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 -54.5457 0) to (31.4903 54.5457 4.93807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.64611 4.17267 4.93807 Created 734 atoms create_atoms CPU = 0.000531912 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.64611 4.17267 4.93807 Created 734 atoms create_atoms CPU = 0.00041604 secs 734 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvMhSn6/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvMhSn6/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 = 9 32 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 12 atoms, new total = 1456 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 = 9 32 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) = 14.48 | 14.48 | 14.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6113.516 0 -6113.516 30846.135 102 0 -6218.6629 0 -6218.6629 -5865.2524 Loop time of 5.15672 on 1 procs for 102 steps with 1456 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6113.51604969 -6218.65780195 -6218.66292648 Force two-norm initial, final = 210.242 0.258322 Force max component initial, final = 55.9254 0.0666605 Final line search alpha, max atom move = 1 0.0666605 Iterations, force evaluations = 102 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1282 | 5.1282 | 5.1282 | 0.0 | 99.45 Neigh | 0.012418 | 0.012418 | 0.012418 | 0.0 | 0.24 Comm | 0.0097635 | 0.0097635 | 0.0097635 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006342 | | | 0.12 Nlocal: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92900 ave 92900 max 92900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185800 ave 185800 max 185800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185800 Ave neighs/atom = 127.61 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 : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.48 | 14.48 | 14.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -6218.6629 0 -6218.6629 -5865.2524 16963.87 104 0 -6218.701 0 -6218.701 -3504.5604 16939.827 Loop time of 0.117592 on 1 procs for 2 steps with 1456 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6218.66292648 -6218.69509196 -6218.70096722 Force two-norm initial, final = 49.0321 3.20671 Force max component initial, final = 48.789 2.89571 Final line search alpha, max atom move = 6.35328e-05 0.000183973 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11684 | 0.11684 | 0.11684 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005643 | | | 0.48 Nlocal: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7679 ave 7679 max 7679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92596 ave 92596 max 92596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185192 ave 185192 max 185192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185192 Ave neighs/atom = 127.192 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 = 9 32 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) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6218.701 0 -6218.701 -3504.5604 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1456 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: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7686 ave 7686 max 7686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93218 ave 93218 max 93218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186436 ave 186436 max 186436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186436 Ave neighs/atom = 128.047 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) = 13.35 | 13.35 | 13.35 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 -6218.701 -6218.701 31.439725 109.09134 4.9390106 -3504.5604 -3504.5604 127.62685 -10915.238 273.92958 2.3578557 669.73861 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1456 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: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7686 ave 7686 max 7686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93218 ave 93218 max 93218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186436 ave 186436 max 186436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186436 Ave neighs/atom = 128.047 Neighbor list builds = 0 Dangerous builds = 0 1456 -6218.70096721602 eV 2.35785567246044 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05