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 -69.678742 0.0000000) to (34.839371 69.678742 4.0499946) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6496277 5.6496277 4.0499946 Created 592 atoms using lattice units in orthogonal box = (0.0000000 -69.678742 0.0000000) to (34.839371 69.678742 4.0499946) create_atoms CPU = 0.001 seconds 592 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6496277 5.6496277 4.0499946 Created 594 atoms using lattice units in orthogonal box = (0.0000000 -69.678742 0.0000000) to (34.839371 69.678742 4.0499946) create_atoms CPU = 0.001 seconds 594 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXMzcwkp/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 34 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 = 1186 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 34 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) = 7.370 | 7.370 | 7.370 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3933.242 0 -3933.242 3689.1015 103 0 -3977.3293 0 -3977.3293 3576.0388 Loop time of 1.85185 on 1 procs for 103 steps with 1186 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 = -3933.24195222932 -3977.32532550224 -3977.32925235741 Force two-norm initial, final = 22.326592 0.16473868 Force max component initial, final = 3.4422973 0.032180653 Final line search alpha, max atom move = 1.0000000 0.032180653 Iterations, force evaluations = 103 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8151 | 1.8151 | 1.8151 | 0.0 | 98.02 Neigh | 0.0086169 | 0.0086169 | 0.0086169 | 0.0 | 0.47 Comm | 0.01602 | 0.01602 | 0.01602 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01208 | | | 0.65 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8920.00 ave 8920 max 8920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82834.0 ave 82834 max 82834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82834 Ave neighs/atom = 69.843170 Neighbor list builds = 2 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.377 | 7.377 | 7.377 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -3977.3293 0 -3977.3293 3576.0388 19663.238 111 0 -3977.6302 0 -3977.6302 30.219067 19750.651 Loop time of 0.108422 on 1 procs for 8 steps with 1186 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 = -3977.32925235741 -3977.62902207827 -3977.63022002377 Force two-norm initial, final = 94.516604 0.78720813 Force max component initial, final = 89.458930 0.65800576 Final line search alpha, max atom move = 0.00030818150 0.00020278520 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098783 | 0.098783 | 0.098783 | 0.0 | 91.11 Neigh | 0.0050298 | 0.0050298 | 0.0050298 | 0.0 | 4.64 Comm | 0.00096977 | 0.00096977 | 0.00096977 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003639 | | | 3.36 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9543.00 ave 9543 max 9543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82820.0 ave 82820 max 82820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82820 Ave neighs/atom = 69.831366 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 = 9 34 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) = 7.009 | 7.009 | 7.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3977.6302 0 -3977.6302 30.219067 Loop time of 2.178e-06 on 1 procs for 0 steps with 1186 atoms 137.7% 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 | | 2.178e-06 | | |100.00 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9543.00 ave 9543 max 9543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82822.0 ave 82822 max 82822 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 = 82822 Ave neighs/atom = 69.833052 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) = 7.009 | 7.009 | 7.009 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 -3977.6302 -3977.6302 34.779556 140.39475 4.0448883 30.219067 30.219067 53.285906 27.009529 10.361766 2.5780648 410.72496 Loop time of 2.676e-06 on 1 procs for 0 steps with 1186 atoms 224.2% 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 | | 2.676e-06 | | |100.00 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9543.00 ave 9543 max 9543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82822.0 ave 82822 max 82822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165644.0 ave 165644 max 165644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165644 Ave neighs/atom = 139.66610 Neighbor list builds = 0 Dangerous builds = 0 1186 -3977.63021932661 eV 2.57806478299922 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02