LAMMPS (23 Jun 2022) 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 = 4.0561649 4.0561649 4.0561649 Created orthogonal box = (0 -42.152903 0) to (29.806603 42.152903 5.7362835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6236896 5.4642651 5.7362835 Created 432 atoms using lattice units in orthogonal box = (0 -42.152903 0) to (29.806603 42.152903 5.7362835) create_atoms CPU = 0.000 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6236896 5.4642651 5.7362835 Created 440 atoms using lattice units in orthogonal box = (0 -42.152903 0) to (29.806603 42.152903 5.7362835) create_atoms CPU = 0.000 seconds 440 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 8 23 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 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 864 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_017524376569_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3054.2193 0 -3054.2193 71526.063 88 0 -3272.2709 0 -3272.2709 12133.858 Loop time of 0.676842 on 1 procs for 88 steps with 864 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 = -3054.21929486073 -3272.26777469051 -3272.27091147282 Force two-norm initial, final = 334.07052 0.13012133 Force max component initial, final = 53.574441 0.011282206 Final line search alpha, max atom move = 1 0.011282206 Iterations, force evaluations = 88 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66864 | 0.66864 | 0.66864 | 0.0 | 98.79 Neigh | 0.0031986 | 0.0031986 | 0.0031986 | 0.0 | 0.47 Comm | 0.0029581 | 0.0029581 | 0.0029581 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002043 | | | 0.30 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4864 ave 4864 max 4864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109472 ave 109472 max 109472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109472 Ave neighs/atom = 126.7037 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.955 | 4.955 | 4.955 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -3272.2709 0 -3272.2709 12133.858 14414.533 99 0 -3272.8734 0 -3272.8734 -70.726872 14513.628 Loop time of 0.0521279 on 1 procs for 11 steps with 864 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 = -3272.27091147282 -3272.87203159527 -3272.87342738676 Force two-norm initial, final = 194.96553 1.3618399 Force max component initial, final = 146.731 1.0063984 Final line search alpha, max atom move = 7.0191606e-05 7.0640719e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051001 | 0.051001 | 0.051001 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021834 | 0.00021834 | 0.00021834 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009087 | | | 1.74 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4879 ave 4879 max 4879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112336 ave 112336 max 112336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112336 Ave neighs/atom = 130.01852 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 5.15 | 5.15 | 5.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3272.8734 0 -3272.8734 -70.726872 Loop time of 6.82e-07 on 1 procs for 0 steps with 864 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4879 ave 4879 max 4879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106640 ave 106640 max 106640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106640 Ave neighs/atom = 123.42593 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 5.15 | 5.15 | 5.15 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 -3272.8734 -3272.8734 29.731574 85.184209 5.7305854 -70.726872 -70.726872 -87.343269 -13.850198 -110.98715 2.7340596 961.91217 Loop time of 4.81e-07 on 1 procs for 0 steps with 864 atoms 415.8% 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 | | 4.81e-07 | | |100.00 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4879 ave 4879 max 4879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53320 ave 53320 max 53320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106640 ave 106640 max 106640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106640 Ave neighs/atom = 123.42593 Neighbor list builds = 0 Dangerous builds = 0 864 -3272.87342738676 eV 2.73405961482645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00