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 -54.6644 0) to (38.651 54.6644 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10279 5.27429 5.11945 Created 916 atoms create_atoms CPU = 0.000442028 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.10279 5.27429 5.11945 Created 916 atoms create_atoms CPU = 0.000312805 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXE6nANu/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXE6nANu/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 = 12 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 24 atoms, new total = 1808 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 = 12 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) = 16.12 | 16.12 | 16.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6339.5754 0 -6339.5754 4918.6626 71 0 -6386.1516 0 -6386.1516 -8572.4385 Loop time of 4.91567 on 1 procs for 71 steps with 1808 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 = -6339.57542976 -6386.14638869 -6386.15158817 Force two-norm initial, final = 44.0716 0.20244 Force max component initial, final = 7.56614 0.0328035 Final line search alpha, max atom move = 1 0.0328035 Iterations, force evaluations = 71 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8914 | 4.8914 | 4.8914 | 0.0 | 99.51 Neigh | 0.010805 | 0.010805 | 0.010805 | 0.0 | 0.22 Comm | 0.0078628 | 0.0078628 | 0.0078628 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005566 | | | 0.11 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8578 ave 8578 max 8578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119820 ave 119820 max 119820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239640 ave 239640 max 239640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239640 Ave neighs/atom = 132.544 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.14 | 16.14 | 16.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -6386.1516 0 -6386.1516 -8572.4385 21633.128 75 0 -6386.4715 0 -6386.4715 -990.93182 21512.664 Loop time of 0.297815 on 1 procs for 4 steps with 1808 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6386.15158817 -6386.47143983 -6386.47145616 Force two-norm initial, final = 161.331 0.24415 Force max component initial, final = 119.016 0.0611448 Final line search alpha, max atom move = 0.0018127 0.000110837 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29622 | 0.29622 | 0.29622 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001214 | | | 0.41 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8565 ave 8565 max 8565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119812 ave 119812 max 119812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239624 ave 239624 max 239624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239624 Ave neighs/atom = 132.535 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 = 12 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) = 15.01 | 15.01 | 15.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6386.4715 0 -6386.4715 -990.93182 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8586 ave 8586 max 8586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119860 ave 119860 max 119860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239720 ave 239720 max 239720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239720 Ave neighs/atom = 132.588 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) = 15.01 | 15.01 | 15.01 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 -6386.4715 -6386.4715 38.536787 109.32884 5.1060367 -990.93182 -990.93182 3.2290015 -2971.4826 -4.5418828 2.3693453 732.58801 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8586 ave 8586 max 8586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119860 ave 119860 max 119860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239720 ave 239720 max 239720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239720 Ave neighs/atom = 132.588 Neighbor list builds = 0 Dangerous builds = 0 1808 -6386.47145615511 eV 2.36934533177274 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05