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 -44.3101 0) to (15.6647 44.3101 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.77121 4.66384 5.0823 Created 306 atoms create_atoms CPU = 0.000205994 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.77121 4.66384 5.0823 Created 306 atoms create_atoms CPU = 9.89437e-05 secs 306 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXd47NSu/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXd47NSu/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 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 = 606 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 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) = 11.82 | 11.82 | 11.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2521.3087 0 -2521.3087 55682.678 38 0 -2579.636 0 -2579.636 591.45467 Loop time of 0.968195 on 1 procs for 38 steps with 606 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2521.30873775 -2579.63373739 -2579.63602344 Force two-norm initial, final = 122.168 0.173195 Force max component initial, final = 30.1456 0.0439335 Final line search alpha, max atom move = 1 0.0439335 Iterations, force evaluations = 38 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96439 | 0.96439 | 0.96439 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024338 | 0.0024338 | 0.0024338 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001369 | | | 0.14 Nlocal: 606 ave 606 max 606 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: 40172 ave 40172 max 40172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80344 ave 80344 max 80344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80344 Ave neighs/atom = 132.581 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.82 | 11.82 | 11.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -2579.636 0 -2579.636 591.45467 7055.2895 40 0 -2579.6502 0 -2579.6502 -2517.3713 7068.8079 Loop time of 0.0549121 on 1 procs for 2 steps with 606 atoms 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2579.63602344 -2579.65011633 -2579.65017147 Force two-norm initial, final = 21.0245 0.445373 Force max component initial, final = 16.205 0.398304 Final line search alpha, max atom move = 0.000952822 0.000379512 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054488 | 0.054488 | 0.054488 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003102 | | | 0.56 Nlocal: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40190 ave 40190 max 40190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80380 ave 80380 max 80380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80380 Ave neighs/atom = 132.64 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 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) = 10.7 | 10.7 | 10.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2579.6502 0 -2579.6502 -2517.3713 Loop time of 1.90735e-06 on 1 procs for 0 steps with 606 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: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40182 ave 40182 max 40182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80364 ave 80364 max 80364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80364 Ave neighs/atom = 132.614 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) = 10.7 | 10.7 | 10.7 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 -2579.6502 -2579.6502 15.681949 88.620125 5.0864383 -2517.3713 -2517.3713 -19.06414 -7442.6989 -90.350747 2.3673822 226.31564 Loop time of 1.90735e-06 on 1 procs for 0 steps with 606 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: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40182 ave 40182 max 40182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80364 ave 80364 max 80364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80364 Ave neighs/atom = 132.614 Neighbor list builds = 0 Dangerous builds = 0 606 -2579.65017146996 eV 2.3673821513184 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01