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 -81.202139 0.0000000) to (46.882077 81.202139 7.0147964) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2975924 6.4638519 7.0147964 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -81.202139 0.0000000) to (46.882077 81.202139 7.0147964) create_atoms CPU = 0.003 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2975924 6.4638519 7.0147964 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -81.202139 0.0000000) to (46.882077 81.202139 7.0147964) create_atoms CPU = 0.004 seconds 1610 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXX9sLmu/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 = 12 40 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 2 atoms, new total = 3216 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 = 12 40 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) = 8.836 | 8.836 | 8.836 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10704.339 0 -10704.339 2722.8166 154 0 -10784.364 0 -10784.364 2441.0476 Loop time of 7.96643 on 1 procs for 154 steps with 3216 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10704.338576768 -10784.353971788 -10784.3638911171 Force two-norm initial, final = 37.248409 0.25424623 Force max component initial, final = 8.9643990 0.048204412 Final line search alpha, max atom move = 1.0000000 0.048204412 Iterations, force evaluations = 154 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.803 | 7.803 | 7.803 | 0.0 | 97.95 Neigh | 0.048459 | 0.048459 | 0.048459 | 0.0 | 0.61 Comm | 0.061372 | 0.061372 | 0.061372 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05362 | | | 0.67 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14295.0 ave 14295 max 14295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224548.0 ave 224548 max 224548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224548 Ave neighs/atom = 69.822139 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 : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.86 | 14.86 | 14.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154 0 -10784.364 0 -10784.364 2441.0476 53409.607 160 0 -10784.816 0 -10784.816 -58.474292 53577.829 Loop time of 0.206619 on 1 procs for 6 steps with 3216 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 = -10784.3638911171 -10784.812504938 -10784.8155055392 Force two-norm initial, final = 183.29765 3.4513288 Force max component initial, final = 173.03636 2.3996731 Final line search alpha, max atom move = 0.00010215028 0.00024512728 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20101 | 0.20101 | 0.20101 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092562 | 0.00092562 | 0.00092562 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004679 | | | 2.26 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14276.0 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224644.0 ave 224644 max 224644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224644 Ave neighs/atom = 69.851990 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 = 12 40 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) = 13.99 | 13.99 | 13.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10784.816 0 -10784.816 -58.474292 Loop time of 2.274e-06 on 1 procs for 0 steps with 3216 atoms 175.9% 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 | | 2.274e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14262.0 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224536.0 ave 224536 max 224536 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 = 224536 Ave neighs/atom = 69.818408 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) = 13.99 | 13.99 | 13.99 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 -10784.816 -10784.816 46.876051 163.29127 6.9995661 -58.474292 -58.474292 -71.749932 -48.150108 -55.522837 2.5769634 1317.4453 Loop time of 2.885e-06 on 1 procs for 0 steps with 3216 atoms 208.0% 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 | | 2.885e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14262.0 ave 14262 max 14262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224536.0 ave 224536 max 224536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 449072.0 ave 449072 max 449072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449072 Ave neighs/atom = 139.63682 Neighbor list builds = 0 Dangerous builds = 0 3216 -10784.8155036487 eV 2.57696335352165 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08