LAMMPS (30 Jul 2021) 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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0.0000000 -68.207686 0.0000000) to (34.103843 68.207686 3.6150001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9814602 4.9814602 3.6150001 Created 712 atoms using lattice units in orthogonal box = (0.0000000 -68.207686 0.0000000) to (34.103843 68.207686 3.6150001) create_atoms CPU = 0.001 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9814602 4.9814602 3.6150001 Created 714 atoms using lattice units in orthogonal box = (0.0000000 -68.207686 0.0000000) to (34.103843 68.207686 3.6150001) create_atoms CPU = 0.001 seconds 714 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 34 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 0 atoms, new total = 1426 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/SM_399364650444_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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.883 | 7.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4867.7612 0 -4867.7612 40638.708 64 0 -5034.7427 0 -5034.7427 6152.0166 Loop time of 2.13072 on 1 procs for 64 steps with 1426 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 = -4867.76121399019 -5034.73816434377 -5034.74268768298 Force two-norm initial, final = 206.46226 0.20535670 Force max component initial, final = 42.049045 0.049733731 Final line search alpha, max atom move = 1.0000000 0.049733731 Iterations, force evaluations = 64 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1041 | 2.1041 | 2.1041 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015828 | 0.015828 | 0.015828 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01075 | | | 0.50 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11543.0 ave 11543 max 11543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142374.0 ave 142374 max 142374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142374 Ave neighs/atom = 99.841515 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.883 | 7.883 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -5034.7427 0 -5034.7427 6152.0166 16818.023 69 0 -5035.01 0 -5035.01 198.06963 16889.698 Loop time of 0.124177 on 1 procs for 5 steps with 1426 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5034.74268768297 -5035.00513127929 -5035.00999728858 Force two-norm initial, final = 126.76014 3.8340758 Force max component initial, final = 108.27578 2.8152800 Final line search alpha, max atom move = 0.00011989736 0.00033754465 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12062 | 0.12062 | 0.12062 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064013 | 0.00064013 | 0.00064013 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002913 | | | 2.35 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11548.0 ave 11548 max 11548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141354.0 ave 141354 max 141354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141354 Ave neighs/atom = 99.126227 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.150959 ghost atom cutoff = 8.150959 binsize = 4.0754795, bins = 9 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy 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) = 7.515 | 7.515 | 7.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5035.01 0 -5035.01 198.06963 Loop time of 2.064e-06 on 1 procs for 0 steps with 1426 atoms 193.8% 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 | | 2.064e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11532.0 ave 11532 max 11532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141224.0 ave 141224 max 141224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141224 Ave neighs/atom = 99.035063 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.515 | 7.515 | 7.515 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 -5035.01 -5035.01 34.057005 137.03656 3.6189199 198.06963 198.06963 222.63413 268.27686 103.29789 2.2899035 404.92337 Loop time of 2.328e-06 on 1 procs for 0 steps with 1426 atoms 214.8% 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 | | 2.328e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11532.0 ave 11532 max 11532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141224.0 ave 141224 max 141224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282448.0 ave 282448 max 282448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282448 Ave neighs/atom = 198.07013 Neighbor list builds = 0 Dangerous builds = 0 1426 -5035.00999728858 eV 2.28990348759995 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02