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 -43.4268 0) to (53.1823 43.4268 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09968 5.35354 5.86854 Created 1757 atoms create_atoms CPU = 0.000496864 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09968 5.35354 5.86854 Created 1757 atoms create_atoms CPU = 0.000378132 secs 1757 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXn5iKsr/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXn5iKsr/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 = 16 25 3 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 34 atoms, new total = 3480 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 = 16 25 3 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) = 20.99 | 20.99 | 20.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14522.008 0 -14522.008 37734.189 60 0 -14823.35 0 -14823.35 -6726.9291 Loop time of 7.44205 on 1 procs for 60 steps with 3480 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 = -14522.0077451 -14823.3355775 -14823.3497947 Force two-norm initial, final = 291.228 0.457438 Force max component initial, final = 29.9724 0.100866 Final line search alpha, max atom move = 1 0.100866 Iterations, force evaluations = 60 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.402 | 7.402 | 7.402 | 0.0 | 99.46 Neigh | 0.025666 | 0.025666 | 0.025666 | 0.0 | 0.34 Comm | 0.0066183 | 0.0066183 | 0.0066183 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007752 | | | 0.10 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9676 ave 9676 max 9676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230791 ave 230791 max 230791 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461582 ave 461582 max 461582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461582 Ave neighs/atom = 132.639 Neighbor list builds = 2 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.01 | 21.01 | 21.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -14823.35 0 -14823.35 -6726.9291 40660.815 63 0 -14823.553 0 -14823.553 -2324.5472 40549.224 Loop time of 0.459147 on 1 procs for 3 steps with 3480 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14823.3497947 -14823.5457918 -14823.5530897 Force two-norm initial, final = 182.441 0.491292 Force max component initial, final = 157.327 0.086213 Final line search alpha, max atom move = 4.69166e-05 4.04483e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45727 | 0.45727 | 0.45727 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001517 | | | 0.33 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9692 ave 9692 max 9692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230874 ave 230874 max 230874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461748 ave 461748 max 461748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461748 Ave neighs/atom = 132.686 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 = 16 25 3 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) = 19.88 | 19.88 | 19.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14823.553 0 -14823.553 -2324.5472 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3480 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 | | 1.192e-06 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230991 ave 230991 max 230991 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461982 ave 461982 max 461982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461982 Ave neighs/atom = 132.753 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) = 19.88 | 19.88 | 19.88 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 -14823.553 -14823.553 53.057866 86.853577 8.7992379 -2324.5472 -2324.5472 2.1783118 -6975.4251 -0.39482752 2.3242204 1429.2592 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3480 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: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230991 ave 230991 max 230991 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461982 ave 461982 max 461982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461982 Ave neighs/atom = 132.753 Neighbor list builds = 0 Dangerous builds = 0 3480 -14823.5530896643 eV 2.32422042257804 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08