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 = 4.05 4.05 4.05 Created orthogonal box = (0 -57.2797 0) to (28.6378 57.2797 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58205 4.58205 4.05 Created 402 atoms create_atoms CPU = 0.00019002 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58205 4.58205 4.05 Created 402 atoms create_atoms CPU = 7.60555e-05 secs 402 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoMtWlT/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXoMtWlT/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 33 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 8 atoms, new total = 796 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 33 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) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2640.8454 0 -2640.8454 6013.0295 28 0 -2660.8912 0 -2660.8912 -1277.877 Loop time of 0.570271 on 1 procs for 28 steps with 796 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2640.84542037 -2660.88883594 -2660.89122468 Force two-norm initial, final = 21.9479 0.131774 Force max component initial, final = 5.51425 0.0197584 Final line search alpha, max atom move = 1 0.0197584 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56789 | 0.56789 | 0.56789 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009794 | | | 0.17 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5174 ave 5174 max 5174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31116 ave 31116 max 31116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62232 ave 62232 max 62232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62232 Ave neighs/atom = 78.1809 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -2660.8912 0 -2660.8912 -1277.877 13286.956 31 0 -2660.906 0 -2660.906 -78.108734 13266.282 Loop time of 0.089524 on 1 procs for 3 steps with 796 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2660.89122468 -2660.90552466 -2660.90600943 Force two-norm initial, final = 17.1596 0.137696 Force max component initial, final = 16.0939 0.0251412 Final line search alpha, max atom move = 0.000260446 6.54792e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088766 | 0.088766 | 0.088766 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005772 | | | 0.64 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5174 ave 5174 max 5174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31516 ave 31516 max 31516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63032 ave 63032 max 63032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63032 Ave neighs/atom = 79.1859 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 33 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) = 10.51 | 10.51 | 10.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2660.906 0 -2660.906 -78.108734 Loop time of 1.90735e-06 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5174 ave 5174 max 5174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31552 ave 31552 max 31552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63104 ave 63104 max 63104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63104 Ave neighs/atom = 79.2764 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) = 10.51 | 10.51 | 10.51 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 -2660.906 -2660.906 28.650477 114.55938 4.0419109 -78.108734 -78.108734 -1.3659679 -232.50735 -0.45288521 2.5224007 238.34845 Loop time of 2.14577e-06 on 1 procs for 0 steps with 796 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 | | 2.146e-06 | | |100.00 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5174 ave 5174 max 5174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31552 ave 31552 max 31552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63104 ave 63104 max 63104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63104 Ave neighs/atom = 79.2764 Neighbor list builds = 0 Dangerous builds = 0 796 -2660.90600942575 eV 2.52240067808747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00