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 = 4.05 4.05 4.05 Created orthogonal box = (0 -76.4193 0) to (38.2076 76.4193 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58089 5.58089 4.05 Created 714 atoms create_atoms CPU = 0.00037694 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58089 5.58089 4.05 Created 714 atoms create_atoms CPU = 0.000240088 secs 714 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXueeQU5/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXueeQU5/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 44 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 8 atoms, new total = 1420 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 44 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) = 13.29 | 13.29 | 13.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4730.5614 0 -4730.5614 3443.3959 51 0 -4750.3035 0 -4750.3035 140.6587 Loop time of 1.85143 on 1 procs for 51 steps with 1420 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 = -4730.56140501 -4750.30053282 -4750.30347254 Force two-norm initial, final = 22.1849 0.147506 Force max component initial, final = 5.49615 0.0210993 Final line search alpha, max atom move = 1 0.0210993 Iterations, force evaluations = 51 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8366 | 1.8366 | 1.8366 | 0.0 | 99.20 Neigh | 0.007513 | 0.007513 | 0.007513 | 0.0 | 0.41 Comm | 0.0042803 | 0.0042803 | 0.0042803 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003076 | | | 0.17 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55960 ave 55960 max 55960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111920 ave 111920 max 111920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111920 Ave neighs/atom = 78.8169 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.31 | 13.31 | 13.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -4750.3035 0 -4750.3035 140.6587 23650.363 52 0 -4750.3055 0 -4750.3055 575.41261 23637.072 Loop time of 0.0554321 on 1 procs for 1 steps with 1420 atoms 108.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4750.30347254 -4750.30347254 -4750.30550369 Force two-norm initial, final = 10.1571 0.495326 Force max component initial, final = 7.70133 0.339886 Final line search alpha, max atom move = 0.000129848 4.41335e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055012 | 0.055012 | 0.055012 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000308 | | | 0.56 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55884 ave 55884 max 55884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111768 ave 111768 max 111768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111768 Ave neighs/atom = 78.7099 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 44 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) = 12.18 | 12.18 | 12.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4750.3055 0 -4750.3055 575.41261 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1420 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 | | 1.192e-06 | | |100.00 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55936 ave 55936 max 55936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111872 ave 111872 max 111872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111872 Ave neighs/atom = 78.7831 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) = 12.18 | 12.18 | 12.18 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 -4750.3055 -4750.3055 38.196068 152.83856 4.0489468 575.41261 575.41261 -22.245782 1725.4513 23.032294 2.4693643 574.33632 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55936 ave 55936 max 55936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111872 ave 111872 max 111872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111872 Ave neighs/atom = 78.7831 Neighbor list builds = 0 Dangerous builds = 0 1420 -4750.30550368827 eV 2.46936429022416 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02