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 -40.12 0) to (9.45569 40.12 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.29804 4.86268 4.03192 Created 134 atoms create_atoms CPU = 0.000277042 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.29804 4.86268 4.03192 Created 134 atoms create_atoms CPU = 0.000130892 secs 134 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqQVz2S/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqQVz2S/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 = 3 23 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 4 atoms, new total = 264 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 = 3 23 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) = 10.79 | 10.79 | 10.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1046.6404 0 -1046.6404 132805.01 54 0 -1126.9825 0 -1126.9825 3978.4226 Loop time of 0.461801 on 1 procs for 54 steps with 264 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 = -1046.64036529 -1126.98176817 -1126.98253195 Force two-norm initial, final = 230.68 0.0943152 Force max component initial, final = 60.732 0.0199442 Final line search alpha, max atom move = 1 0.0199442 Iterations, force evaluations = 54 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45915 | 0.45915 | 0.45915 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017111 | 0.0017111 | 0.0017111 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009444 | | | 0.20 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35592 ave 35592 max 35592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35592 Ave neighs/atom = 134.818 Neighbor list builds = 0 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -1126.9825 0 -1126.9825 3978.4226 3059.1159 60 0 -1127.0399 0 -1127.0399 6022.8329 3055.4093 Loop time of 0.0365839 on 1 procs for 6 steps with 264 atoms 109.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1126.98253195 -1127.03991169 -1127.03991718 Force two-norm initial, final = 19.3862 0.25472 Force max component initial, final = 16.7541 0.158654 Final line search alpha, max atom move = 0.0201685 0.00319982 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036127 | 0.036127 | 0.036127 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003374 | | | 0.92 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2780 ave 2780 max 2780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16902 ave 16902 max 16902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33804 ave 33804 max 33804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33804 Ave neighs/atom = 128.045 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 = 3 23 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) = 9.666 | 9.666 | 9.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1127.0399 0 -1127.0399 6022.8329 Loop time of 9.53674e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2792 ave 2792 max 2792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16818 ave 16818 max 16818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33636 ave 33636 max 33636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33636 Ave neighs/atom = 127.409 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) = 9.666 | 9.666 | 9.666 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 -1127.0399 -1127.0399 9.410763 80.239923 4.0462625 6022.8329 6022.8329 81.088498 17903.92 83.490137 2.3795059 232.50366 Loop time of 1.90735e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2792 ave 2792 max 2792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16818 ave 16818 max 16818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33636 ave 33636 max 33636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33636 Ave neighs/atom = 127.409 Neighbor list builds = 0 Dangerous builds = 0 264 -1127.0399171753 eV 2.37950592842026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00