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 = 3.9200812 3.9200812 3.9200812 Created orthogonal box = (0 -51.261714 0) to (24.165004 51.261714 5.543832) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0873692 6.2952982 5.543832 Created 452 atoms using lattice units in orthogonal box = (0 -51.261714 0) to (24.165004 51.261714 5.543832) create_atoms CPU = 0.001 seconds 452 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0873692 6.2952982 5.543832 Created 460 atoms using lattice units in orthogonal box = (0 -51.261714 0) to (24.165004 51.261714 5.543832) create_atoms CPU = 0.001 seconds 460 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 = 5 21 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 = 912 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 = 5 21 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) = 5.416 | 5.416 | 5.416 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5195.2674 0 -5195.2674 21131.14 58 0 -5248.3596 0 -5248.3596 13805.451 Loop time of 0.72525 on 1 procs for 58 steps with 912 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 = -5195.26737897914 -5248.35530488089 -5248.35963991391 Force two-norm initial, final = 70.019245 0.18923068 Force max component initial, final = 12.065112 0.024081921 Final line search alpha, max atom move = 1 0.024081921 Iterations, force evaluations = 58 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71246 | 0.71246 | 0.71246 | 0.0 | 98.24 Neigh | 0.0069825 | 0.0069825 | 0.0069825 | 0.0 | 0.96 Comm | 0.0036937 | 0.0036937 | 0.0036937 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002117 | | | 0.29 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7881 ave 7881 max 7881 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: 226716 ave 226716 max 226716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226716 Ave neighs/atom = 248.59211 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 = 5 21 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 : 58 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) = 5.416 | 5.416 | 5.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -5248.3596 0 -5248.3596 13805.451 13734.728 65 0 -5248.8622 0 -5248.8622 538.19556 13799.89 Loop time of 0.0530625 on 1 procs for 7 steps with 912 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 = -5248.35963991392 -5248.85913354583 -5248.8622271456 Force two-norm initial, final = 217.51248 10.472957 Force max component initial, final = 177.67463 9.5179155 Final line search alpha, max atom move = 7.2518906e-05 0.00069022882 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051863 | 0.051863 | 0.051863 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025573 | 0.00025573 | 0.00025573 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000944 | | | 1.78 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7883 ave 7883 max 7883 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: 226804 ave 226804 max 226804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226804 Ave neighs/atom = 248.6886 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 = 5 21 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) = 5.554 | 5.554 | 5.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5248.8622 0 -5248.8622 538.19556 Loop time of 1.102e-06 on 1 procs for 0 steps with 912 atoms 181.5% 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 | | 1.102e-06 | | |100.00 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 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: 226468 ave 226468 max 226468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226468 Ave neighs/atom = 248.32018 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 = 5 21 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) = 5.554 | 5.554 | 5.554 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 -5248.8622 -5248.8622 24.143752 103.14831 5.5412628 538.19556 538.19556 -2.7326902 1111.7716 505.54776 2.5160887 606.10768 Loop time of 7.71e-07 on 1 procs for 0 steps with 912 atoms 259.4% 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 | | 7.71e-07 | | |100.00 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113234 ave 113234 max 113234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226468 ave 226468 max 226468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226468 Ave neighs/atom = 248.32018 Neighbor list builds = 0 Dangerous builds = 0 912 -5248.8622271456 eV 2.51608874094915 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01