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 -69.159025 0.0000000) to (39.928982 69.159025 6.2613639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8911612 5.2908544 6.2613639 Created 1464 atoms using lattice units in orthogonal box = (0.0000000 -69.159025 0.0000000) to (39.928982 69.159025 6.2613639) create_atoms CPU = 0.009 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8911612 5.2908544 6.2613639 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -69.159025 0.0000000) to (39.928982 69.159025 6.2613639) create_atoms CPU = 0.009 seconds 1466 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 = 10 34 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 6 atoms, new total = 2924 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 = 10 34 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) = 8.782 | 8.782 | 8.782 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9918.7214 0 -9918.7214 39181.792 92 0 -10323.984 0 -10323.984 1966.1523 Loop time of 13.2805 on 1 procs for 92 steps with 2924 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 = -9918.72140652764 -10323.9739140029 -10323.9840771 Force two-norm initial, final = 717.18196 0.34193864 Force max component initial, final = 159.20864 0.059049569 Final line search alpha, max atom move = 1.0000000 0.059049569 Iterations, force evaluations = 92 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.082 | 13.082 | 13.082 | 0.0 | 98.50 Neigh | 0.089575 | 0.089575 | 0.089575 | 0.0 | 0.67 Comm | 0.057693 | 0.057693 | 0.057693 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0516 | | | 0.39 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12486.0 ave 12486 max 12486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289098.0 ave 289098 max 289098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289098 Ave neighs/atom = 98.870725 Neighbor list builds = 3 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.783 | 8.783 | 8.783 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -10323.984 0 -10323.984 1966.1523 34580.88 94 0 -10324.02 0 -10324.02 -0.55928583 34629.903 Loop time of 0.379551 on 1 procs for 2 steps with 2924 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 = -10323.9840771001 -10324.0170611647 -10324.0200707087 Force two-norm initial, final = 75.539568 0.54155756 Force max component initial, final = 55.515996 0.33044478 Final line search alpha, max atom move = 0.00011079179 3.6610570e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37362 | 0.37362 | 0.37362 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001418 | 0.001418 | 0.001418 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00451 | | | 1.19 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12590.0 ave 12590 max 12590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289250.0 ave 289250 max 289250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289250 Ave neighs/atom = 98.922709 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 = 10 34 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) = 8.415 | 8.415 | 8.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10324.02 0 -10324.02 -0.55928583 Loop time of 6.836e-06 on 1 procs for 0 steps with 2924 atoms 175.5% 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 | | 6.836e-06 | | |100.00 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12590.0 ave 12590 max 12590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289104.0 ave 289104 max 289104 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 = 289104 Ave neighs/atom = 98.872777 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) = 8.415 | 8.415 | 8.415 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 -10324.02 -10324.02 39.929837 138.45431 6.2639352 -0.55928583 -0.55928583 -8.790483 -8.1819101 15.294536 2.3335125 948.60741 Loop time of 7.177e-06 on 1 procs for 0 steps with 2924 atoms 264.7% 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 | | 7.177e-06 | | |100.00 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12590.0 ave 12590 max 12590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289104.0 ave 289104 max 289104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578208.0 ave 578208 max 578208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578208 Ave neighs/atom = 197.74555 Neighbor list builds = 0 Dangerous builds = 0 2924 -10324.0200707087 eV 2.33351246004066 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15