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 -38.934743 0.0000000) to (19.467372 38.934743 3.6150001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6990207 4.6990207 3.6150001 Created 232 atoms using lattice units in orthogonal box = (0.0000000 -38.934743 0.0000000) to (19.467372 38.934743 3.6150001) create_atoms CPU = 0.001 seconds 232 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6990207 4.6990207 3.6150001 Created 234 atoms using lattice units in orthogonal box = (0.0000000 -38.934743 0.0000000) to (19.467372 38.934743 3.6150001) create_atoms CPU = 0.000 seconds 234 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 = 5 20 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 = 466 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 = 5 20 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) = 7.103 | 7.103 | 7.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1542.0948 0 -1542.0948 72114.749 32 0 -1640.456 0 -1640.456 15158.208 Loop time of 0.333738 on 1 procs for 32 steps with 466 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 = -1542.09483594484 -1640.45440705701 -1640.45597674483 Force two-norm initial, final = 239.80893 0.14362570 Force max component initial, final = 80.982581 0.039346270 Final line search alpha, max atom move = 1.0000000 0.039346270 Iterations, force evaluations = 32 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32936 | 0.32936 | 0.32936 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002603 | 0.002603 | 0.002603 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001779 | | | 0.53 Nlocal: 466.000 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5205.00 ave 5205 max 5205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46582.0 ave 46582 max 46582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46582 Ave neighs/atom = 99.961373 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.103 | 7.103 | 7.103 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -1640.456 0 -1640.456 15158.208 5480.0301 45 0 -1640.9284 0 -1640.9284 -21.922818 5539.0204 Loop time of 0.0963694 on 1 procs for 13 steps with 466 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 = -1640.45597674483 -1640.92746051392 -1640.92837425792 Force two-norm initial, final = 96.907831 0.81840762 Force max component initial, final = 80.124452 0.47972441 Final line search alpha, max atom move = 0.00075285459 0.00036116273 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090164 | 0.090164 | 0.090164 | 0.0 | 93.56 Neigh | 0.0023048 | 0.0023048 | 0.0023048 | 0.0 | 2.39 Comm | 0.00081273 | 0.00081273 | 0.00081273 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003088 | | | 3.20 Nlocal: 466.000 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173.00 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45856.0 ave 45856 max 45856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45856 Ave neighs/atom = 98.403433 Neighbor list builds = 1 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 = 5 20 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) = 6.734 | 6.734 | 6.734 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1640.9284 0 -1640.9284 -21.922818 Loop time of 2.141e-06 on 1 procs for 0 steps with 466 atoms 140.1% 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 | | 2.141e-06 | | |100.00 Nlocal: 466.000 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173.00 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45862.0 ave 45862 max 45862 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 = 45862 Ave neighs/atom = 98.416309 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) = 6.734 | 6.734 | 6.734 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 -1640.9284 -1640.9284 19.424943 78.856305 3.6160697 -21.922818 -21.922818 138.45915 -122.75281 -81.474794 2.2889948 288.97222 Loop time of 2.365e-06 on 1 procs for 0 steps with 466 atoms 169.1% 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 | | 2.365e-06 | | |100.00 Nlocal: 466.000 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5173.00 ave 5173 max 5173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45862.0 ave 45862 max 45862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91724.0 ave 91724 max 91724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91724 Ave neighs/atom = 196.83262 Neighbor list builds = 0 Dangerous builds = 0 466 -1640.92837425792 eV 2.28899475230721 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00