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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -58.891005 0.0000000) to (29.445502 58.891005 4.0446508) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0001796 5.0001796 4.0446508 Created 424 atoms using lattice units in orthogonal box = (0.0000000 -58.891005 0.0000000) to (29.445502 58.891005 4.0446508) create_atoms CPU = 0.001 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0001796 5.0001796 4.0446508 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -58.891005 0.0000000) to (29.445502 58.891005 4.0446508) create_atoms CPU = 0.001 seconds 426 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 = 8 30 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 2 atoms, new total = 848 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_793141037706_001#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 = 8 30 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) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2771.3256 0 -2771.3256 15574.938 79 0 -2840.3175 0 -2840.3175 3958.2574 Loop time of 10.9559 on 1 procs for 79 steps with 848 atoms 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2771.32559389147 -2840.31522038049 -2840.31754383469 Force two-norm initial, final = 132.92989 0.10279463 Force max component initial, final = 44.430606 0.010826099 Final line search alpha, max atom move = 1.0000000 0.010826099 Iterations, force evaluations = 79 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 99.74 Neigh | 0.0069234 | 0.0069234 | 0.0069234 | 0.0 | 0.06 Comm | 0.011913 | 0.011913 | 0.011913 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009526 | | | 0.09 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6582.00 ave 6582 max 6582 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: 112792.0 ave 112792 max 112792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112792 Ave neighs/atom = 133.00943 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 30 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -2840.3175 0 -2840.3175 3958.2574 14027.457 89 0 -2840.5971 0 -2840.5971 -28.63051 14097.214 Loop time of 0.826035 on 1 procs for 10 steps with 848 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 = -2840.31754383468 -2840.59712723395 -2840.59713729221 Force two-norm initial, final = 74.001731 0.51276534 Force max component initial, final = 69.773239 0.27626085 Final line search alpha, max atom move = 0.0061489023 0.0016987010 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81515 | 0.81515 | 0.81515 | 0.0 | 98.68 Neigh | 0.0067326 | 0.0067326 | 0.0067326 | 0.0 | 0.82 Comm | 0.00078848 | 0.00078848 | 0.00078848 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003361 | | | 0.41 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6577.00 ave 6577 max 6577 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: 112704.0 ave 112704 max 112704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112704 Ave neighs/atom = 132.90566 Neighbor list builds = 1 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 = 8 30 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) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2840.5971 0 -2840.5971 -28.63051 Loop time of 2.1e-06 on 1 procs for 0 steps with 848 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6577.00 ave 6577 max 6577 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: 112704.0 ave 112704 max 112704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112704 Ave neighs/atom = 132.90566 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 = 8 30 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) = 5.099 | 5.099 | 5.099 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 -2840.5971 -2840.5971 29.41174 118.84493 4.0330341 -28.63051 -28.63051 -27.453194 -27.130917 -31.30742 2.5988819 451.34612 Loop time of 2.131e-06 on 1 procs for 0 steps with 848 atoms 187.7% 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 | | 2.131e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6577.00 ave 6577 max 6577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56352.0 ave 56352 max 56352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112704.0 ave 112704 max 112704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112704 Ave neighs/atom = 132.90566 Neighbor list builds = 0 Dangerous builds = 0 848 -2840.59713729221 eV 2.59888191605687 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12