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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0 -41.791307 0) to (14.775458 41.791307 4.4549683) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3728939 4.7490122 4.4549683 Created 176 atoms using lattice units in orthogonal box = (0 -41.791307 0) to (14.775458 41.791307 4.4549683) create_atoms CPU = 0.000 seconds 176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3728939 4.7490122 4.4549683 Created 178 atoms using lattice units in orthogonal box = (0 -41.791307 0) to (14.775458 41.791307 4.4549683) create_atoms CPU = 0.000 seconds 178 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 = 4 18 1 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 2 atoms, new total = 352 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 = 4 18 1 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) = 4.496 | 4.496 | 4.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2280.3824 0 -2280.3824 56793.655 57 0 -2382.424 0 -2382.424 15620.837 Loop time of 0.283114 on 1 procs for 57 steps with 352 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2280.3823896442 -2382.42251820193 -2382.4240212103 Force two-norm initial, final = 235.3576 0.15803553 Force max component initial, final = 79.21319 0.038050576 Final line search alpha, max atom move = 1 0.038050576 Iterations, force evaluations = 57 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27838 | 0.27838 | 0.27838 | 0.0 | 98.33 Neigh | 0.0020082 | 0.0020082 | 0.0020082 | 0.0 | 0.71 Comm | 0.0019799 | 0.0019799 | 0.0019799 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007502 | | | 0.26 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5172 ave 5172 max 5172 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: 90352 ave 90352 max 90352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90352 Ave neighs/atom = 256.68182 Neighbor list builds = 1 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 = 4 18 1 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 : 57 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) = 4.495 | 4.495 | 4.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -2382.424 0 -2382.424 15620.837 5501.7585 67 0 -2382.9599 0 -2382.9599 -69.638704 5534.9144 Loop time of 0.0689533 on 1 procs for 10 steps with 352 atoms 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2382.4240212103 -2382.95872702867 -2382.95986848723 Force two-norm initial, final = 123.50467 0.62523507 Force max component initial, final = 118.41142 0.26346838 Final line search alpha, max atom move = 0.00027356097 7.2074666e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067714 | 0.067714 | 0.067714 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023959 | 0.00023959 | 0.00023959 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009993 | | | 1.45 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5172 ave 5172 max 5172 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: 90376 ave 90376 max 90376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90376 Ave neighs/atom = 256.75 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 = 4 18 1 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) = 4.633 | 4.633 | 4.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2382.9599 0 -2382.9599 -69.638704 Loop time of 7.42e-07 on 1 procs for 0 steps with 352 atoms 134.8% 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 | | 7.42e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5172 ave 5172 max 5172 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: 90104 ave 90104 max 90104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90104 Ave neighs/atom = 255.97727 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 = 4 18 1 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) = 4.633 | 4.633 | 4.633 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 -2382.9599 -2382.9599 14.772178 84.370469 4.4409503 -69.638704 -69.638704 -65.828148 -76.984353 -66.103611 2.4858852 346.86267 Loop time of 5.61e-07 on 1 procs for 0 steps with 352 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5172 ave 5172 max 5172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45052 ave 45052 max 45052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90104 ave 90104 max 90104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90104 Ave neighs/atom = 255.97727 Neighbor list builds = 0 Dangerous builds = 0 352 -2382.95986848723 eV 2.48588524876554 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00