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 -72.0576 0) to (41.6004 72.0576 6.22452) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58812 5.73565 6.22452 Created 1610 atoms create_atoms CPU = 0.00105596 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58812 5.73565 6.22452 Created 1610 atoms create_atoms CPU = 0.000971079 secs 1610 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZWO5MD/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXZWO5MD/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 42 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 34 atoms, new total = 3186 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 42 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) = 21.09 | 21.09 | 21.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13496.494 0 -13496.494 4164.9018 70 0 -13576.893 0 -13576.893 -10789.896 Loop time of 8.10387 on 1 procs for 70 steps with 3186 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 = -13496.4943869 -13576.8803716 -13576.8931356 Force two-norm initial, final = 103.24 0.452063 Force max component initial, final = 21.6258 0.0933469 Final line search alpha, max atom move = 0.690447 0.0644511 Iterations, force evaluations = 70 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0629 | 8.0629 | 8.0629 | 0.0 | 99.49 Neigh | 0.022051 | 0.022051 | 0.022051 | 0.0 | 0.27 Comm | 0.01042 | 0.01042 | 0.01042 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008466 | | | 0.10 Nlocal: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12349 ave 12349 max 12349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211450 ave 211450 max 211450 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422900 ave 422900 max 422900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422900 Ave neighs/atom = 132.737 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.1 | 21.1 | 21.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -13576.893 0 -13576.893 -10789.896 37317.603 75 0 -13577.478 0 -13577.478 -3084.228 37137.458 Loop time of 0.434434 on 1 procs for 5 steps with 3186 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13576.8931356 -13577.474424 -13577.477622 Force two-norm initial, final = 300.492 0.53589 Force max component initial, final = 260.338 0.100504 Final line search alpha, max atom move = 4.68564e-05 4.70926e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43213 | 0.43213 | 0.43213 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00179 | | | 0.41 Nlocal: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12356 ave 12356 max 12356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211446 ave 211446 max 211446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422892 ave 422892 max 422892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422892 Ave neighs/atom = 132.734 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 42 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) = 19.98 | 19.98 | 19.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13577.478 0 -13577.478 -3084.228 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3186 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: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12362 ave 12362 max 12362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211528 ave 211528 max 211528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423056 ave 423056 max 423056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423056 Ave neighs/atom = 132.786 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) = 19.98 | 19.98 | 19.98 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 -13577.478 -13577.478 41.435096 144.11528 6.2191897 -3084.228 -3084.228 -0.76756028 -9249.2452 -2.671346 2.3061526 1230.1084 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3186 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: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12362 ave 12362 max 12362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211528 ave 211528 max 211528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423056 ave 423056 max 423056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423056 Ave neighs/atom = 132.786 Neighbor list builds = 0 Dangerous builds = 0 3186 -13577.4776219968 eV 2.30615262513499 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08