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 -38.934732 0.0000000) to (19.467366 38.934732 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6990193 4.6990193 3.6149991 Created 231 atoms using lattice units in orthogonal box = (0.0000000 -38.934732 0.0000000) to (19.467366 38.934732 3.6149991) create_atoms CPU = 0.002 seconds 231 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6990193 4.6990193 3.6149991 Created 233 atoms using lattice units in orthogonal box = (0.0000000 -38.934732 0.0000000) to (19.467366 38.934732 3.6149991) create_atoms CPU = 0.001 seconds 233 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX262uYh/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 = 5 19 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 = 464 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 = 5 19 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) = 7.107 | 7.107 | 7.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1511.4542 0 -1511.4542 79236.843 55 0 -1633.7454 0 -1633.7454 8721.4058 Loop time of 1.49625 on 1 procs for 55 steps with 464 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 = -1511.45419105137 -1633.74395138905 -1633.74535826533 Force two-norm initial, final = 295.34162 0.12299881 Force max component initial, final = 69.458370 0.029673554 Final line search alpha, max atom move = 1.0000000 0.029673554 Iterations, force evaluations = 55 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 98.18 Neigh | 0.0052964 | 0.0052964 | 0.0052964 | 0.0 | 0.35 Comm | 0.013465 | 0.013465 | 0.013465 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008541 | | | 0.57 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5283.00 ave 5283 max 5283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46157.0 ave 46157 max 46157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46157 Ave neighs/atom = 99.476293 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.107 | 7.107 | 7.107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1633.7454 0 -1633.7454 8721.4058 5480.0253 63 0 -1633.9083 0 -1633.9083 127.38668 5513.7134 Loop time of 0.142531 on 1 procs for 8 steps with 464 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 = -1633.74535826533 -1633.90807478437 -1633.90828633783 Force two-norm initial, final = 56.046335 1.2194850 Force max component initial, final = 46.338589 1.1181312 Final line search alpha, max atom move = 0.00060593129 0.00067751070 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13789 | 0.13789 | 0.13789 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003515 | | | 2.47 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5255.00 ave 5255 max 5255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46093.0 ave 46093 max 46093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46093 Ave neighs/atom = 99.338362 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 = 5 19 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) = 6.738 | 6.738 | 6.738 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1633.9083 0 -1633.9083 127.38668 Loop time of 6.245e-06 on 1 procs for 0 steps with 464 atoms 160.1% 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 | | 6.245e-06 | | |100.00 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5277.00 ave 5277 max 5277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052.0 ave 46052 max 46052 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 = 46052 Ave neighs/atom = 99.250000 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) = 6.738 | 6.738 | 6.738 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 -1633.9083 -1633.9083 19.433566 78.414956 3.6182017 127.38668 127.38668 105.58914 327.18295 -50.612042 2.3219185 288.07799 Loop time of 6.595e-06 on 1 procs for 0 steps with 464 atoms 272.9% 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 | | 6.595e-06 | | |100.00 Nlocal: 464.000 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5277.00 ave 5277 max 5277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46052.0 ave 46052 max 46052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92104.0 ave 92104 max 92104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92104 Ave neighs/atom = 198.50000 Neighbor list builds = 0 Dangerous builds = 0 464 -1633.89589261995 eV 2.32191851847982 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02