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 -59.522521 0.0000000) to (21.044389 59.522521 5.7275573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4559528 6.6136135 5.7275573 Created 432 atoms using lattice units in orthogonal box = (0.0000000 -59.522521 0.0000000) to (21.044389 59.522521 5.7275573) create_atoms CPU = 0.002 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4559528 6.6136135 5.7275573 Created 434 atoms using lattice units in orthogonal box = (0.0000000 -59.522521 0.0000000) to (21.044389 59.522521 5.7275573) create_atoms CPU = 0.001 seconds 434 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXlK1S3s/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 = 6 29 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 0 atoms, new total = 866 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 = 6 29 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) = 7.280 | 7.280 | 7.280 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2872.9809 0 -2872.9809 5126.9749 29 0 -2901.7964 0 -2901.7964 6005.4035 Loop time of 0.391218 on 1 procs for 29 steps with 866 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 = -2872.98086185982 -2901.79364452475 -2901.7964096947 Force two-norm initial, final = 27.161646 0.14272531 Force max component initial, final = 10.786949 0.023684682 Final line search alpha, max atom move = 1.0000000 0.023684682 Iterations, force evaluations = 29 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38529 | 0.38529 | 0.38529 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032293 | 0.0032293 | 0.0032293 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002701 | | | 0.69 Nlocal: 866.000 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859.00 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60898.0 ave 60898 max 60898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60898 Ave neighs/atom = 70.321016 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.280 | 7.280 | 7.280 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -2901.7964 0 -2901.7964 6005.4035 14348.85 41 0 -2902.3332 0 -2902.3332 13.608392 14456.39 Loop time of 0.115616 on 1 procs for 12 steps with 866 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 = -2901.7964096947 -2902.33252528784 -2902.33315205569 Force two-norm initial, final = 112.53173 0.44761691 Force max component initial, final = 105.29974 0.30329314 Final line search alpha, max atom move = 0.00051465370 0.00015609094 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10785 | 0.10785 | 0.10785 | 0.0 | 93.28 Neigh | 0.003276 | 0.003276 | 0.003276 | 0.0 | 2.83 Comm | 0.00083714 | 0.00083714 | 0.00083714 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003651 | | | 3.16 Nlocal: 866.000 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5803.00 ave 5803 max 5803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60194.0 ave 60194 max 60194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60194 Ave neighs/atom = 69.508083 Neighbor list builds = 1 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 = 6 30 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) = 6.912 | 6.912 | 6.912 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2902.3332 0 -2902.3332 13.608392 Loop time of 2.346e-06 on 1 procs for 0 steps with 866 atoms 170.5% 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 | | 2.346e-06 | | |100.00 Nlocal: 866.000 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5817.00 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60192.0 ave 60192 max 60192 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 = 60192 Ave neighs/atom = 69.505774 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) = 6.912 | 6.912 | 6.912 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 -2902.3332 -2902.3332 20.999209 120.39862 5.717885 13.608392 13.608392 2.9497721 4.3187196 33.556685 2.5912915 574.55946 Loop time of 2.627e-06 on 1 procs for 0 steps with 866 atoms 228.4% 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 | | 2.627e-06 | | |100.00 Nlocal: 866.000 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5817.00 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60192.0 ave 60192 max 60192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120384.0 ave 120384 max 120384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120384 Ave neighs/atom = 139.01155 Neighbor list builds = 0 Dangerous builds = 0 866 -2902.33315154663 eV 2.5912915181247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00