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 = 2.8169555 2.8169555 2.8169555 Created orthogonal box = (0.0000000 -34.037403 0.0000000) to (41.687135 34.037403 6.9001037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9973965 4.1963922 4.6000691 Created 872 atoms using lattice units in orthogonal box = (0.0000000 -34.037403 0.0000000) to (41.687135 34.037403 6.9001037) create_atoms CPU = 0.001 seconds 872 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9973965 4.1963922 4.6000691 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -34.037403 0.0000000) to (41.687135 34.037403 6.9001037) create_atoms CPU = 0.001 seconds 878 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 18 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1750 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_922363340570_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.958 | 5.958 | 5.958 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5877.4764 0 -5877.4764 142123.76 238 0 -6986.9864 0 -6986.9864 70960.949 Loop time of 7.68251 on 1 procs for 238 steps with 1750 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 = -5877.47636295732 -6986.98018423774 -6986.98644266312 Force two-norm initial, final = 1590.1330 0.33234816 Force max component initial, final = 344.14101 0.059993876 Final line search alpha, max atom move = 0.72944512 0.043762240 Iterations, force evaluations = 238 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5361 | 7.5361 | 7.5361 | 0.0 | 98.09 Neigh | 0.063675 | 0.063675 | 0.063675 | 0.0 | 0.83 Comm | 0.04259 | 0.04259 | 0.04259 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04016 | | | 0.52 Nlocal: 1750.00 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205.00 ave 8205 max 8205 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: 315476.0 ave 315476 max 315476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315476 Ave neighs/atom = 180.27200 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.958 | 5.958 | 5.958 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -6986.9864 0 -6986.9864 70960.949 19581.415 275 0 -7005.9334 0 -7005.9334 2383.0869 20237.988 Loop time of 0.652434 on 1 procs for 37 steps with 1750 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 = -6986.98644266315 -7005.92683436096 -7005.9333776176 Force two-norm initial, final = 1539.5330 53.401934 Force max component initial, final = 1016.4419 39.366114 Final line search alpha, max atom move = 3.3236409e-05 0.0013083882 Iterations, force evaluations = 37 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63328 | 0.63328 | 0.63328 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027637 | 0.0027637 | 0.0027637 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01639 | | | 2.51 Nlocal: 1750.00 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205.00 ave 8205 max 8205 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: 315560.0 ave 315560 max 315560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315560 Ave neighs/atom = 180.32000 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.095 | 6.095 | 6.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7005.9334 0 -7005.9334 2383.0869 Loop time of 2.266e-06 on 1 procs for 0 steps with 1750 atoms 176.5% 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 | | 2.266e-06 | | |100.00 Nlocal: 1750.00 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8055.00 ave 8055 max 8055 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: 309228.0 ave 309228 max 309228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309228 Ave neighs/atom = 176.70171 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.095 | 6.095 | 6.095 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 -7005.9334 -7005.9334 42.122883 67.582385 7.1091181 2383.0869 2383.0869 3149.0649 1930.1949 2070.001 2.2752072 7081.887 Loop time of 2.723e-06 on 1 procs for 0 steps with 1750 atoms 220.3% 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 | | 2.723e-06 | | |100.00 Nlocal: 1750.00 ave 1750 max 1750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8055.00 ave 8055 max 8055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154614.0 ave 154614 max 154614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309228.0 ave 309228 max 309228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309228 Ave neighs/atom = 176.70171 Neighbor list builds = 0 Dangerous builds = 0 1750 -7005.93337761758 eV 2.27520716013073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08