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 -65.8087 0) to (23.2655 65.8087 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.34513 6.97929 5.72756 Created 530 atoms create_atoms CPU = 0.000544071 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.34513 6.97929 5.72756 Created 530 atoms create_atoms CPU = 0.000415087 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXr2kZPm/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXr2kZPm/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 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 8 atoms, new total = 1052 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 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) = 12.32 | 12.32 | 12.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3500.0776 0 -3500.0776 4106.3421 41 0 -3520.1674 0 -3520.1674 -1258.0041 Loop time of 1.2619 on 1 procs for 41 steps with 1052 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3500.07755407 -3520.16407032 -3520.16737683 Force two-norm initial, final = 29.53 0.165595 Force max component initial, final = 10.9877 0.0226475 Final line search alpha, max atom move = 1 0.0226475 Iterations, force evaluations = 41 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2575 | 1.2575 | 1.2575 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024838 | 0.0024838 | 0.0024838 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001896 | | | 0.15 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4969 ave 4969 max 4969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41058 ave 41058 max 41058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82116 ave 82116 max 82116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82116 Ave neighs/atom = 78.057 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -3520.1674 0 -3520.1674 -1258.0041 17538.622 43 0 -3520.185 0 -3520.185 227.25283 17504.899 Loop time of 0.101464 on 1 procs for 2 steps with 1052 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3520.16737683 -3520.18495536 -3520.18499695 Force two-norm initial, final = 25.7704 0.171883 Force max component initial, final = 18.853 0.0304007 Final line search alpha, max atom move = 0.00211423 6.42742e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10079 | 0.10079 | 0.10079 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005183 | | | 0.51 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4985 ave 4985 max 4985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41726 ave 41726 max 41726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83452 ave 83452 max 83452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83452 Ave neighs/atom = 79.327 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 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) = 11.21 | 11.21 | 11.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3520.185 0 -3520.185 227.25283 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4985 ave 4985 max 4985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41914 ave 41914 max 41914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83828 ave 83828 max 83828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83828 Ave neighs/atom = 79.6844 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) = 11.21 | 11.21 | 11.21 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 -3520.185 -3520.185 23.240362 131.6175 5.7227279 227.25283 227.25283 2.7067305 681.83191 -2.7801486 2.6035454 448.80905 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4985 ave 4985 max 4985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41914 ave 41914 max 41914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83828 ave 83828 max 83828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83828 Ave neighs/atom = 79.6844 Neighbor list builds = 0 Dangerous builds = 0 1052 -3520.18499694971 eV 2.60354542137873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01