LAMMPS (2 Aug 2023 - Update 1) 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 = 4.9493557 4.9493557 4.9493557 Created orthogonal box = (0 -72.740376 0) to (25.717607 72.740376 6.999446) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6675277 8.082264 6.999446 Created 432 atoms using lattice units in orthogonal box = (0 -72.740376 0) to (25.717607 72.740376 6.999446) create_atoms CPU = 0.001 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6675277 8.082264 6.999446 Created 434 atoms using lattice units in orthogonal box = (0 -72.740376 0) to (25.717607 72.740376 6.999446) create_atoms CPU = 0.001 seconds 434 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 866 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1692.0846 0 -1692.0846 10062.01 93 0 -1744.3031 0 -1744.3031 3060.1183 Loop time of 0.719262 on 1 procs for 93 steps with 866 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 = -1692.08464258841 -1744.30157998366 -1744.30311344362 Force two-norm initial, final = 52.392869 0.067068664 Force max component initial, final = 15.920732 0.011049107 Final line search alpha, max atom move = 1 0.011049107 Iterations, force evaluations = 93 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68866 | 0.68866 | 0.68866 | 0.0 | 95.75 Neigh | 0.02165 | 0.02165 | 0.02165 | 0.0 | 3.01 Comm | 0.0053342 | 0.0053342 | 0.0053342 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003619 | | | 0.50 Nlocal: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 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: 115892 ave 115892 max 115892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115892 Ave neighs/atom = 133.82448 Neighbor list builds = 5 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 4.985 | 4.985 | 4.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -1744.3031 0 -1744.3031 3060.1183 26187.845 100 0 -1744.544 0 -1744.544 -94.266651 26371.41 Loop time of 0.043702 on 1 procs for 7 steps with 866 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 = -1744.30311344362 -1744.54324677108 -1744.5439658636 Force two-norm initial, final = 90.792987 2.9590071 Force max component initial, final = 70.787789 2.2831392 Final line search alpha, max atom move = 0.00031256226 0.00071362313 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037641 | 0.037641 | 0.037641 | 0.0 | 86.13 Neigh | 0.0045732 | 0.0045732 | 0.0045732 | 0.0 | 10.46 Comm | 0.00036176 | 0.00036176 | 0.00036176 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001126 | | | 2.58 Nlocal: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 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: 115652 ave 115652 max 115652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115652 Ave neighs/atom = 133.54734 Neighbor list builds = 1 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.123 | 5.123 | 5.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1744.544 0 -1744.544 -94.266651 Loop time of 1.412e-06 on 1 procs for 0 steps with 866 atoms 212.5% 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 | | 1.412e-06 | | |100.00 Nlocal: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 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: 115664 ave 115664 max 115664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115664 Ave neighs/atom = 133.5612 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.123 | 5.123 | 5.123 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 -1744.544 -1744.544 25.753917 146.41951 6.9934443 -94.266651 -94.266651 -138.90636 -35.37155 -108.52204 3.1978134 870.53452 Loop time of 8.81e-07 on 1 procs for 0 steps with 866 atoms 227.0% 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 | | 8.81e-07 | | |100.00 Nlocal: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57832 ave 57832 max 57832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115664 ave 115664 max 115664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115664 Ave neighs/atom = 133.5612 Neighbor list builds = 0 Dangerous builds = 0 866 -1744.5439658636 eV 3.19781337270858 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01