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 -33.7363 0) to (41.3149 33.7363 6.98349) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7217 4.33716 4.65566 Created 845 atoms create_atoms CPU = 0.00048399 secs 845 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7217 4.33716 4.65566 Created 845 atoms create_atoms CPU = 0.000343084 secs 845 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLRbiuq/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLRbiuq/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 20 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 23 atoms, new total = 1667 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 20 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) = 15.85 | 15.85 | 15.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6745.9568 0 -6745.9568 80566.525 111 0 -7099.5527 0 -7099.5527 -4267.8405 Loop time of 6.3122 on 1 procs for 111 steps with 1667 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 = -6745.95683285 -7099.54651716 -7099.55271004 Force two-norm initial, final = 546.899 0.312871 Force max component initial, final = 107.771 0.0858673 Final line search alpha, max atom move = 1 0.0858673 Iterations, force evaluations = 111 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2766 | 6.2766 | 6.2766 | 0.0 | 99.44 Neigh | 0.019586 | 0.019586 | 0.019586 | 0.0 | 0.31 Comm | 0.0083337 | 0.0083337 | 0.0083337 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007676 | | | 0.12 Nlocal: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6437 ave 6437 max 6437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107224 ave 107224 max 107224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214448 ave 214448 max 214448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214448 Ave neighs/atom = 128.643 Neighbor list builds = 3 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.85 | 15.85 | 15.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -7099.5527 0 -7099.5527 -4267.8405 19467.363 115 0 -7099.6781 0 -7099.6781 -340.15729 19421.82 Loop time of 0.201091 on 1 procs for 4 steps with 1667 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7099.55271004 -7099.67792098 -7099.67810893 Force two-norm initial, final = 96.3219 0.357361 Force max component initial, final = 95.0361 0.0889009 Final line search alpha, max atom move = 0.000250715 2.22888e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19996 | 0.19996 | 0.19996 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008879 | | | 0.44 Nlocal: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6438 ave 6438 max 6438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107354 ave 107354 max 107354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214708 ave 214708 max 214708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214708 Ave neighs/atom = 128.799 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 20 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) = 14.73 | 14.73 | 14.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7099.6781 0 -7099.6781 -340.15729 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1667 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: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6440 ave 6440 max 6440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107824 ave 107824 max 107824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215648 ave 215648 max 215648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215648 Ave neighs/atom = 129.363 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) = 14.73 | 14.73 | 14.73 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 -7099.6781 -7099.6781 41.329046 67.472649 6.9647701 -340.15729 -340.15729 -2.7712881 -1013.3934 -4.3071904 2.3090732 2108.4671 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1667 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: 1667 ave 1667 max 1667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6440 ave 6440 max 6440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107824 ave 107824 max 107824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215648 ave 215648 max 215648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215648 Ave neighs/atom = 129.363 Neighbor list builds = 0 Dangerous builds = 0 1667 -7099.67810892751 eV 2.30907315915246 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06