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 -63.7835 0) to (39.0568 63.7835 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29948 6.1722 6.61362 Created 1493 atoms create_atoms CPU = 0.000735044 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29948 6.1722 6.61362 Created 1493 atoms create_atoms CPU = 0.00056386 secs 1493 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYzcrO9/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYzcrO9/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 = 12 37 3 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 34 atoms, new total = 2952 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 = 12 37 3 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) = 16.4 | 16.4 | 16.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9822.1626 0 -9822.1626 1706.1145 65 0 -9871.8079 0 -9871.8079 -3781.2546 Loop time of 6.06658 on 1 procs for 65 steps with 2952 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 = -9822.16263604 -9871.79961892 -9871.8078753 Force two-norm initial, final = 34.6918 0.270728 Force max component initial, final = 5.58435 0.0399988 Final line search alpha, max atom move = 1 0.0399988 Iterations, force evaluations = 65 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0372 | 6.0372 | 6.0372 | 0.0 | 99.52 Neigh | 0.015391 | 0.015391 | 0.015391 | 0.0 | 0.25 Comm | 0.0064874 | 0.0064874 | 0.0064874 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007468 | | | 0.12 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116363 ave 116363 max 116363 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232726 ave 232726 max 232726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232726 Ave neighs/atom = 78.8367 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.46 | 16.46 | 16.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -9871.8079 0 -9871.8079 -3781.2546 49427.121 69 0 -9872.0837 0 -9872.0837 -348.60514 49205.374 Loop time of 0.2845 on 1 procs for 4 steps with 2952 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9871.8078753 -9872.08178641 -9872.08372494 Force two-norm initial, final = 168.236 0.283297 Force max component initial, final = 130.807 0.0454907 Final line search alpha, max atom move = 0.00014734 6.70259e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28309 | 0.28309 | 0.28309 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001131 | | | 0.40 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117124 ave 117124 max 117124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234248 ave 234248 max 234248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234248 Ave neighs/atom = 79.3523 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 = 12 37 3 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) = 15.4 | 15.4 | 15.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9872.0837 0 -9872.0837 -348.60514 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119989 ave 119989 max 119989 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239978 ave 239978 max 239978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239978 Ave neighs/atom = 81.2934 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) = 15.4 | 15.4 | 15.4 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 -9872.0837 -9872.0837 38.997778 127.567 9.8908661 -348.60514 -348.60514 -1.0238448 -1044.3832 -0.40838636 2.5174488 1176.8553 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119989 ave 119989 max 119989 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239978 ave 239978 max 239978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239978 Ave neighs/atom = 81.2934 Neighbor list builds = 0 Dangerous builds = 0 2952 -9872.08372493579 eV 2.51744880553246 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06