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 -65.1636 0) to (46.0751 65.1636 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25711 6.03333 5.11945 Created 1298 atoms create_atoms CPU = 0.000730038 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25711 6.03333 5.11945 Created 1298 atoms create_atoms CPU = 0.000577211 secs 1298 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXx07ewP/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXx07ewP/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 = 14 38 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 14 atoms, new total = 2582 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 = 14 38 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) = 18.54 | 18.54 | 18.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9056.7909 0 -9056.7909 7809.4618 73 0 -9120.9874 0 -9120.9874 -1572.953 Loop time of 7.36593 on 1 procs for 73 steps with 2582 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 = -9056.79094764 -9120.97892609 -9120.98735112 Force two-norm initial, final = 66.5387 0.252644 Force max component initial, final = 12.9821 0.0333921 Final line search alpha, max atom move = 1 0.0333921 Iterations, force evaluations = 73 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3413 | 7.3413 | 7.3413 | 0.0 | 99.67 Neigh | 0.007164 | 0.007164 | 0.007164 | 0.0 | 0.10 Comm | 0.010086 | 0.010086 | 0.010086 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00736 | | | 0.10 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10438 ave 10438 max 10438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171120 ave 171120 max 171120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 342240 ave 342240 max 342240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342240 Ave neighs/atom = 132.548 Neighbor list builds = 1 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.55 | 18.55 | 18.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -9120.9874 0 -9120.9874 -1572.953 30741.485 74 0 -9120.9956 0 -9120.9956 -565.867 30719.016 Loop time of 0.151738 on 1 procs for 1 steps with 2582 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9120.98735112 -9120.98735112 -9120.99561998 Force two-norm initial, final = 31.8481 1.49368 Force max component initial, final = 23.4885 1.05956 Final line search alpha, max atom move = 4.2574e-05 4.51099e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15097 | 0.15097 | 0.15097 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005665 | | | 0.37 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10431 ave 10431 max 10431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171616 ave 171616 max 171616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343232 ave 343232 max 343232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343232 Ave neighs/atom = 132.933 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 = 14 38 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) = 17.42 | 17.42 | 17.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9120.9956 0 -9120.9956 -565.867 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10431 ave 10431 max 10431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171622 ave 171622 max 171622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343244 ave 343244 max 343244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343244 Ave neighs/atom = 132.937 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) = 17.42 | 17.42 | 17.42 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 -9120.9956 -9120.9956 46.058979 130.32724 5.1174994 -565.867 -565.867 53.273078 -1695.6327 -55.241383 2.4012333 1315.2309 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10431 ave 10431 max 10431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171622 ave 171622 max 171622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343244 ave 343244 max 343244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343244 Ave neighs/atom = 132.937 Neighbor list builds = 0 Dangerous builds = 0 2582 -9120.99561997898 eV 2.40123328351502 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07