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 -53.1859 0) to (43.4232 53.1859 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.35354 5.09968 5.86854 Created 1756 atoms create_atoms CPU = 0.000738859 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.35354 5.09968 5.86854 Created 1756 atoms create_atoms CPU = 0.000597 secs 1756 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWxNL9q/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXWxNL9q/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 = 13 31 3 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 40 atoms, new total = 3472 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 = 13 31 3 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) = 21.05 | 21.05 | 21.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14698.644 0 -14698.644 5231.1689 31 0 -14780.003 0 -14780.003 -8576.2678 Loop time of 3.40022 on 1 procs for 31 steps with 3472 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 = -14698.6439592 -14779.9896746 -14780.0031296 Force two-norm initial, final = 95.7339 0.414437 Force max component initial, final = 16.1167 0.0754873 Final line search alpha, max atom move = 0.356951 0.0269453 Iterations, force evaluations = 31 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3781 | 3.3781 | 3.3781 | 0.0 | 99.35 Neigh | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.44 Comm | 0.0033219 | 0.0033219 | 0.0033219 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003965 | | | 0.12 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9940 ave 9940 max 9940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229929 ave 229929 max 229929 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 459858 ave 459858 max 459858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459858 Ave neighs/atom = 132.448 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.06 | 21.06 | 21.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -14780.003 0 -14780.003 -8576.2678 40660.197 34 0 -14780.359 0 -14780.359 -2195.4201 40497.618 Loop time of 0.287049 on 1 procs for 3 steps with 3472 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14780.0031296 -14780.3572594 -14780.3585271 Force two-norm initial, final = 254.472 5.61912 Force max component initial, final = 183.548 5.3882 Final line search alpha, max atom move = 9.74376e-05 0.000525013 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28588 | 0.28588 | 0.28588 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009208 | | | 0.32 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9950 ave 9950 max 9950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230080 ave 230080 max 230080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460160 ave 460160 max 460160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460160 Ave neighs/atom = 132.535 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 = 13 31 3 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) = 19.94 | 19.94 | 19.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14780.359 0 -14780.359 -2195.4201 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9965 ave 9965 max 9965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230161 ave 230161 max 230161 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460322 ave 460322 max 460322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460322 Ave neighs/atom = 132.581 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) = 19.94 | 19.94 | 19.94 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 -14780.359 -14780.359 43.326454 106.37186 8.7871816 -2195.4201 -2195.4201 60.240895 -6859.292 212.7909 2.2917804 1606.2094 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9965 ave 9965 max 9965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230161 ave 230161 max 230161 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460322 ave 460322 max 460322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460322 Ave neighs/atom = 132.581 Neighbor list builds = 0 Dangerous builds = 0 3472 -14780.3585270932 eV 2.29178035943344 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04