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 -45.9738 0) to (22.9855 45.9738 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.88985 3.88985 2.851 Created 261 atoms create_atoms CPU = 0.000231028 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.88985 3.88985 2.851 Created 261 atoms create_atoms CPU = 8.58307e-05 secs 261 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXR0pgat/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXR0pgat/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 27 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 = 514 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 27 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) = 11.37 | 11.37 | 11.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2153.4423 0 -2153.4423 24123.628 79 0 -2192.1674 0 -2192.1674 -12736.815 Loop time of 1.37355 on 1 procs for 79 steps with 514 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2153.44226258 -2192.16553719 -2192.16738079 Force two-norm initial, final = 132.075 0.145117 Force max component initial, final = 69.1507 0.0376053 Final line search alpha, max atom move = 1 0.0376053 Iterations, force evaluations = 79 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3642 | 1.3642 | 1.3642 | 0.0 | 99.32 Neigh | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.16 Comm | 0.004894 | 0.004894 | 0.004894 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002314 | | | 0.17 Nlocal: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208 ave 5208 max 5208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32495 ave 32495 max 32495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64990 ave 64990 max 64990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64990 Ave neighs/atom = 126.44 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.37 | 11.37 | 11.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -2192.1674 0 -2192.1674 -12736.815 6025.4769 87 0 -2192.4018 0 -2192.4018 -23.666878 5978.8513 Loop time of 0.089412 on 1 procs for 8 steps with 514 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2192.16738079 -2192.40155074 -2192.40178023 Force two-norm initial, final = 74.9585 0.339956 Force max component initial, final = 61.6665 0.226011 Final line search alpha, max atom move = 0.00041238 9.32025e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088327 | 0.088327 | 0.088327 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008073 | | | 0.90 Nlocal: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32685 ave 32685 max 32685 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65370 ave 65370 max 65370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65370 Ave neighs/atom = 127.179 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 27 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) = 10.25 | 10.25 | 10.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2192.4018 0 -2192.4018 -23.666878 Loop time of 1.90735e-06 on 1 procs for 0 steps with 514 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: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33302 ave 33302 max 33302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66604 ave 66604 max 66604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66604 Ave neighs/atom = 129.58 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) = 10.25 | 10.25 | 10.25 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 -2192.4018 -2192.4018 22.969863 91.947653 2.8308619 -23.666878 -23.666878 60.523902 -113.84299 -17.68155 2.3192726 272.4129 Loop time of 2.14577e-06 on 1 procs for 0 steps with 514 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 | | 2.146e-06 | | |100.00 Nlocal: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5186 ave 5186 max 5186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33302 ave 33302 max 33302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66604 ave 66604 max 66604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66604 Ave neighs/atom = 129.58 Neighbor list builds = 0 Dangerous builds = 0 514 -2192.40178022782 eV 2.3192726208798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01