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 -36.6526 0) to (31.739 36.6526 6.22452) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69674 5.63831 6.22452 Created 629 atoms create_atoms CPU = 0.000467777 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69674 5.63831 6.22452 Created 630 atoms create_atoms CPU = 0.000334024 secs 630 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX61ZrC4/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX61ZrC4/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 = 10 21 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 33 atoms, new total = 1226 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 = 10 21 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) = 13.84 | 13.84 | 13.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5166.1223 0 -5166.1223 3837.9336 106 0 -5210.2904 0 -5210.2904 -19974.361 Loop time of 5.19097 on 1 procs for 106 steps with 1226 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 = -5166.12227963 -5210.28583299 -5210.29036402 Force two-norm initial, final = 62.1198 0.273038 Force max component initial, final = 19.2136 0.04851 Final line search alpha, max atom move = 1 0.04851 Iterations, force evaluations = 106 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1666 | 5.1666 | 5.1666 | 0.0 | 99.53 Neigh | 0.0096111 | 0.0096111 | 0.0096111 | 0.0 | 0.19 Comm | 0.008172 | 0.008172 | 0.008172 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006587 | | | 0.13 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5786 ave 5786 max 5786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80658 ave 80658 max 80658 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161316 ave 161316 max 161316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161316 Ave neighs/atom = 131.579 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.85 | 13.85 | 13.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -5210.2904 0 -5210.2904 -19974.361 14482.155 112 0 -5210.9062 0 -5210.9062 -6451.097 14358.234 Loop time of 0.193835 on 1 procs for 6 steps with 1226 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5210.29036402 -5210.90535125 -5210.90624681 Force two-norm initial, final = 199.922 0.438433 Force max component initial, final = 149.996 0.0569006 Final line search alpha, max atom move = 0.000238149 1.35508e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19253 | 0.19253 | 0.19253 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00102 | | | 0.53 Nlocal: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5773 ave 5773 max 5773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80570 ave 80570 max 80570 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161140 ave 161140 max 161140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161140 Ave neighs/atom = 131.436 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 = 10 21 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) = 12.73 | 12.73 | 12.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5210.9062 0 -5210.9062 -6451.097 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5781 ave 5781 max 5781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80702 ave 80702 max 80702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161404 ave 161404 max 161404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161404 Ave neighs/atom = 131.651 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) = 12.73 | 12.73 | 12.73 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 -5210.9062 -5210.9062 31.578012 73.305168 6.2027126 -6451.097 -6451.097 1.9808792 -19351.511 -3.7609096 2.3127206 1014.0449 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1226 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: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5781 ave 5781 max 5781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80702 ave 80702 max 80702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161404 ave 161404 max 161404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161404 Ave neighs/atom = 131.651 Neighbor list builds = 0 Dangerous builds = 0 1226 -5210.90624681279 eV 2.31272059353757 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05