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 -71.573330 0.0000000) to (43.829535 71.573330 8.8549032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0687217 5.1123807 5.9032688 Created 2352 atoms using lattice units in orthogonal box = (0.0000000 -71.573330 0.0000000) to (43.829535 71.573330 8.8549032) create_atoms CPU = 0.003 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0687217 5.1123807 5.9032688 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -71.573330 0.0000000) to (43.829535 71.573330 8.8549032) create_atoms CPU = 0.003 seconds 2358 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXGIiIOv/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 = 11 35 3 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 30 atoms, new total = 4680 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 = 11 35 3 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) = 16.55 | 16.55 | 16.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15870.432 0 -15870.432 34431.449 93 0 -16520.629 0 -16520.629 -2207.1829 Loop time of 10.1049 on 1 procs for 93 steps with 4680 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15870.4315816298 -16520.6153130247 -16520.6291962571 Force two-norm initial, final = 1012.4104 0.40906934 Force max component initial, final = 187.97913 0.062336939 Final line search alpha, max atom move = 1.0000000 0.062336939 Iterations, force evaluations = 93 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.002 | 10.002 | 10.002 | 0.0 | 98.98 Neigh | 0.024974 | 0.024974 | 0.024974 | 0.0 | 0.25 Comm | 0.033895 | 0.033895 | 0.033895 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04374 | | | 0.43 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16287.0 ave 16287 max 16287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 465408.0 ave 465408 max 465408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465408 Ave neighs/atom = 99.446154 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -16520.629 0 -16520.629 -2207.1829 55556.119 95 0 -16520.713 0 -16520.713 -2.067947 55467.271 Loop time of 0.302755 on 1 procs for 2 steps with 4680 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16520.6291962572 -16520.700878971 -16520.7130544737 Force two-norm initial, final = 138.71226 5.9235168 Force max component initial, final = 102.56839 4.7747584 Final line search alpha, max atom move = 3.8335205e-05 0.00018304134 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29819 | 0.29819 | 0.29819 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066409 | 0.00066409 | 0.00066409 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003902 | | | 1.29 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15721.0 ave 15721 max 15721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 466158.0 ave 466158 max 466158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466158 Ave neighs/atom = 99.606410 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 = 11 35 3 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) = 15.43 | 15.43 | 15.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16520.713 0 -16520.713 -2.067947 Loop time of 2.241e-06 on 1 procs for 0 steps with 4680 atoms 178.5% 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 | | 2.241e-06 | | |100.00 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15721.0 ave 15721 max 15721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 466188.0 ave 466188 max 466188 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 = 466188 Ave neighs/atom = 99.612821 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) = 15.43 | 15.43 | 15.43 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 -16520.713 -16520.713 43.798276 143.19301 8.8441878 -2.067947 -2.067947 -137.82091 39.270046 92.347027 2.2744639 1753.7995 Loop time of 2.711e-06 on 1 procs for 0 steps with 4680 atoms 295.1% 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 | | 2.711e-06 | | |100.00 Nlocal: 4680.00 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15721.0 ave 15721 max 15721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 466188.0 ave 466188 max 466188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 932376.0 ave 932376 max 932376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 932376 Ave neighs/atom = 199.22564 Neighbor list builds = 0 Dangerous builds = 0 4680 -16520.5880488709 eV 2.27446394013552 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11