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 -77.480959 0.0000000) to (44.733652 77.480959 7.0147964) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6000471 5.9275050 7.0147964 Created 1463 atoms using lattice units in orthogonal box = (0.0000000 -77.480959 0.0000000) to (44.733652 77.480959 7.0147964) create_atoms CPU = 0.004 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6000471 5.9275050 7.0147964 Created 1465 atoms using lattice units in orthogonal box = (0.0000000 -77.480959 0.0000000) to (44.733652 77.480959 7.0147964) create_atoms CPU = 0.004 seconds 1465 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpFKeeN/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 = 11 38 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 4 atoms, new total = 2924 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 = 11 38 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) = 8.745 | 8.745 | 8.745 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9737.7593 0 -9737.7593 1766.6762 119 0 -9803.3147 0 -9803.3147 1698.7382 Loop time of 5.35798 on 1 procs for 119 steps with 2924 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9737.75925645196 -9803.30529758536 -9803.31469865028 Force two-norm initial, final = 38.632683 0.26690094 Force max component initial, final = 10.833184 0.096702443 Final line search alpha, max atom move = 1.0000000 0.096702443 Iterations, force evaluations = 119 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2416 | 5.2416 | 5.2416 | 0.0 | 97.83 Neigh | 0.034065 | 0.034065 | 0.034065 | 0.0 | 0.64 Comm | 0.042106 | 0.042106 | 0.042106 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04025 | | | 0.75 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11837.0 ave 11837 max 11837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204226.0 ave 204226 max 204226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204226 Ave neighs/atom = 69.844733 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.745 | 8.745 | 8.745 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119 0 -9803.3147 0 -9803.3147 1698.7382 48626.657 124 0 -9803.5416 0 -9803.5416 -61.25069 48734.424 Loop time of 0.183185 on 1 procs for 5 steps with 2924 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9803.31469865028 -9803.54117916068 -9803.54160527661 Force two-norm initial, final = 120.24104 3.5493817 Force max component initial, final = 116.97586 2.6201226 Final line search alpha, max atom move = 0.00021234987 0.00055638269 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17889 | 0.17889 | 0.17889 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064142 | 0.00064142 | 0.00064142 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003658 | | | 2.00 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11844.0 ave 11844 max 11844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204161.0 ave 204161 max 204161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204161 Ave neighs/atom = 69.822503 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 = 11 38 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) = 8.376 | 8.376 | 8.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9803.5416 0 -9803.5416 -61.25069 Loop time of 2.593e-06 on 1 procs for 0 steps with 2924 atoms 192.8% 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 | | 2.593e-06 | | |100.00 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11833.0 ave 11833 max 11833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204095.0 ave 204095 max 204095 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 = 204095 Ave neighs/atom = 69.799932 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) = 8.376 | 8.376 | 8.376 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 -9803.5416 -9803.5416 44.69945 155.60848 7.0064884 -61.25069 -61.25069 -86.072407 -23.245122 -74.434541 2.5386176 1284.22 Loop time of 2.815e-06 on 1 procs for 0 steps with 2924 atoms 248.7% 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 | | 2.815e-06 | | |100.00 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11833.0 ave 11833 max 11833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204095.0 ave 204095 max 204095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 408190.0 ave 408190 max 408190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408190 Ave neighs/atom = 139.59986 Neighbor list builds = 0 Dangerous builds = 0 2924 -9803.5416035578 eV 2.53861763376121 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06