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 -58.736783 0.0000000) to (20.766589 58.736783 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6636151 6.2296588 5.1123807 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -58.736783 0.0000000) to (20.766589 58.736783 5.1123807) create_atoms CPU = 0.002 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6636151 6.2296588 5.1123807 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -58.736783 0.0000000) to (20.766589 58.736783 5.1123807) create_atoms CPU = 0.002 seconds 530 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXFppIaP/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 2 atoms, new total = 1056 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) = 7.773 | 7.773 | 7.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3511.1952 0 -3511.1952 56992.88 59 0 -3731.3108 0 -3731.3108 2592.3378 Loop time of 1.79359 on 1 procs for 59 steps with 1056 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3511.19522053557 -3731.30711006906 -3731.31079415062 Force two-norm initial, final = 614.61070 0.18691885 Force max component initial, final = 204.12544 0.035167135 Final line search alpha, max atom move = 1.0000000 0.035167135 Iterations, force evaluations = 59 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7661 | 1.7661 | 1.7661 | 0.0 | 98.47 Neigh | 0.0053524 | 0.0053524 | 0.0053524 | 0.0 | 0.30 Comm | 0.012992 | 0.012992 | 0.012992 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009152 | | | 0.51 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156.00 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105262.0 ave 105262 max 105262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105262 Ave neighs/atom = 99.679924 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.773 | 7.773 | 7.773 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -3731.3108 0 -3731.3108 2592.3378 12471.782 64 0 -3731.4237 0 -3731.4237 -83.431674 12495.609 Loop time of 0.115309 on 1 procs for 5 steps with 1056 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 = -3731.31079415062 -3731.42352273305 -3731.42373076484 Force two-norm initial, final = 57.102284 1.6213531 Force max component initial, final = 56.034821 1.1318264 Final line search alpha, max atom move = 0.00035773427 0.00040489308 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11218 | 0.11218 | 0.11218 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053345 | 0.00053345 | 0.00053345 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002591 | | | 2.25 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116.00 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105416.0 ave 105416 max 105416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105416 Ave neighs/atom = 99.825758 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 = 6 29 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) = 7.403 | 7.403 | 7.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3731.4237 0 -3731.4237 -83.431674 Loop time of 2.12e-06 on 1 procs for 0 steps with 1056 atoms 188.7% 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 | | 2.12e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107.00 ave 8107 max 8107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105354.0 ave 105354 max 105354 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 = 105354 Ave neighs/atom = 99.767045 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) = 7.403 | 7.403 | 7.403 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 -3731.4237 -3731.4237 20.724477 117.92881 5.1127424 -83.431674 -83.431674 -141.00132 -145.68422 36.390519 2.359462 369.06511 Loop time of 2.641e-06 on 1 procs for 0 steps with 1056 atoms 227.2% 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 | | 2.641e-06 | | |100.00 Nlocal: 1056.00 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8107.00 ave 8107 max 8107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105354.0 ave 105354 max 105354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210708.0 ave 210708 max 210708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210708 Ave neighs/atom = 199.53409 Neighbor list builds = 0 Dangerous builds = 0 1056 -3731.39552437242 eV 2.35946204272411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02