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 = 2.8552797 2.8552797 2.8552797 Created orthogonal box = (0.0000000 -37.879566 0.0000000) to (23.196402 37.879566 6.9939784) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2175277 4.3044961 4.6626523 Created 524 atoms using lattice units in orthogonal box = (0.0000000 -37.879566 0.0000000) to (23.196402 37.879566 6.9939784) create_atoms CPU = 0.001 seconds 524 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2175277 4.3044961 4.6626523 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -37.879566 0.0000000) to (23.196402 37.879566 6.9939784) create_atoms CPU = 0.001 seconds 530 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 20 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1054 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_466808877130_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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.040 | 5.040 | 5.040 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2655.8163 0 -2655.8163 295069.78 93 0 -4319.4764 0 -4319.4764 1822.6673 Loop time of 1.37328 on 1 procs for 93 steps with 1054 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2655.81629704629 -4319.47289107622 -4319.47641651122 Force two-norm initial, final = 2634.9191 0.34292488 Force max component initial, final = 475.90309 0.077765787 Final line search alpha, max atom move = 0.86108184 0.066962707 Iterations, force evaluations = 93 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.32 | 1.32 | 1.32 | 0.0 | 96.12 Neigh | 0.034518 | 0.034518 | 0.034518 | 0.0 | 2.51 Comm | 0.0096456 | 0.0096456 | 0.0096456 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009081 | | | 0.66 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710.00 ave 5710 max 5710 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: 176490.0 ave 176490 max 176490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176490 Ave neighs/atom = 167.44782 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.041 | 5.041 | 5.041 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4319.4764 0 -4319.4764 1822.6673 12290.793 95 0 -4319.4899 0 -4319.4899 -0.75500218 12303.433 Loop time of 0.0454069 on 1 procs for 2 steps with 1054 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 = -4319.47641651121 -4319.48693289792 -4319.48992614827 Force two-norm initial, final = 27.153394 0.58777578 Force max component initial, final = 23.866518 0.35289285 Final line search alpha, max atom move = 0.00014420217 5.0887914e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044118 | 0.044118 | 0.044118 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023081 | 0.00023081 | 0.00023081 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001058 | | | 2.33 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717.00 ave 5717 max 5717 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: 176562.0 ave 176562 max 176562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176562 Ave neighs/atom = 167.51613 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.178 | 5.178 | 5.178 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4319.4899 0 -4319.4899 -0.75500218 Loop time of 1.964e-06 on 1 procs for 0 steps with 1054 atoms 152.7% 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 | | 1.964e-06 | | |100.00 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685.00 ave 5685 max 5685 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: 176510.0 ave 176510 max 176510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176510 Ave neighs/atom = 167.46679 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 6 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.178 | 5.178 | 5.178 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 -4319.4899 -4319.4899 23.19176 75.847715 6.994394 -0.75500218 -0.75500218 -36.346185 -11.875932 45.95711 2.229571 792.2627 Loop time of 2.744e-06 on 1 procs for 0 steps with 1054 atoms 182.2% 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 | | 2.744e-06 | | |100.00 Nlocal: 1054.00 ave 1054 max 1054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685.00 ave 5685 max 5685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88255.0 ave 88255 max 88255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176510.0 ave 176510 max 176510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176510 Ave neighs/atom = 167.46679 Neighbor list builds = 0 Dangerous builds = 0 1054 -4319.48992614827 eV 2.2295709816119 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02