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 = 3.62 3.62 3.62 Created orthogonal box = (0 -62.7039 0) to (25.5973 62.7039 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.14334 5.43402 5.91144 Created 1205 atoms create_atoms CPU = 0.000659943 secs 1205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.14334 5.43402 5.91144 Created 1205 atoms create_atoms CPU = 0.000510931 secs 1205 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiyN2lx/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiyN2lx/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 = 8 36 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 26 atoms, new total = 2384 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 = 8 36 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) = 17.84 | 17.84 | 17.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8392.0437 0 -8392.0437 1735.055 24 0 -8418.2928 0 -8418.2928 -6276.9463 Loop time of 1.99235 on 1 procs for 24 steps with 2384 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 = -8392.0436903 -8418.28520442 -8418.29280594 Force two-norm initial, final = 26.164 0.228185 Force max component initial, final = 4.66768 0.0275257 Final line search alpha, max atom move = 1 0.0275257 Iterations, force evaluations = 24 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9772 | 1.9772 | 1.9772 | 0.0 | 99.24 Neigh | 0.010729 | 0.010729 | 0.010729 | 0.0 | 0.54 Comm | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002148 | | | 0.11 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157873 ave 157873 max 157873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315746 ave 315746 max 315746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315746 Ave neighs/atom = 132.444 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.85 | 17.85 | 17.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -8418.2928 0 -8418.2928 -6276.9463 28464.4 28 0 -8418.5011 0 -8418.5011 -1231.4133 28359.418 Loop time of 0.404856 on 1 procs for 4 steps with 2384 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 = -8418.29280594 -8418.4995871 -8418.50112198 Force two-norm initial, final = 146.856 0.238247 Force max component initial, final = 122.939 0.028814 Final line search alpha, max atom move = 9.91061e-05 2.85564e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40309 | 0.40309 | 0.40309 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001421 | | | 0.35 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157941 ave 157941 max 157941 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315882 ave 315882 max 315882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315882 Ave neighs/atom = 132.501 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 = 8 36 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) = 16.72 | 16.72 | 16.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8418.5011 0 -8418.5011 -1231.4133 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157995 ave 157995 max 157995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315990 ave 315990 max 315990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315990 Ave neighs/atom = 132.546 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) = 16.72 | 16.72 | 16.72 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 -8418.5011 -8418.5011 25.574164 125.40772 8.8424292 -1231.4133 -1231.4133 -1.6263886 -3691.537 -1.0764351 2.388638 741.22918 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157995 ave 157995 max 157995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315990 ave 315990 max 315990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315990 Ave neighs/atom = 132.546 Neighbor list builds = 0 Dangerous builds = 0 2384 -8418.50112198286 eV 2.38863798598477 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02