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 -38.3741 0) to (22.1532 38.3741 6.22452) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8298 5.38534 6.22452 Created 458 atoms create_atoms CPU = 0.000271082 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8298 5.38534 6.22452 Created 458 atoms create_atoms CPU = 0.000155926 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIdDKct/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIdDKct/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 = 7 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 22 atoms, new total = 894 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 = 7 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) = 13.01 | 13.01 | 13.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3774.8367 0 -3774.8367 -4699.5521 75 0 -3801.2386 0 -3801.2386 -24140.759 Loop time of 2.67736 on 1 procs for 75 steps with 894 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3774.83669414 -3801.23527102 -3801.23856419 Force two-norm initial, final = 25.8409 0.187166 Force max component initial, final = 6.64598 0.0344355 Final line search alpha, max atom move = 1 0.0344355 Iterations, force evaluations = 75 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6578 | 2.6578 | 2.6578 | 0.0 | 99.27 Neigh | 0.011065 | 0.011065 | 0.011065 | 0.0 | 0.41 Comm | 0.0049877 | 0.0049877 | 0.0049877 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003555 | | | 0.13 Nlocal: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58672 ave 58672 max 58672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117344 ave 117344 max 117344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117344 Ave neighs/atom = 131.257 Neighbor list builds = 3 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.02 | 13.02 | 13.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -3801.2386 0 -3801.2386 -24140.759 10583.067 83 0 -3801.8681 0 -3801.8681 -8856.2223 10479.982 Loop time of 0.189431 on 1 procs for 8 steps with 894 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3801.23856419 -3801.86664086 -3801.8681197 Force two-norm initial, final = 167.678 1.80394 Force max component initial, final = 138.509 1.67797 Final line search alpha, max atom move = 0.000149889 0.00025151 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1881 | 0.1881 | 0.1881 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00102 | | | 0.54 Nlocal: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58726 ave 58726 max 58726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117452 ave 117452 max 117452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117452 Ave neighs/atom = 131.378 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 = 7 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) = 11.89 | 11.89 | 11.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3801.8681 0 -3801.8681 -8856.2223 Loop time of 2.14577e-06 on 1 procs for 0 steps with 894 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 | | 2.146e-06 | | |100.00 Nlocal: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4869 ave 4869 max 4869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58852 ave 58852 max 58852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117704 ave 117704 max 117704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117704 Ave neighs/atom = 131.66 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) = 11.89 | 11.89 | 11.89 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 -3801.8681 -3801.8681 21.995461 76.748242 6.2081045 -8856.2223 -8856.2223 -254.70082 -26235.649 -78.31698 2.3406545 673.56658 Loop time of 1.90735e-06 on 1 procs for 0 steps with 894 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 | | 1.907e-06 | | |100.00 Nlocal: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4869 ave 4869 max 4869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58852 ave 58852 max 58852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117704 ave 117704 max 117704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117704 Ave neighs/atom = 131.66 Neighbor list builds = 0 Dangerous builds = 0 894 -3801.86811969685 eV 2.34065450899856 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03