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 -56.929063 0.0000000) to (34.861789 56.929063 8.8549032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6228691 5.5092641 5.9032688 Created 1485 atoms using lattice units in orthogonal box = (0.0000000 -56.929063 0.0000000) to (34.861789 56.929063 8.8549032) create_atoms CPU = 0.002 seconds 1485 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6228691 5.5092641 5.9032688 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -56.929063 0.0000000) to (34.861789 56.929063 8.8549032) create_atoms CPU = 0.002 seconds 1491 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXqEZrM6/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 = 9 28 3 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 = 2976 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 = 9 28 3 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) = 9.145 | 9.145 | 9.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10153.19 0 -10153.19 39735.17 105 0 -10507.641 0 -10507.641 3840.9086 Loop time of 6.81678 on 1 procs for 105 steps with 2976 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 = -10153.1896202597 -10507.631921094 -10507.6413735123 Force two-norm initial, final = 379.15337 0.31961710 Force max component initial, final = 104.62866 0.058057962 Final line search alpha, max atom move = 1.0000000 0.058057962 Iterations, force evaluations = 105 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6854 | 6.6854 | 6.6854 | 0.0 | 98.07 Neigh | 0.076062 | 0.076062 | 0.076062 | 0.0 | 1.12 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03069 | | | 0.45 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11388.0 ave 11388 max 11388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296974.0 ave 296974 max 296974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296974 Ave neighs/atom = 99.789651 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.147 | 9.147 | 9.147 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -10507.641 0 -10507.641 3840.9086 35147.749 109 0 -10507.841 0 -10507.841 1.4762725 35244.34 Loop time of 0.311166 on 1 procs for 4 steps with 2976 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 = -10507.6413735123 -10507.8410069943 -10507.8412036164 Force two-norm initial, final = 161.16141 0.33671801 Force max component initial, final = 112.62988 0.077014941 Final line search alpha, max atom move = 0.00046395488 3.5731458e-05 Iterations, force evaluations = 4 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30583 | 0.30583 | 0.30583 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077514 | 0.00077514 | 0.00077514 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004557 | | | 1.46 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11633.0 ave 11633 max 11633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296906.0 ave 296906 max 296906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296906 Ave neighs/atom = 99.766801 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 = 9 28 3 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) = 8.779 | 8.779 | 8.779 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10507.841 0 -10507.841 1.4762725 Loop time of 2.265e-06 on 1 procs for 0 steps with 2976 atoms 176.6% 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 | | 2.265e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11635.0 ave 11635 max 11635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296714.0 ave 296714 max 296714 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 = 296714 Ave neighs/atom = 99.702285 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) = 8.779 | 8.779 | 8.779 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 -10507.841 -10507.841 34.922839 114.09679 8.845175 1.4762725 1.4762725 3.507162 1.6384442 -0.71678882 2.3068399 949.75662 Loop time of 2.773e-06 on 1 procs for 0 steps with 2976 atoms 252.4% 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 | | 2.773e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11635.0 ave 11635 max 11635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 296714.0 ave 296714 max 296714 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593428.0 ave 593428 max 593428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593428 Ave neighs/atom = 199.40457 Neighbor list builds = 0 Dangerous builds = 0 2976 -10507.7617128741 eV 2.30683986026519 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07