LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -38.2055 0) to (38.2019 38.2055 3.59373) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07104 5.07104 3.59373 Created 454 atoms create_atoms CPU = 0.000270128 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07104 5.07104 3.59373 Created 454 atoms create_atoms CPU = 0.000150919 secs 454 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlEBjZn/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlEBjZn/AlSiMgCuFe.meam with DATE: 2012-06-29 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 22 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 6 atoms, new total = 902 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 22 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.78 | 12.78 | 12.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3702.3864 0 -3702.3864 81110.66 104 0 -3844.7207 0 -3844.7207 99.878004 Loop time of 3.58826 on 1 procs for 104 steps with 902 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 = -3702.38642968 -3844.71710104 -3844.72070126 Force two-norm initial, final = 126.444 0.242143 Force max component initial, final = 33.4747 0.0797883 Final line search alpha, max atom move = 1 0.0797883 Iterations, force evaluations = 104 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5698 | 3.5698 | 3.5698 | 0.0 | 99.49 Neigh | 0.0070891 | 0.0070891 | 0.0070891 | 0.0 | 0.20 Comm | 0.0067029 | 0.0067029 | 0.0067029 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004664 | | | 0.13 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60210 ave 60210 max 60210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120420 ave 120420 max 120420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120420 Ave neighs/atom = 133.503 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.79 | 12.79 | 12.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -3844.7207 0 -3844.7207 99.878004 10490.237 110 0 -3844.8831 0 -3844.8831 -1278.7813 10498.895 Loop time of 0.162747 on 1 procs for 6 steps with 902 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3844.72070126 -3844.88237613 -3844.88311377 Force two-norm initial, final = 45.5802 0.345731 Force max component initial, final = 35.2073 0.0602019 Final line search alpha, max atom move = 0.000415544 2.50166e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16156 | 0.16156 | 0.16156 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009279 | | | 0.57 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60204 ave 60204 max 60204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120408 ave 120408 max 120408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120408 Ave neighs/atom = 133.49 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 22 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 11.66 | 11.66 | 11.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3844.8831 0 -3844.8831 -1278.7813 Loop time of 9.53674e-07 on 1 procs for 0 steps with 902 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 | | 9.537e-07 | | |100.00 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60204 ave 60204 max 60204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120408 ave 120408 max 120408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120408 Ave neighs/atom = 133.49 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) = 11.66 | 11.66 | 11.66 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 -3844.8831 -3844.8831 38.029834 76.410917 3.6129649 -1278.7813 -1278.7813 1.4761032 -3835.7792 -2.0407014 2.3115981 157.22012 Loop time of 9.53674e-07 on 1 procs for 0 steps with 902 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 | | 9.537e-07 | | |100.00 Nlocal: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60204 ave 60204 max 60204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120408 ave 120408 max 120408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120408 Ave neighs/atom = 133.49 Neighbor list builds = 0 Dangerous builds = 0 902 -3844.88311376795 eV 2.31159809901367 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03