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 = 4.0500004 4.0500004 4.0500004 Created orthogonal box = (0.0000000 -81.206306 0.0000000) to (46.882144 81.206306 7.0148065) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2976015 6.4638611 7.0148065 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -81.206306 0.0000000) to (46.882144 81.206306 7.0148065) create_atoms CPU = 0.003 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2976015 6.4638611 7.0148065 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -81.206306 0.0000000) to (46.882144 81.206306 7.0148065) create_atoms CPU = 0.003 seconds 1610 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 13 42 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 13 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.631 | 6.631 | 6.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10662.419 0 -10662.419 2186.8836 35 0 -10703.6 0 -10703.6 -1732.0271 Loop time of 2.4103 on 1 procs for 35 steps with 3192 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10662.4185036232 -10703.5901749196 -10703.6004798414 Force two-norm initial, final = 34.779562 0.29081440 Force max component initial, final = 6.1264306 0.051452903 Final line search alpha, max atom move = 0.69809345 0.035918934 Iterations, force evaluations = 35 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3317 | 2.3317 | 2.3317 | 0.0 | 96.74 Neigh | 0.046145 | 0.046145 | 0.046145 | 0.0 | 1.91 Comm | 0.014193 | 0.014193 | 0.014193 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01824 | | | 0.76 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10765.0 ave 10765 max 10765 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: 422208.0 ave 422208 max 422208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422208 Ave neighs/atom = 132.27068 Neighbor list builds = 1 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 13 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.631 | 6.631 | 6.631 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -10703.6 0 -10703.6 -1732.0271 53412.5 38 0 -10703.723 0 -10703.723 290.01633 53277.508 Loop time of 0.236214 on 1 procs for 3 steps with 3192 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10703.6004798414 -10703.7175184937 -10703.72264902 Force two-norm initial, final = 113.46930 0.39171318 Force max component initial, final = 100.42703 0.20602493 Final line search alpha, max atom move = 6.7337517e-05 1.3873208e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22989 | 0.22989 | 0.22989 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097301 | 0.00097301 | 0.00097301 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005355 | | | 2.27 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10756.0 ave 10756 max 10756 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: 422220.0 ave 422220 max 422220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422220 Ave neighs/atom = 132.27444 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 13 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.769 | 6.769 | 6.769 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10703.723 0 -10703.723 290.01633 Loop time of 3.443e-06 on 1 procs for 0 steps with 3192 atoms 145.2% 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 | | 3.443e-06 | | |100.00 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10756.0 ave 10756 max 10756 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: 422296.0 ave 422296 max 422296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422296 Ave neighs/atom = 132.29825 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 13 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.769 | 6.769 | 6.769 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 -10703.723 -10703.723 46.872229 162.41261 6.9985577 290.01633 290.01633 3.0472694 860.82043 6.1812896 2.6364301 1619.4093 Loop time of 3.616e-06 on 1 procs for 0 steps with 3192 atoms 193.6% 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 | | 3.616e-06 | | |100.00 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10756.0 ave 10756 max 10756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211148.0 ave 211148 max 211148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422296.0 ave 422296 max 422296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422296 Ave neighs/atom = 132.29825 Neighbor list builds = 0 Dangerous builds = 0 3192 -10703.72264902 eV 2.63643011176583 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03