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 -44.715082 0.0000000) to (21.078892 44.715082 5.1123822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1996741 6.1373642 5.1123822 Created 408 atoms using lattice units in orthogonal box = (0.0000000 -44.715082 0.0000000) to (21.078892 44.715082 5.1123822) create_atoms CPU = 0.004 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1996741 6.1373642 5.1123822 Created 412 atoms using lattice units in orthogonal box = (0.0000000 -44.715082 0.0000000) to (21.078892 44.715082 5.1123822) create_atoms CPU = 0.003 seconds 412 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 = 6 22 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 = 816 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 = 6 22 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) = 7.270 | 7.270 | 7.270 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2783.6765 0 -2783.6765 39886.192 79 0 -2880.096 0 -2880.096 3785.346 Loop time of 3.37757 on 1 procs for 79 steps with 816 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2783.6765041971 -2880.09386507632 -2880.09598905868 Force two-norm initial, final = 170.89490 0.13834116 Force max component initial, final = 37.117877 0.018724379 Final line search alpha, max atom move = 1.0000000 0.018724379 Iterations, force evaluations = 79 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3253 | 3.3253 | 3.3253 | 0.0 | 98.45 Neigh | 0.011016 | 0.011016 | 0.011016 | 0.0 | 0.33 Comm | 0.023661 | 0.023661 | 0.023661 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01758 | | | 0.52 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6491.00 ave 6491 max 6491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80340.0 ave 80340 max 80340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80340 Ave neighs/atom = 98.455882 Neighbor list builds = 1 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.270 | 7.270 | 7.270 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -2880.096 0 -2880.096 3785.346 9637.2943 81 0 -2880.1279 0 -2880.1279 -159.27981 9664.6512 Loop time of 0.0857185 on 1 procs for 2 steps with 816 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2880.09598905868 -2880.12748142068 -2880.12792760368 Force two-norm initial, final = 39.676539 1.9379688 Force max component initial, final = 26.243272 1.6340582 Final line search alpha, max atom move = 0.00030619735 0.00050034428 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083569 | 0.083569 | 0.083569 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052687 | 0.00052687 | 0.00052687 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001622 | | | 1.89 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6473.00 ave 6473 max 6473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80344.0 ave 80344 max 80344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80344 Ave neighs/atom = 98.460784 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 = 6 22 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) = 6.901 | 6.901 | 6.901 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2880.1279 0 -2880.1279 -159.27981 Loop time of 6.405e-06 on 1 procs for 0 steps with 816 atoms 171.7% 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 | | 6.405e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6464.00 ave 6464 max 6464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80260.0 ave 80260 max 80260 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 = 80260 Ave neighs/atom = 98.357843 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) = 6.901 | 6.901 | 6.901 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 -2880.1279 -2880.1279 21.105394 89.506799 5.1160727 -159.27981 -159.27981 -40.250167 -166.50451 -271.08474 2.3870977 621.49618 Loop time of 6.967e-06 on 1 procs for 0 steps with 816 atoms 258.4% 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 | | 6.967e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6464.00 ave 6464 max 6464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80260.0 ave 80260 max 80260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160520.0 ave 160520 max 160520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160520 Ave neighs/atom = 196.71569 Neighbor list builds = 0 Dangerous builds = 0 816 -2880.12792760368 eV 2.38709773187949 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04