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 = 3.62 3.62 3.62 Created orthogonal box = (0 -37.9705 0) to (46.4997 37.9705 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.91815 5.52246 5.91144 Created 1322 atoms create_atoms CPU = 0.000511885 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91815 5.52246 5.91144 Created 1322 atoms create_atoms CPU = 0.000334978 secs 1322 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcQ3IWU/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXcQ3IWU/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 = 14 22 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 52 atoms, new total = 2592 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 = 14 22 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) = 18.02 | 18.02 | 18.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9089.9721 0 -9089.9721 -2750.3149 63 0 -9129.4055 0 -9129.4055 -16794.6 Loop time of 5.95121 on 1 procs for 63 steps with 2592 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 = -9089.97205152 -9129.39655083 -9129.40552718 Force two-norm initial, final = 26.4589 0.269498 Force max component initial, final = 3.61771 0.0458788 Final line search alpha, max atom move = 1 0.0458788 Iterations, force evaluations = 63 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9188 | 5.9188 | 5.9188 | 0.0 | 99.45 Neigh | 0.020562 | 0.020562 | 0.020562 | 0.0 | 0.35 Comm | 0.0056779 | 0.0056779 | 0.0056779 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0062 | | | 0.10 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170172 ave 170172 max 170172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340344 ave 340344 max 340344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340344 Ave neighs/atom = 131.306 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.05 | 18.05 | 18.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -9129.4055 0 -9129.4055 -16794.6 31312.018 70 0 -9130.8124 0 -9130.8124 -4015.2738 31013.155 Loop time of 0.613473 on 1 procs for 7 steps with 2592 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9129.40552718 -9130.80932945 -9130.81235672 Force two-norm initial, final = 403.143 0.374846 Force max component initial, final = 314.301 0.0627829 Final line search alpha, max atom move = 8.38106e-05 5.26187e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61095 | 0.61095 | 0.61095 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002049 | | | 0.33 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170350 ave 170350 max 170350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340700 ave 340700 max 340700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340700 Ave neighs/atom = 131.443 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 = 14 22 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) = 16.93 | 16.93 | 16.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9130.8124 0 -9130.8124 -4015.2738 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2592 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 | | 1.192e-06 | | |100.00 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170528 ave 170528 max 170528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341056 ave 341056 max 341056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341056 Ave neighs/atom = 131.58 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) = 16.93 | 16.93 | 16.93 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 -9130.8124 -9130.8124 46.339976 75.941001 8.8127984 -4015.2738 -4015.2738 -0.75192301 -12046.118 1.0485306 2.3219561 1414.57 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170528 ave 170528 max 170528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341056 ave 341056 max 341056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341056 Ave neighs/atom = 131.58 Neighbor list builds = 0 Dangerous builds = 0 2592 -9130.81235671876 eV 2.32195613269192 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06