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 -72.480527 0.0000000) to (41.846652 72.480527 6.2613639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6211921 5.7695942 6.2613639 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -72.480527 0.0000000) to (41.846652 72.480527 6.2613639) create_atoms CPU = 0.010 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6211921 5.7695942 6.2613639 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -72.480527 0.0000000) to (41.846652 72.480527 6.2613639) create_atoms CPU = 0.010 seconds 1610 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 = 11 36 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 4 atoms, new total = 3214 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 = 11 36 2 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) = 15.66 | 15.66 | 15.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10747.848 0 -10747.848 51847.689 120 0 -11347.992 0 -11347.992 3351.1197 Loop time of 18.5558 on 1 procs for 120 steps with 3214 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 = -10747.8476674062 -11347.9820931258 -11347.992394562 Force two-norm initial, final = 1024.4787 0.33868012 Force max component initial, final = 389.81556 0.047338839 Final line search alpha, max atom move = 1.0000000 0.047338839 Iterations, force evaluations = 120 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.265 | 18.265 | 18.265 | 0.0 | 98.43 Neigh | 0.13292 | 0.13292 | 0.13292 | 0.0 | 0.72 Comm | 0.085552 | 0.085552 | 0.085552 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07243 | | | 0.39 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14970.0 ave 14970 max 14970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318198.0 ave 318198 max 318198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318198 Ave neighs/atom = 99.003734 Neighbor list builds = 4 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.66 | 15.66 | 15.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -11347.992 0 -11347.992 3351.1197 37982.278 124 0 -11348.215 0 -11348.215 -18.354175 38074.334 Loop time of 0.574507 on 1 procs for 4 steps with 3214 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 = -11347.992394562 -11348.2125878854 -11348.2151332214 Force two-norm initial, final = 165.78191 3.4541127 Force max component initial, final = 146.36871 3.1059010 Final line search alpha, max atom move = 4.5320017e-05 0.00014075949 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5642 | 0.5642 | 0.5642 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007869 | | | 1.37 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14984.0 ave 14984 max 14984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318512.0 ave 318512 max 318512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318512 Ave neighs/atom = 99.101431 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 = 11 36 2 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) = 14.54 | 14.54 | 14.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11348.215 0 -11348.215 -18.354175 Loop time of 6.254e-06 on 1 procs for 0 steps with 3214 atoms 191.9% 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 | | 6.254e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14984.0 ave 14984 max 14984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318344.0 ave 318344 max 318344 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 = 318344 Ave neighs/atom = 99.049160 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) = 14.54 | 14.54 | 14.54 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 -11348.215 -11348.215 41.868644 145.38168 6.2550923 -18.354175 -18.354175 -130.7657 16.431662 59.271511 2.2952683 1106.3223 Loop time of 7.207e-06 on 1 procs for 0 steps with 3214 atoms 277.5% 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 | | 7.207e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14984.0 ave 14984 max 14984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318344.0 ave 318344 max 318344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636688.0 ave 636688 max 636688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636688 Ave neighs/atom = 198.09832 Neighbor list builds = 0 Dangerous builds = 0 3214 -11348.2151332214 eV 2.29526831581321 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20