 steps with 2590 atoms 167.0% 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 | | 6.585e-06 | | |100.00 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16827.0 ave 16827 max 16827 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: 822852.0 ave 822852 max 822852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822852 Ave neighs/atom = 317.70347 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.54 | 11.54 | 11.54 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 -8480.2969 -8480.2969 46.41329 131.04271 5.1430056 228.60976 228.60976 461.60869 263.0157 -38.795102 2.3001222 1688.6327 Loop time of 6.835e-06 on 1 procs for 0 steps with 2590 atoms 263.4% 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 | | 6.835e-06 | | |100.00 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16827.0 ave 16827 max 16827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411426.0 ave 411426 max 411426 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 822852.0 ave 822852 max 822852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822852 Ave neighs/atom = 317.70347 Neighbor list builds = 0 Dangerous builds = 0 2590 -8480.29691801581 eV 2.30012216127127 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21