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_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0499946 4.0499946 4.0499946 Created orthogonal box = (0.0000000 -49.270311 0.0000000) to (24.635155 49.270311 4.0499946) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6607051 4.6607051 4.0499946 Created 296 atoms using lattice units in orthogonal box = (0.0000000 -49.270311 0.0000000) to (24.635155 49.270311 4.0499946) create_atoms CPU = 0.001 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6607051 4.6607051 4.0499946 Created 298 atoms using lattice units in orthogonal box = (0.0000000 -49.270311 0.0000000) to (24.635155 49.270311 4.0499946) create_atoms CPU = 0.000 seconds 298 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXB3Kgaa/AlCu.adp with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 6 24 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 2 atoms, new total = 592 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_667696763561_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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 6 24 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) = 7.140 | 7.140 | 7.140 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1950.6198 0 -1950.6198 4962.5476 61 0 -1983.0453 0 -1983.0453 3013.4604 Loop time of 0.525256 on 1 procs for 61 steps with 592 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 = -1950.61976086361 -1983.04357127204 -1983.04528273797 Force two-norm initial, final = 41.972629 0.10032132 Force max component initial, final = 14.247686 0.020354241 Final line search alpha, max atom move = 1.0000000 0.020354241 Iterations, force evaluations = 61 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51435 | 0.51435 | 0.51435 | 0.0 | 97.92 Neigh | 0.0023827 | 0.0023827 | 0.0023827 | 0.0 | 0.45 Comm | 0.0051936 | 0.0051936 | 0.0051936 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003327 | | | 0.63 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5751.00 ave 5751 max 5751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41264.0 ave 41264 max 41264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41264 Ave neighs/atom = 69.702703 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.140 | 7.140 | 7.140 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -1983.0453 0 -1983.0453 3013.4604 9831.6191 65 0 -1983.0987 0 -1983.0987 224.19143 9866.2702 Loop time of 0.0296281 on 1 procs for 4 steps with 592 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 = -1983.04528273797 -1983.09687129477 -1983.09865422124 Force two-norm initial, final = 33.802597 2.4487843 Force max component initial, final = 26.477041 1.7780240 Final line search alpha, max atom move = 0.00035216368 0.00062615545 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02837 | 0.02837 | 0.02837 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025736 | 0.00025736 | 0.00025736 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001001 | | | 3.38 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5752.00 ave 5752 max 5752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41416.0 ave 41416 max 41416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41416 Ave neighs/atom = 69.959459 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 6 24 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) = 6.771 | 6.771 | 6.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1983.0987 0 -1983.0987 224.19143 Loop time of 1.759e-06 on 1 procs for 0 steps with 592 atoms 113.7% 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 | | 1.759e-06 | | |100.00 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5734.00 ave 5734 max 5734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41368.0 ave 41368 max 41368 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 = 41368 Ave neighs/atom = 69.878378 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) = 6.771 | 6.771 | 6.771 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 -1983.0987 -1983.0987 24.658481 98.893647 4.0459294 224.19143 224.19143 213.71239 289.76642 169.09549 2.615948 242.91847 Loop time of 1.877e-06 on 1 procs for 0 steps with 592 atoms 213.1% 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 | | 1.877e-06 | | |100.00 Nlocal: 592.000 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5734.00 ave 5734 max 5734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41368.0 ave 41368 max 41368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82736.0 ave 82736 max 82736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82736 Ave neighs/atom = 139.75676 Neighbor list builds = 0 Dangerous builds = 0 592 -1983.09865387325 eV 2.61594799142325 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00