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 -34.6867 0) to (17.3419 34.6867 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.28091 3.28091 2.851 Created 149 atoms create_atoms CPU = 0.00018096 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.28091 3.28091 2.851 Created 149 atoms create_atoms CPU = 4.41074e-05 secs 149 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXTt06ix/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXTt06ix/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 = 5 20 1 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 6 atoms, new total = 292 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 = 5 20 1 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) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1220.966 0 -1220.966 25822.439 56 0 -1245.38 0 -1245.38 -15736.538 Loop time of 0.586796 on 1 procs for 56 steps with 292 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1220.96601222 -1245.37910905 -1245.37999832 Force two-norm initial, final = 79.6972 0.0977419 Force max component initial, final = 31.652 0.0305449 Final line search alpha, max atom move = 1 0.0305449 Iterations, force evaluations = 56 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58058 | 0.58058 | 0.58058 | 0.0 | 98.94 Neigh | 0.002527 | 0.002527 | 0.002527 | 0.0 | 0.43 Comm | 0.0024924 | 0.0024924 | 0.0024924 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001198 | | | 0.20 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18297 ave 18297 max 18297 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36594 ave 36594 max 36594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36594 Ave neighs/atom = 125.322 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -1245.38 0 -1245.38 -15736.538 3429.9561 65 0 -1245.5928 0 -1245.5928 1061.0182 3394.9249 Loop time of 0.0561829 on 1 procs for 9 steps with 292 atoms 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1245.37999832 -1245.5921716 -1245.59278598 Force two-norm initial, final = 54.5633 1.60227 Force max component initial, final = 43.9819 1.54367 Final line search alpha, max atom move = 0.000500468 0.000772558 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055346 | 0.055346 | 0.055346 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006282 | | | 1.12 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18419 ave 18419 max 18419 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36838 ave 36838 max 36838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36838 Ave neighs/atom = 126.158 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 = 5 20 1 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) = 9.609 | 9.609 | 9.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1245.5928 0 -1245.5928 1061.0182 Loop time of 1.90735e-06 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18884 ave 18884 max 18884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37768 ave 37768 max 37768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37768 Ave neighs/atom = 129.342 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) = 9.609 | 9.609 | 9.609 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 -1245.5928 -1245.5928 17.308122 69.373499 2.8273959 1061.0182 1061.0182 727.08855 2280.4639 175.5022 2.3670194 183.81838 Loop time of 2.14577e-06 on 1 procs for 0 steps with 292 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 | | 2.146e-06 | | |100.00 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3488 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18884 ave 18884 max 18884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37768 ave 37768 max 37768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37768 Ave neighs/atom = 129.342 Neighbor list builds = 0 Dangerous builds = 0 292 -1245.59278598031 eV 2.36701937064415 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00