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 = 3.6149991 3.6149991 3.6149991 Created orthogonal box = (0.0000000 -36.865902 0.0000000) to (31.926807 36.865902 6.2613621) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7304526 5.6716772 6.2613621 Created 623 atoms using lattice units in orthogonal box = (0.0000000 -36.865902 0.0000000) to (31.926807 36.865902 6.2613621) create_atoms CPU = 0.004 seconds 623 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7304526 5.6716772 6.2613621 Created 627 atoms using lattice units in orthogonal box = (0.0000000 -36.865902 0.0000000) to (31.926807 36.865902 6.2613621) create_atoms CPU = 0.003 seconds 627 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXh4LcN4/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 = 8 18 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 1 atoms, new total = 1249 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 = 8 18 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) = 7.804 | 7.804 | 7.804 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3951.342 0 -3951.342 103677.71 138 0 -4398.0303 0 -4398.0303 9309.2857 Loop time of 10.3173 on 1 procs for 138 steps with 1249 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 = -3951.34199544397 -4398.02611858638 -4398.03033868925 Force two-norm initial, final = 910.45567 0.21921181 Force max component initial, final = 234.38401 0.061356125 Final line search alpha, max atom move = 1.0000000 0.061356125 Iterations, force evaluations = 138 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.159 | 10.159 | 10.159 | 0.0 | 98.47 Neigh | 0.070735 | 0.070735 | 0.070735 | 0.0 | 0.69 Comm | 0.047528 | 0.047528 | 0.047528 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03976 | | | 0.39 Nlocal: 1249.00 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260.00 ave 7260 max 7260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124265.0 ave 124265 max 124265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124265 Ave neighs/atom = 99.491593 Neighbor list builds = 5 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 : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.804 | 7.804 | 7.804 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -4398.0303 0 -4398.0303 9309.2857 14739.378 146 0 -4398.5649 0 -4398.5649 -182.94977 14839.112 Loop time of 0.39394 on 1 procs for 8 steps with 1249 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 = -4398.03033868925 -4398.56222732458 -4398.56488432222 Force two-norm initial, final = 167.62786 3.0418667 Force max component initial, final = 148.57972 2.2374767 Final line search alpha, max atom move = 0.00014408359 0.00032238367 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38659 | 0.38659 | 0.38659 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016004 | 0.0016004 | 0.0016004 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005747 | | | 1.46 Nlocal: 1249.00 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258.00 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124259.0 ave 124259 max 124259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124259 Ave neighs/atom = 99.486789 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 = 8 18 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) = 7.435 | 7.435 | 7.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4398.5649 0 -4398.5649 -182.94977 Loop time of 7.849e-06 on 1 procs for 0 steps with 1249 atoms 165.6% 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 | | 7.849e-06 | | |100.00 Nlocal: 1249.00 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226.00 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123983.0 ave 123983 max 123983 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 = 123983 Ave neighs/atom = 99.265813 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) = 7.435 | 7.435 | 7.435 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 -4398.5649 -4398.5649 31.921881 74.292077 6.2571553 -182.94977 -182.94977 -241.54273 -152.73805 -154.56853 2.3364796 931.08882 Loop time of 8.359e-06 on 1 procs for 0 steps with 1249 atoms 251.2% 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 | | 8.359e-06 | | |100.00 Nlocal: 1249.00 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7226.00 ave 7226 max 7226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123983.0 ave 123983 max 123983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247966.0 ave 247966 max 247966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247966 Ave neighs/atom = 198.53163 Neighbor list builds = 0 Dangerous builds = 0 1249 -4398.53152278422 eV 2.33647959315734 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11