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 -71.537168 0.0000000) to (41.302003 71.537168 7.0147964) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3541543 6.4200022 7.0147964 Created 1245 atoms using lattice units in orthogonal box = (0.0000000 -71.537168 0.0000000) to (41.302003 71.537168 7.0147964) create_atoms CPU = 0.004 seconds 1245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3541543 6.4200022 7.0147964 Created 1249 atoms using lattice units in orthogonal box = (0.0000000 -71.537168 0.0000000) to (41.302003 71.537168 7.0147964) create_atoms CPU = 0.003 seconds 1249 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXbP8fCn/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 = 10 35 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 0 atoms, new total = 2494 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 = 10 35 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) = 8.222 | 8.222 | 8.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8282.6154 0 -8282.6154 3158.5278 128 0 -8360.7262 0 -8360.7262 2292.2825 Loop time of 4.24499 on 1 procs for 128 steps with 2494 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 = -8282.61539719645 -8360.71802082372 -8360.72615622804 Force two-norm initial, final = 34.825719 0.24217263 Force max component initial, final = 7.3347446 0.071423621 Final line search alpha, max atom move = 1.0000000 0.071423621 Iterations, force evaluations = 128 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1022 | 4.1022 | 4.1022 | 0.0 | 96.64 Neigh | 0.083167 | 0.083167 | 0.083167 | 0.0 | 1.96 Comm | 0.030606 | 0.030606 | 0.030606 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02904 | | | 0.68 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11583.0 ave 11583 max 11583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174100.0 ave 174100 max 174100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174100 Ave neighs/atom = 69.807538 Neighbor list builds = 8 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 : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.234 | 8.234 | 8.234 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128 0 -8360.7262 0 -8360.7262 2292.2825 41452.232 134 0 -8361.0552 0 -8361.0552 45.198997 41569.403 Loop time of 0.168128 on 1 procs for 6 steps with 2494 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 = -8360.72615622802 -8361.05445901325 -8361.05524153965 Force two-norm initial, final = 136.14394 2.0845405 Force max component initial, final = 128.47763 1.4180103 Final line search alpha, max atom move = 0.00027175739 0.00038535478 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16324 | 0.16324 | 0.16324 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073568 | 0.00073568 | 0.00073568 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004148 | | | 2.47 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11555.0 ave 11555 max 11555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174096.0 ave 174096 max 174096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174096 Ave neighs/atom = 69.805934 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 = 10 35 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) = 7.866 | 7.866 | 7.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8361.0552 0 -8361.0552 45.198997 Loop time of 2.314e-06 on 1 procs for 0 steps with 2494 atoms 216.1% 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 | | 2.314e-06 | | |100.00 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11654.0 ave 11654 max 11654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174014.0 ave 174014 max 174014 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 = 174014 Ave neighs/atom = 69.773055 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) = 7.866 | 7.866 | 7.866 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 -8361.0552 -8361.0552 41.299018 143.82091 6.9986139 45.198997 45.198997 35.905565 54.93843 44.752997 2.554919 1224.8195 Loop time of 2.279e-06 on 1 procs for 0 steps with 2494 atoms 219.4% 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 | | 2.279e-06 | | |100.00 Nlocal: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11654.0 ave 11654 max 11654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174014.0 ave 174014 max 174014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348028.0 ave 348028 max 348028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348028 Ave neighs/atom = 139.54611 Neighbor list builds = 0 Dangerous builds = 0 2494 -8361.05524007361 eV 2.55491902948065 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04