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 = 2.851 2.851 2.851 Created orthogonal box = (0 -46.3261 0) to (16.3777 46.3261 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46666 4.91307 4.03192 Created 265 atoms create_atoms CPU = 0.000253916 secs 265 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46666 4.91307 4.03192 Created 265 atoms create_atoms CPU = 0.000139952 secs 265 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVS5kft/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVS5kft/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 = 5 27 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 4 atoms, new total = 526 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 = 5 27 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) = 11.53 | 11.53 | 11.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2134.1478 0 -2134.1478 69522.396 31 0 -2244.0929 0 -2244.0929 9.0737942 Loop time of 0.534163 on 1 procs for 31 steps with 526 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2134.14783434 -2244.0907126 -2244.09292778 Force two-norm initial, final = 363.712 0.20391 Force max component initial, final = 169.088 0.0525637 Final line search alpha, max atom move = 1 0.0525637 Iterations, force evaluations = 31 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53198 | 0.53198 | 0.53198 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008235 | | | 0.15 Nlocal: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3978 ave 3978 max 3978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35398 ave 35398 max 35398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70796 ave 70796 max 70796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70796 Ave neighs/atom = 134.593 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.53 | 11.53 | 11.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -2244.0929 0 -2244.0929 9.0737942 6118.1736 34 0 -2244.1062 0 -2244.1062 1252.4572 6113.7038 Loop time of 0.0669169 on 1 procs for 3 steps with 526 atoms 104.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2244.09292778 -2244.10614612 -2244.10618986 Force two-norm initial, final = 14.6891 0.226469 Force max component initial, final = 14.3098 0.0564281 Final line search alpha, max atom move = 0.000995318 5.61639e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066316 | 0.066316 | 0.066316 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004539 | | | 0.68 Nlocal: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3970 ave 3970 max 3970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34382 ave 34382 max 34382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68764 ave 68764 max 68764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68764 Ave neighs/atom = 130.73 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 = 5 27 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) = 10.4 | 10.4 | 10.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2244.1062 0 -2244.1062 1252.4572 Loop time of 9.53674e-07 on 1 procs for 0 steps with 526 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: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3978 ave 3978 max 3978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68888 ave 68888 max 68888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68888 Ave neighs/atom = 130.966 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) = 10.4 | 10.4 | 10.4 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 -2244.1062 -2244.1062 16.350896 92.6522 4.0355907 1252.4572 1252.4572 9.2312732 3743.9808 4.1596228 2.2960324 378.08044 Loop time of 9.53674e-07 on 1 procs for 0 steps with 526 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: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3978 ave 3978 max 3978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34444 ave 34444 max 34444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68888 ave 68888 max 68888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68888 Ave neighs/atom = 130.966 Neighbor list builds = 0 Dangerous builds = 0 526 -2244.10618986401 eV 2.29603243985388 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00