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 -58.3948 0) to (20.6444 58.3948 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63029 6.193 5.0823 Created 530 atoms create_atoms CPU = 0.000364065 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63029 6.193 5.0823 Created 530 atoms create_atoms CPU = 0.000258923 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXats0Do/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXats0Do/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 = 6 34 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 10 atoms, new total = 1050 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 = 6 34 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) = 13.47 | 13.47 | 13.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4450.242 0 -4450.242 11426.051 69 0 -4478.3197 0 -4478.3197 -6749.0165 Loop time of 2.52932 on 1 procs for 69 steps with 1050 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 = -4450.24195052 -4478.31571575 -4478.31968504 Force two-norm initial, final = 61.3284 0.197746 Force max component initial, final = 16.5932 0.0468147 Final line search alpha, max atom move = 1 0.0468147 Iterations, force evaluations = 69 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5139 | 2.5139 | 2.5139 | 0.0 | 99.39 Neigh | 0.006757 | 0.006757 | 0.006757 | 0.0 | 0.27 Comm | 0.0053072 | 0.0053072 | 0.0053072 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003314 | | | 0.13 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69876 ave 69876 max 69876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139752 ave 139752 max 139752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139752 Ave neighs/atom = 133.097 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.47 | 13.47 | 13.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -4478.3197 0 -4478.3197 -6749.0165 12253.684 76 0 -4478.626 0 -4478.626 656.65745 12196.976 Loop time of 0.202483 on 1 procs for 7 steps with 1050 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4478.31968504 -4478.62500125 -4478.62601522 Force two-norm initial, final = 106.458 1.27443 Force max component initial, final = 103.597 1.00211 Final line search alpha, max atom move = 0.000269611 0.00027018 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20096 | 0.20096 | 0.20096 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001179 | | | 0.58 Nlocal: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6339 ave 6339 max 6339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69890 ave 69890 max 69890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139780 ave 139780 max 139780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139780 Ave neighs/atom = 133.124 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 = 6 34 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) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4478.626 0 -4478.626 656.65745 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1050 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: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6399 ave 6399 max 6399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69928 ave 69928 max 69928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139856 ave 139856 max 139856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139856 Ave neighs/atom = 133.196 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) = 12.35 | 12.35 | 12.35 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 -4478.626 -4478.626 20.513955 116.78956 5.0909492 656.65745 656.65745 97.51405 1740.5988 131.85951 2.3702407 507.65 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1050 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: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6399 ave 6399 max 6399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69928 ave 69928 max 69928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139856 ave 139856 max 139856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139856 Ave neighs/atom = 133.196 Neighbor list builds = 0 Dangerous builds = 0 1050 -4478.62601522127 eV 2.37024069929323 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02