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 = 3.62 3.62 3.62 Created orthogonal box = (0 -38.6546 0) to (27.3304 38.6546 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.27429 6.10279 5.11945 Created 458 atoms create_atoms CPU = 0.000295877 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.27429 6.10279 5.11945 Created 458 atoms create_atoms CPU = 0.000160933 secs 458 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIolKW3/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXIolKW3/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 23 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 = 908 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 23 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) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3174.1444 0 -3174.1444 12670.316 28 0 -3199.292 0 -3199.292 2262.3517 Loop time of 0.975508 on 1 procs for 28 steps with 908 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3174.14441912 -3199.28983041 -3199.29197314 Force two-norm initial, final = 36.8139 0.133016 Force max component initial, final = 8.60109 0.0290953 Final line search alpha, max atom move = 1 0.0290953 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96891 | 0.96891 | 0.96891 | 0.0 | 99.32 Neigh | 0.003763 | 0.003763 | 0.003763 | 0.0 | 0.39 Comm | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00113 | | | 0.12 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59862 ave 59862 max 59862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119724 ave 119724 max 119724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119724 Ave neighs/atom = 131.855 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -3199.292 0 -3199.292 2262.3517 10816.861 29 0 -3199.2937 0 -3199.2937 1492.1076 10822.927 Loop time of 0.061094 on 1 procs for 1 steps with 908 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3199.29197314 -3199.29197314 -3199.29372074 Force two-norm initial, final = 7.94107 2.87587 Force max component initial, final = 7.5087 2.72308 Final line search alpha, max atom move = 0.000133179 0.000362657 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060762 | 0.060762 | 0.060762 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002449 | | | 0.40 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119648 ave 119648 max 119648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119648 Ave neighs/atom = 131.771 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 23 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) = 11.8 | 11.8 | 11.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3199.2937 0 -3199.2937 1492.1076 Loop time of 1.90735e-06 on 1 procs for 0 steps with 908 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119636 ave 119636 max 119636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119636 Ave neighs/atom = 131.758 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) = 11.8 | 11.8 | 11.8 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 -3199.2937 -3199.2937 27.341806 77.309287 5.1201875 1492.1076 1492.1076 135.54168 4743.9515 -403.17039 2.3251947 672.42466 Loop time of 9.53674e-07 on 1 procs for 0 steps with 908 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119636 ave 119636 max 119636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119636 Ave neighs/atom = 131.758 Neighbor list builds = 0 Dangerous builds = 0 908 -3199.29372073987 eV 2.32519466427293 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01