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 -63.853615 0.0000000) to (36.865902 63.853615 6.2613621) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6716772 5.7304526 6.2613621 Created 1247 atoms using lattice units in orthogonal box = (0.0000000 -63.853615 0.0000000) to (36.865902 63.853615 6.2613621) create_atoms CPU = 0.008 seconds 1247 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6716772 5.7304526 6.2613621 Created 1251 atoms using lattice units in orthogonal box = (0.0000000 -63.853615 0.0000000) to (36.865902 63.853615 6.2613621) create_atoms CPU = 0.008 seconds 1251 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXUBw1Tp/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 31 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 3 atoms, new total = 2495 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 31 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) = 8.663 | 8.663 | 8.663 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8291.7083 0 -8291.7083 58300.584 117 0 -8806.0891 0 -8806.0891 4045.736 Loop time of 15.8919 on 1 procs for 117 steps with 2495 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 = -8291.70834322691 -8806.08034378375 -8806.08910525933 Force two-norm initial, final = 969.55006 0.31397914 Force max component initial, final = 263.91353 0.057308136 Final line search alpha, max atom move = 1.0000000 0.057308136 Iterations, force evaluations = 117 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.681 | 15.681 | 15.681 | 0.0 | 98.67 Neigh | 0.084206 | 0.084206 | 0.084206 | 0.0 | 0.53 Comm | 0.068336 | 0.068336 | 0.068336 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05823 | | | 0.37 Nlocal: 2495.00 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12256.0 ave 12256 max 12256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248482.0 ave 248482 max 248482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248482 Ave neighs/atom = 99.591984 Neighbor list builds = 3 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 : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.663 | 8.663 | 8.663 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117 0 -8806.0891 0 -8806.0891 4045.736 29478.757 122 0 -8806.3292 0 -8806.3292 -9.443155 29564.52 Loop time of 0.595161 on 1 procs for 5 steps with 2495 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 = -8806.08910525934 -8806.32832938244 -8806.32918299838 Force two-norm initial, final = 151.42467 1.4888036 Force max component initial, final = 138.42379 1.0994914 Final line search alpha, max atom move = 9.0034635e-05 9.8992311e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58476 | 0.58476 | 0.58476 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024245 | 0.0024245 | 0.0024245 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007971 | | | 1.34 Nlocal: 2495.00 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12520.0 ave 12520 max 12520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248688.0 ave 248688 max 248688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248688 Ave neighs/atom = 99.674549 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 31 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) = 8.294 | 8.294 | 8.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8806.3292 0 -8806.3292 -9.443155 Loop time of 8.74e-06 on 1 procs for 0 steps with 2495 atoms 171.6% 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 | | 8.74e-06 | | |100.00 Nlocal: 2495.00 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12524.0 ave 12524 max 12524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248550.0 ave 248550 max 248550 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 = 248550 Ave neighs/atom = 99.619238 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) = 8.294 | 8.294 | 8.294 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 -8806.3292 -8806.3292 36.856158 128.18277 6.2579359 -9.443155 -9.443155 -59.568489 -16.364045 47.603068 2.3067305 982.47883 Loop time of 9.402e-06 on 1 procs for 0 steps with 2495 atoms 223.4% 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 | | 9.402e-06 | | |100.00 Nlocal: 2495.00 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12524.0 ave 12524 max 12524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248550.0 ave 248550 max 248550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 497100.0 ave 497100 max 497100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497100 Ave neighs/atom = 199.23848 Neighbor list builds = 0 Dangerous builds = 0 2495 -8806.26254005418 eV 2.30673046284262 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17