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 -44.7805 0) to (21.108 44.7805 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20825 6.14585 5.11945 Created 411 atoms create_atoms CPU = 0.000283957 secs 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20825 6.14585 5.11945 Created 411 atoms create_atoms CPU = 0.000194788 secs 411 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXaIohUv/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXaIohUv/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 = 7 26 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 6 atoms, new total = 816 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 = 7 26 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) = 12.75 | 12.75 | 12.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2829.1734 0 -2829.1734 25333.934 46 0 -2879.5249 0 -2879.5249 5291.8031 Loop time of 1.36563 on 1 procs for 46 steps with 816 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2829.1733503 -2879.52211263 -2879.52490556 Force two-norm initial, final = 65.7656 0.140979 Force max component initial, final = 13.9442 0.0156271 Final line search alpha, max atom move = 1 0.0156271 Iterations, force evaluations = 46 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3551 | 1.3551 | 1.3551 | 0.0 | 99.23 Neigh | 0.0062451 | 0.0062451 | 0.0062451 | 0.0 | 0.46 Comm | 0.0025895 | 0.0025895 | 0.0025895 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001717 | | | 0.13 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54084 ave 54084 max 54084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108168 ave 108168 max 108168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108168 Ave neighs/atom = 132.559 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.75 | 12.75 | 12.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -2879.5249 0 -2879.5249 5291.8031 9678.1197 48 0 -2879.5468 0 -2879.5468 2324.2286 9698.8284 Loop time of 0.082752 on 1 procs for 2 steps with 816 atoms 108.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2879.52490556 -2879.54666059 -2879.54683955 Force two-norm initial, final = 29.2484 0.637111 Force max component initial, final = 21.1926 0.580563 Final line search alpha, max atom move = 0.000433616 0.000251741 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082242 | 0.082242 | 0.082242 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003879 | | | 0.47 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4700 ave 4700 max 4700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54157 ave 54157 max 54157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108314 ave 108314 max 108314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108314 Ave neighs/atom = 132.738 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 = 7 26 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) = 11.62 | 11.62 | 11.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2879.5468 0 -2879.5468 2324.2286 Loop time of 9.53674e-07 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4700 ave 4700 max 4700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54125 ave 54125 max 54125 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108250 ave 108250 max 108250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108250 Ave neighs/atom = 132.659 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) = 11.62 | 11.62 | 11.62 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 -2879.5468 -2879.5468 21.129272 89.561094 5.1252534 2324.2286 2324.2286 -96.001218 7032.572 36.114926 2.4233829 509.29065 Loop time of 9.53674e-07 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4700 ave 4700 max 4700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54125 ave 54125 max 54125 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108250 ave 108250 max 108250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108250 Ave neighs/atom = 132.659 Neighbor list builds = 0 Dangerous builds = 0 816 -2879.54683954982 eV 2.42338288376448 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01