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 -43.052033 0.0000000) to (43.052033 43.052033 4.0499946) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7148716 5.7148716 4.0499946 Created 451 atoms using lattice units in orthogonal box = (0.0000000 -43.052033 0.0000000) to (43.052033 43.052033 4.0499946) create_atoms CPU = 0.001 seconds 451 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7148716 5.7148716 4.0499946 Created 453 atoms using lattice units in orthogonal box = (0.0000000 -43.052033 0.0000000) to (43.052033 43.052033 4.0499946) create_atoms CPU = 0.001 seconds 453 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXP3YiUz/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 21 1 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 = 904 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 21 1 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) = 7.228 | 7.228 | 7.228 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2973.1816 0 -2973.1816 6863.7305 62 0 -3031.3813 0 -3031.3813 1762.6662 Loop time of 0.892594 on 1 procs for 62 steps with 904 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2973.18161271679 -3031.37864027417 -3031.38127536639 Force two-norm initial, final = 24.104104 0.12645536 Force max component initial, final = 3.3935015 0.026191342 Final line search alpha, max atom move = 1.0000000 0.026191342 Iterations, force evaluations = 62 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85946 | 0.85946 | 0.85946 | 0.0 | 96.29 Neigh | 0.0036341 | 0.0036341 | 0.0036341 | 0.0 | 0.41 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008789 | | | 0.98 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6855.00 ave 6855 max 6855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63249.0 ave 63249 max 63249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63249 Ave neighs/atom = 69.965708 Neighbor list builds = 1 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.234 | 7.234 | 7.234 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -3031.3813 0 -3031.3813 1762.6662 15013.148 67 0 -3031.4553 0 -3031.4553 -51.44401 15046.816 Loop time of 0.0540203 on 1 procs for 5 steps with 904 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.38127536639 -3031.45520871469 -3031.45534541518 Force two-norm initial, final = 38.945156 1.1871825 Force max component initial, final = 37.840829 1.0494104 Final line search alpha, max atom move = 0.00054521222 0.00057215140 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052049 | 0.052049 | 0.052049 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036483 | 0.00036483 | 0.00036483 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001606 | | | 2.97 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7306.00 ave 7306 max 7306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63244.0 ave 63244 max 63244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63244 Ave neighs/atom = 69.960177 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 21 1 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) = 6.865 | 6.865 | 6.865 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3031.4553 0 -3031.4553 -51.44401 Loop time of 1.955e-06 on 1 procs for 0 steps with 904 atoms 204.6% 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 | | 1.955e-06 | | |100.00 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7306.00 ave 7306 max 7306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63196.0 ave 63196 max 63196 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 = 63196 Ave neighs/atom = 69.907080 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) = 6.865 | 6.865 | 6.865 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 -3031.4553 -3031.4553 42.998982 86.459866 4.0473605 -51.44401 -51.44401 -55.498379 12.834306 -111.66796 2.5853837 198.45511 Loop time of 2.433e-06 on 1 procs for 0 steps with 904 atoms 287.7% 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 | | 2.433e-06 | | |100.00 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7306.00 ave 7306 max 7306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63196.0 ave 63196 max 63196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126392.0 ave 126392 max 126392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126392 Ave neighs/atom = 139.81416 Neighbor list builds = 0 Dangerous builds = 0 904 -3031.45534488378 eV 2.58538369762448 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01