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 -59.9386 0) to (48.9363 59.9386 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.03325 5.74715 6.61362 Created 1755 atoms create_atoms CPU = 0.000499964 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.03325 5.74715 6.61362 Created 1755 atoms create_atoms CPU = 0.000437021 secs 1755 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2826Xf/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2826Xf/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 = 14 35 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 43 atoms, new total = 3467 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 = 14 35 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) = 17.22 | 17.22 | 17.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11544.792 0 -11544.792 -25.759474 62 0 -11587.176 0 -11587.176 -4966.4421 Loop time of 6.81724 on 1 procs for 62 steps with 3467 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11544.7924515 -11587.165249 -11587.1759093 Force two-norm initial, final = 29.148 0.294259 Force max component initial, final = 5.52768 0.0744164 Final line search alpha, max atom move = 1 0.0744164 Iterations, force evaluations = 62 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7921 | 6.7921 | 6.7921 | 0.0 | 99.63 Neigh | 0.010388 | 0.010388 | 0.010388 | 0.0 | 0.15 Comm | 0.0066326 | 0.0066326 | 0.0066326 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0081 | | | 0.12 Nlocal: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8520 ave 8520 max 8520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136562 ave 136562 max 136562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273124 ave 273124 max 273124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273124 Ave neighs/atom = 78.7782 Neighbor list builds = 1 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.27 | 17.27 | 17.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -11587.176 0 -11587.176 -4966.4421 58196.686 66 0 -11587.632 0 -11587.632 -840.80808 57880.938 Loop time of 0.38941 on 1 procs for 4 steps with 3467 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11587.1759093 -11587.6322296 -11587.6322415 Force two-norm initial, final = 236.876 0.427621 Force max component initial, final = 167.813 0.28342 Final line search alpha, max atom move = 0.00247811 0.000702347 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38758 | 0.38758 | 0.38758 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00148 | | | 0.38 Nlocal: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8540 ave 8540 max 8540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135711 ave 135711 max 135711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271422 ave 271422 max 271422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271422 Ave neighs/atom = 78.2873 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 = 14 35 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) = 16.2 | 16.2 | 16.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11587.632 0 -11587.632 -840.80808 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3467 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: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8540 ave 8540 max 8540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139042 ave 139042 max 139042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278084 ave 278084 max 278084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278084 Ave neighs/atom = 80.2088 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) = 16.2 | 16.2 | 16.2 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 -11587.632 -11587.632 48.802179 119.87713 9.8937291 -840.80808 -840.80808 7.8237245 -2531.6246 1.376612 2.4639422 2033.5755 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3467 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: 3467 ave 3467 max 3467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8540 ave 8540 max 8540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139042 ave 139042 max 139042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278084 ave 278084 max 278084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278084 Ave neighs/atom = 80.2088 Neighbor list builds = 0 Dangerous builds = 0 3467 -11587.6322414771 eV 2.46394223127481 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07