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 = 3.8903564 3.8903564 3.8903564 Created orthogonal box = (0 -41.90042 0) to (20.95021 41.90042 3.8903564) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0569473 5.0569473 3.8903564 Created 231 atoms using lattice units in orthogonal box = (0 -41.90042 0) to (20.95021 41.90042 3.8903564) create_atoms CPU = 0.000 seconds 231 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0569473 5.0569473 3.8903564 Created 233 atoms using lattice units in orthogonal box = (0 -41.90042 0) to (20.95021 41.90042 3.8903564) create_atoms CPU = 0.000 seconds 233 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 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 0 atoms, new total = 464 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 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) = 4.908 | 4.908 | 4.908 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1681.8246 0 -1681.8246 63313.776 57 0 -1803.6493 0 -1803.6493 13629.799 Loop time of 0.388294 on 1 procs for 57 steps with 464 atoms 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1681.82457200713 -1803.64775297371 -1803.64932053197 Force two-norm initial, final = 231.64573 0.1419226 Force max component initial, final = 53.762345 0.05079596 Final line search alpha, max atom move = 1 0.05079596 Iterations, force evaluations = 57 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38123 | 0.38123 | 0.38123 | 0.0 | 98.18 Neigh | 0.0030117 | 0.0030117 | 0.0030117 | 0.0 | 0.78 Comm | 0.0027763 | 0.0027763 | 0.0027763 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001273 | | | 0.33 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6170 ave 6170 max 6170 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: 117672 ave 117672 max 117672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117672 Ave neighs/atom = 253.60345 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 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) = 4.912 | 4.912 | 4.912 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -1803.6493 0 -1803.6493 13629.799 6830.0856 67 0 -1803.9873 0 -1803.9873 162.5595 6876.895 Loop time of 0.0429376 on 1 procs for 10 steps with 464 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 = -1803.64932053197 -1803.98677732387 -1803.98734657307 Force two-norm initial, final = 106.22806 1.7524607 Force max component initial, final = 85.27846 1.2108777 Final line search alpha, max atom move = 0.00022488386 0.00027230685 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041396 | 0.041396 | 0.041396 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047401 | 0.00047401 | 0.00047401 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001068 | | | 2.49 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6719 ave 6719 max 6719 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: 117124 ave 117124 max 117124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117124 Ave neighs/atom = 252.42241 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 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1803.9873 0 -1803.9873 162.5595 Loop time of 1.073e-06 on 1 procs for 0 steps with 464 atoms 186.4% 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 | | 1.073e-06 | | |100.00 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6693 ave 6693 max 6693 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: 116150 ave 116150 max 116150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116150 Ave neighs/atom = 250.32328 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 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) = 5.049 | 5.049 | 5.049 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 -1803.9873 -1803.9873 20.91856 84.560102 3.8877213 162.5595 162.5595 274.04333 284.66584 -71.030687 2.4978058 333.15728 Loop time of 8.31e-07 on 1 procs for 0 steps with 464 atoms 240.7% 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 | | 8.31e-07 | | |100.00 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6693 ave 6693 max 6693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58075 ave 58075 max 58075 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116150 ave 116150 max 116150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116150 Ave neighs/atom = 250.32328 Neighbor list builds = 0 Dangerous builds = 0 464 -1803.98734657307 eV 2.49780578670612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00