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 -43.428 0) to (21.7126 43.428 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.74354 3.74354 2.851 Created 234 atoms create_atoms CPU = 0.000159025 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.74354 3.74354 2.851 Created 234 atoms create_atoms CPU = 4.91142e-05 secs 234 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWaBjZH/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWaBjZH/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 = 7 25 1 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 = 460 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 = 7 25 1 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) = 11.22 | 11.22 | 11.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1938.2732 0 -1938.2732 22995.398 69 0 -1961.0112 0 -1961.0112 -6900.3092 Loop time of 1.11141 on 1 procs for 69 steps with 460 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1938.27319509 -1961.01010741 -1961.01121198 Force two-norm initial, final = 54.0805 0.136237 Force max component initial, final = 13.9549 0.0467896 Final line search alpha, max atom move = 1 0.0467896 Iterations, force evaluations = 69 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1054 | 1.1054 | 1.1054 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040195 | 0.0040195 | 0.0040195 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001947 | | | 0.18 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4772 ave 4772 max 4772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30786 ave 30786 max 30786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61572 ave 61572 max 61572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61572 Ave neighs/atom = 133.852 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.22 | 11.22 | 11.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -1961.0112 0 -1961.0112 -6900.3092 5376.5989 75 0 -1961.1287 0 -1961.1287 3097.4905 5344.3272 Loop time of 0.082557 on 1 procs for 6 steps with 460 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1961.01121198 -1961.12865942 -1961.1286724 Force two-norm initial, final = 52.5145 0.235575 Force max component initial, final = 40.546 0.0912387 Final line search alpha, max atom move = 0.00200168 0.000182631 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081558 | 0.081558 | 0.081558 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007539 | | | 0.91 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29754 ave 29754 max 29754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 129.365 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 = 7 25 1 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) = 10.1 | 10.1 | 10.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1961.1287 0 -1961.1287 3097.4905 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30102 ave 30102 max 30102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60204 ave 60204 max 60204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60204 Ave neighs/atom = 130.878 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) = 10.1 | 10.1 | 10.1 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 -1961.1287 -1961.1287 21.683003 86.855945 2.8377496 3097.4905 3097.4905 12.991553 9252.2546 27.225344 2.311372 233.07255 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4754 ave 4754 max 4754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30102 ave 30102 max 30102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60204 ave 60204 max 60204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60204 Ave neighs/atom = 130.878 Neighbor list builds = 0 Dangerous builds = 0 460 -1961.12867239556 eV 2.31137200702487 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01