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 = 4.2107003 4.2107003 4.2107003 Created orthogonal box = (0.0000000 -68.932135 0.0000000) to (48.742380 68.932135 5.9548295) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.2749821 6.6874459 5.9548295 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -68.932135 0.0000000) to (48.742380 68.932135 5.9548295) create_atoms CPU = 0.002 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.2749821 6.6874459 5.9548295 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -68.932135 0.0000000) to (48.742380 68.932135 5.9548295) create_atoms CPU = 0.002 seconds 1080 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 ghost atom cutoff = 9 binsize = 4.5, bins = 11 31 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 2144 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_878712978062_003#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 ghost atom cutoff = 9 binsize = 4.5, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.044 | 6.044 | 6.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7818.5296 0 -7818.5296 19161.566 262 0 -7996.1474 0 -7996.1474 -761.69935 Loop time of 18.4049 on 1 procs for 262 steps with 2144 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7818.52956917102 -7996.14130913117 -7996.14742271815 Force two-norm initial, final = 260.80457 0.13439427 Force max component initial, final = 41.909971 0.010104599 Final line search alpha, max atom move = 1.0000000 0.010104599 Iterations, force evaluations = 262 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.054 | 18.054 | 18.054 | 0.0 | 98.10 Neigh | 0.19366 | 0.19366 | 0.19366 | 0.0 | 1.05 Comm | 0.089177 | 0.089177 | 0.089177 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06768 | | | 0.37 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11088.0 ave 11088 max 11088 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: 345712.0 ave 345712 max 345712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345712 Ave neighs/atom = 161.24627 Neighbor list builds = 8 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 ghost atom cutoff = 9 binsize = 4.5, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.044 | 6.044 | 6.044 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262 0 -7996.1474 0 -7996.1474 -761.69935 40015.457 269 0 -7996.3895 0 -7996.3895 10.224582 39957.435 Loop time of 0.213392 on 1 procs for 7 steps with 2144 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 = -7996.14742271814 -7996.38315404969 -7996.38946041461 Force two-norm initial, final = 61.284951 1.8757858 Force max component initial, final = 50.747496 1.7287609 Final line search alpha, max atom move = 0.00014730175 0.00025464952 Iterations, force evaluations = 7 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20891 | 0.20891 | 0.20891 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068793 | 0.00068793 | 0.00068793 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003797 | | | 1.78 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11112.0 ave 11112 max 11112 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: 346928.0 ave 346928 max 346928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346928 Ave neighs/atom = 161.81343 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 ghost atom cutoff = 9 binsize = 4.5, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.182 | 6.182 | 6.182 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7996.3895 0 -7996.3895 10.224582 Loop time of 2.005e-06 on 1 procs for 0 steps with 2144 atoms 149.6% 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 | | 2.005e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11112.0 ave 11112 max 11112 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: 347872.0 ave 347872 max 347872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347872 Ave neighs/atom = 162.25373 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 ghost atom cutoff = 9 binsize = 4.5, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.182 | 6.182 | 6.182 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 -7996.3895 -7996.3895 48.655324 137.05848 5.9918556 10.224582 10.224582 -18.61557 -20.459959 69.749277 2.7763448 8754.6315 Loop time of 2.75e-06 on 1 procs for 0 steps with 2144 atoms 218.2% 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 | | 2.75e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11112.0 ave 11112 max 11112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173936.0 ave 173936 max 173936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347872.0 ave 347872 max 347872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347872 Ave neighs/atom = 162.25373 Neighbor list builds = 0 Dangerous builds = 0 2144 -7996.38946041461 eV 2.77634477457677 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19