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 = 2.851 2.851 2.851 Created orthogonal box = (0 -37.8256 0) to (13.3724 37.8256 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86268 4.29804 4.03192 Created 178 atoms create_atoms CPU = 0.000262976 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86268 4.29804 4.03192 Created 178 atoms create_atoms CPU = 0.000123024 secs 178 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX02jReN/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX02jReN/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 = 4 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 8 atoms, new total = 348 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 = 4 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) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1459.5439 0 -1459.5439 21482.9 56 0 -1482.9398 0 -1482.9398 -9922.8744 Loop time of 0.716017 on 1 procs for 56 steps with 348 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1459.54389304 -1482.9387328 -1482.9398494 Force two-norm initial, final = 82.8794 0.110972 Force max component initial, final = 28.3582 0.0228077 Final line search alpha, max atom move = 1 0.0228077 Iterations, force evaluations = 56 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71109 | 0.71109 | 0.71109 | 0.0 | 99.31 Neigh | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.20 Comm | 0.0021863 | 0.0021863 | 0.0021863 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001337 | | | 0.19 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3024 ave 3024 max 3024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22420 ave 22420 max 22420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44840 ave 44840 max 44840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44840 Ave neighs/atom = 128.851 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -1482.9398 0 -1482.9398 -9922.8744 4078.8388 61 0 -1483.0267 0 -1483.0267 -529.46234 4055.7982 Loop time of 0.040283 on 1 procs for 5 steps with 348 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1482.9398494 -1483.02646018 -1483.02665064 Force two-norm initial, final = 40.1071 0.143679 Force max component initial, final = 34.4576 0.0322196 Final line search alpha, max atom move = 0.000657977 2.11998e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039832 | 0.039832 | 0.039832 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003357 | | | 0.83 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3016 ave 3016 max 3016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22320 ave 22320 max 22320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44640 ave 44640 max 44640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44640 Ave neighs/atom = 128.276 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 = 4 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) = 9.873 | 9.873 | 9.873 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1483.0267 0 -1483.0267 -529.46234 Loop time of 9.53674e-07 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3024 ave 3024 max 3024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22786 ave 22786 max 22786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45572 ave 45572 max 45572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45572 Ave neighs/atom = 130.954 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) = 9.873 | 9.873 | 9.873 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 -1483.0267 -1483.0267 13.350841 75.651251 4.0156107 -529.46234 -529.46234 -7.6257213 -1583.6465 2.8852252 2.2948776 272.93953 Loop time of 9.53674e-07 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3024 ave 3024 max 3024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22786 ave 22786 max 22786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45572 ave 45572 max 45572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45572 Ave neighs/atom = 130.954 Neighbor list builds = 0 Dangerous builds = 0 348 -1483.02665063581 eV 2.29487761295729 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00