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 -43.5752 0) to (35.5761 43.5752 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0823 5.0389 5.86854 Created 1184 atoms create_atoms CPU = 0.000533819 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0823 5.0389 5.86854 Created 1184 atoms create_atoms CPU = 0.000396967 secs 1184 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXCg8qGU/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXCg8qGU/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 = 11 25 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 48 atoms, new total = 2320 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 = 11 25 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) = 17.47 | 17.47 | 17.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9801.2826 0 -9801.2826 3310.7561 41 0 -9864.9198 0 -9864.9198 -13821.893 Loop time of 3.69733 on 1 procs for 41 steps with 2320 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9801.28259797 -9864.91090012 -9864.91979002 Force two-norm initial, final = 72.7659 0.439762 Force max component initial, final = 12.5054 0.0796279 Final line search alpha, max atom move = 0.883194 0.0703269 Iterations, force evaluations = 41 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.679 | 3.679 | 3.679 | 0.0 | 99.51 Neigh | 0.010247 | 0.010247 | 0.010247 | 0.0 | 0.28 Comm | 0.0038922 | 0.0038922 | 0.0038922 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004163 | | | 0.11 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153472 ave 153472 max 153472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306944 ave 306944 max 306944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306944 Ave neighs/atom = 132.303 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.49 | 17.49 | 17.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -9864.9198 0 -9864.9198 -13821.893 27292.868 46 0 -9865.3581 0 -9865.3581 -5709.0213 27153.995 Loop time of 0.318526 on 1 procs for 5 steps with 2320 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 = -9864.91979002 -9865.35516556 -9865.35814683 Force two-norm initial, final = 222.465 0.546899 Force max component initial, final = 183.437 0.0914779 Final line search alpha, max atom move = 5.70989e-05 5.22328e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31703 | 0.31703 | 0.31703 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001203 | | | 0.38 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378 ave 7378 max 7378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153520 ave 153520 max 153520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307040 ave 307040 max 307040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307040 Ave neighs/atom = 132.345 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 = 11 25 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) = 16.37 | 16.37 | 16.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9865.3581 0 -9865.3581 -5709.0213 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153648 ave 153648 max 153648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307296 ave 307296 max 307296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307296 Ave neighs/atom = 132.455 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) = 16.37 | 16.37 | 16.37 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 -9865.3581 -9865.3581 35.432827 87.150488 8.7934258 -5709.0213 -5709.0213 -0.79271781 -17123.051 -3.2204882 2.2918774 1580.8456 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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 | | 1.192e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153648 ave 153648 max 153648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307296 ave 307296 max 307296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307296 Ave neighs/atom = 132.455 Neighbor list builds = 0 Dangerous builds = 0 2320 -9865.35814683203 eV 2.29187743324735 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04