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 -51.2329 0) to (12.8072 51.2329 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12289 5.12289 4.05 Created 162 atoms create_atoms CPU = 0.000233173 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12289 5.12289 4.05 Created 162 atoms create_atoms CPU = 7.10487e-05 secs 162 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXA8smBA/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXA8smBA/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 = 4 30 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 = 316 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 = 4 30 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1053.5077 0 -1053.5077 -1964.7009 18 0 -1055.7041 0 -1055.7041 -6159.4148 Loop time of 0.190832 on 1 procs for 18 steps with 316 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1053.50770704 -1055.70339634 -1055.70406894 Force two-norm initial, final = 3.31307 0.0571645 Force max component initial, final = 0.875663 0.0100122 Final line search alpha, max atom move = 1 0.0100122 Iterations, force evaluations = 18 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18984 | 0.18984 | 0.18984 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003798 | | | 0.20 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24528 ave 24528 max 24528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24528 Ave neighs/atom = 77.6203 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -1055.7041 0 -1055.7041 -6159.4148 5314.8269 23 0 -1055.7762 0 -1055.7762 -815.75981 5277.309 Loop time of 0.042532 on 1 procs for 5 steps with 316 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1055.70406894 -1055.77588885 -1055.77622803 Force two-norm initial, final = 28.1341 0.188977 Force max component initial, final = 21.2154 0.115919 Final line search alpha, max atom move = 0.00126537 0.000146681 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041998 | 0.041998 | 0.041998 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004082 | | | 0.96 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3010 ave 3010 max 3010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12380 ave 12380 max 12380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24760 ave 24760 max 24760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24760 Ave neighs/atom = 78.3544 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 = 4 30 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) = 9.534 | 9.534 | 9.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1055.7762 0 -1055.7762 -815.75981 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12636 ave 12636 max 12636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 79.9747 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) = 9.534 | 9.534 | 9.534 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 -1055.7762 -1055.7762 12.773317 102.46588 4.0320842 -815.75981 -815.75981 -34.900749 -2377.3416 -35.03706 2.5340916 205.62559 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12636 ave 12636 max 12636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25272 ave 25272 max 25272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25272 Ave neighs/atom = 79.9747 Neighbor list builds = 0 Dangerous builds = 0 316 -1055.77622802716 eV 2.53409163459724 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00