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 -69.159005 0.0000000) to (39.928970 69.159005 6.2613621) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8911595 5.2908528 6.2613621 Created 1464 atoms using lattice units in orthogonal box = (0.0000000 -69.159005 0.0000000) to (39.928970 69.159005 6.2613621) create_atoms CPU = 0.008 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8911595 5.2908528 6.2613621 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -69.159005 0.0000000) to (39.928970 69.159005 6.2613621) create_atoms CPU = 0.008 seconds 1466 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpxMSAu/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 = 10 34 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 6 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 = 10 34 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) = 8.790 | 8.790 | 8.790 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9918.721 0 -9918.721 39181.947 92 0 -10323.984 0 -10323.984 1968.9149 Loop time of 14.4006 on 1 procs for 92 steps with 2924 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 = -9918.72100976787 -10323.9740625967 -10323.9842417181 Force two-norm initial, final = 717.18344 0.34191280 Force max component initial, final = 159.20898 0.057767417 Final line search alpha, max atom move = 1.0000000 0.057767417 Iterations, force evaluations = 92 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.201 | 14.201 | 14.201 | 0.0 | 98.62 Neigh | 0.090387 | 0.090387 | 0.090387 | 0.0 | 0.63 Comm | 0.057801 | 0.057801 | 0.057801 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05106 | | | 0.35 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12805.0 ave 12805 max 12805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291586.0 ave 291586 max 291586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291586 Ave neighs/atom = 99.721614 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.795 | 8.795 | 8.795 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -10323.984 0 -10323.984 1968.9149 34580.849 94 0 -10324.02 0 -10324.02 -0.74512027 34629.875 Loop time of 0.411599 on 1 procs for 2 steps with 2924 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 = -10323.9842417181 -10324.0172632536 -10324.0202761662 Force two-norm initial, final = 75.639845 0.54237610 Force max component initial, final = 55.575534 0.32696626 Final line search alpha, max atom move = 0.00011070187 3.6195777e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40537 | 0.40537 | 0.40537 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004676 | | | 1.14 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13106.0 ave 13106 max 13106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291556.0 ave 291556 max 291556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291556 Ave neighs/atom = 99.711354 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 = 10 34 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) = 8.426 | 8.426 | 8.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10324.02 0 -10324.02 -0.74512027 Loop time of 6.455e-06 on 1 procs for 0 steps with 2924 atoms 201.4% 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 | | 6.455e-06 | | |100.00 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13070.0 ave 13070 max 13070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291496.0 ave 291496 max 291496 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 = 291496 Ave neighs/atom = 99.690834 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) = 8.426 | 8.426 | 8.426 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 -10324.02 -10324.02 39.929828 138.45428 6.2639332 -0.74512027 -0.74512027 -8.9761457 -8.39276 15.133545 2.333618 947.33755 Loop time of 8.84e-06 on 1 procs for 0 steps with 2924 atoms 0.0% 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 | | 8.84e-06 | | |100.00 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13070.0 ave 13070 max 13070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291496.0 ave 291496 max 291496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582992.0 ave 582992 max 582992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582992 Ave neighs/atom = 199.38167 Neighbor list builds = 0 Dangerous builds = 0 2924 -10323.9421743751 eV 2.33361804557901 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16