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 -62.613639 0.0000000) to (25.561911 62.613639 8.8549058) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1348587 5.4265154 5.9032705 Created 1194 atoms using lattice units in orthogonal box = (0.0000000 -62.613639 0.0000000) to (25.561911 62.613639 8.8549058) create_atoms CPU = 0.002 seconds 1194 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1348587 5.4265154 5.9032705 Created 1202 atoms using lattice units in orthogonal box = (0.0000000 -62.613639 0.0000000) to (25.561911 62.613639 8.8549058) create_atoms CPU = 0.002 seconds 1202 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 = 7 31 3 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 = 2396 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 = 7 31 3 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) = 8.627 | 8.627 | 8.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8192.2223 0 -8192.2223 34027.311 100 0 -8462.1925 0 -8462.1925 594.01907 Loop time of 5.24192 on 1 procs for 100 steps with 2396 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8192.22231675684 -8462.18490840078 -8462.19248698242 Force two-norm initial, final = 373.63003 0.26789438 Force max component initial, final = 71.494667 0.026649632 Final line search alpha, max atom move = 1.0000000 0.026649632 Iterations, force evaluations = 100 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.141 | 5.141 | 5.141 | 0.0 | 98.08 Neigh | 0.046488 | 0.046488 | 0.046488 | 0.0 | 0.89 Comm | 0.026877 | 0.026877 | 0.026877 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02751 | | | 0.52 Nlocal: 2396.00 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10192.0 ave 10192 max 10192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236085.0 ave 236085 max 236085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236085 Ave neighs/atom = 98.532972 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 : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.628 | 8.628 | 8.628 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -8462.1925 0 -8462.1925 594.01907 28344.983 103 0 -8462.2931 0 -8462.2931 -249.29139 28361.787 Loop time of 0.140489 on 1 procs for 3 steps with 2396 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 = -8462.1924869824 -8462.28856819653 -8462.29305590719 Force two-norm initial, final = 68.777491 7.9699012 Force max component initial, final = 63.551652 6.0182001 Final line search alpha, max atom move = 7.2199632e-05 0.00043451183 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13795 | 0.13795 | 0.13795 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041224 | 0.00041224 | 0.00041224 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002128 | | | 1.51 Nlocal: 2396.00 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10171.0 ave 10171 max 10171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236050.0 ave 236050 max 236050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236050 Ave neighs/atom = 98.518364 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 = 7 31 3 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) = 8.259 | 8.259 | 8.259 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8462.2931 0 -8462.2931 -249.29139 Loop time of 2.281e-06 on 1 procs for 0 steps with 2396 atoms 175.4% 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 | | 2.281e-06 | | |100.00 Nlocal: 2396.00 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10182.0 ave 10182 max 10182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235944.0 ave 235944 max 235944 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 = 235944 Ave neighs/atom = 98.474124 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) = 8.259 | 8.259 | 8.259 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 -8462.2931 -8462.2931 25.530502 125.54878 8.8483383 -249.29139 -249.29139 -246.07663 -162.07748 -339.72005 2.362271 1034.1109 Loop time of 2.546e-06 on 1 procs for 0 steps with 2396 atoms 196.4% 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 | | 2.546e-06 | | |100.00 Nlocal: 2396.00 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10182.0 ave 10182 max 10182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235944.0 ave 235944 max 235944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471888.0 ave 471888 max 471888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471888 Ave neighs/atom = 196.94825 Neighbor list builds = 0 Dangerous builds = 0 2396 -8462.29305590719 eV 2.3622709783102 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06