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 = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -38.3741 0) to (27.1321 38.3741 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.18801 6.0585 5.0823 Created 458 atoms create_atoms CPU = 0.000427008 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.18801 6.0585 5.0823 Created 458 atoms create_atoms CPU = 0.000286818 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXaD1DsX/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXaD1DsX/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 = 8 22 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 6 atoms, new total = 910 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 = 8 22 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) = 12.94 | 12.94 | 12.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3776.4758 0 -3776.4758 58187.098 156 0 -3875.7162 0 -3875.7162 828.04218 Loop time of 5.70479 on 1 procs for 156 steps with 910 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 = -3776.47575948 -3875.712546 -3875.71615083 Force two-norm initial, final = 165.56 0.191489 Force max component initial, final = 41.0393 0.0443262 Final line search alpha, max atom move = 1 0.0443262 Iterations, force evaluations = 156 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6763 | 5.6763 | 5.6763 | 0.0 | 99.50 Neigh | 0.0096021 | 0.0096021 | 0.0096021 | 0.0 | 0.17 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007516 | | | 0.13 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5598 ave 5598 max 5598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60222 ave 60222 max 60222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120444 ave 120444 max 120444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120444 Ave neighs/atom = 132.356 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 : 156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.94 | 12.94 | 12.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156 0 -3875.7162 0 -3875.7162 828.04218 10583.067 159 0 -3875.7719 0 -3875.7719 -3957.5541 10614.407 Loop time of 0.121879 on 1 procs for 3 steps with 910 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3875.71615083 -3875.77145495 -3875.77191217 Force two-norm initial, final = 52.2757 0.206762 Force max component initial, final = 40.2318 0.0416558 Final line search alpha, max atom move = 0.000421928 1.75757e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12095 | 0.12095 | 0.12095 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007281 | | | 0.60 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527 ave 5527 max 5527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60198 ave 60198 max 60198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120396 ave 120396 max 120396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120396 Ave neighs/atom = 132.303 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 = 8 22 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) = 11.81 | 11.81 | 11.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3875.7719 0 -3875.7719 -3957.5541 Loop time of 9.53674e-07 on 1 procs for 0 steps with 910 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: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60182 ave 60182 max 60182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120364 ave 120364 max 120364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120364 Ave neighs/atom = 132.268 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) = 11.81 | 11.81 | 11.81 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 -3875.7719 -3875.7719 27.160689 76.748242 5.0919779 -3957.5541 -3957.5541 -0.20880043 -11868.914 -3.5393934 2.3809416 1090.1607 Loop time of 9.53674e-07 on 1 procs for 0 steps with 910 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: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60182 ave 60182 max 60182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120364 ave 120364 max 120364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120364 Ave neighs/atom = 132.268 Neighbor list builds = 0 Dangerous builds = 0 910 -3875.77191216872 eV 2.3809416297706 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06