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 -40.7233 0) to (28.7937 40.7233 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.51666 3.59298 4.03192 Created 409 atoms create_atoms CPU = 0.000235081 secs 409 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.51666 3.59298 4.03192 Created 409 atoms create_atoms CPU = 0.000119925 secs 409 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXK9tuhw/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXK9tuhw/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 = 9 24 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 7 atoms, new total = 811 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 = 9 24 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) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3396.9458 0 -3396.9458 36260.146 19 0 -3456.4295 0 -3456.4295 -1608.5101 Loop time of 0.495899 on 1 procs for 19 steps with 811 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3396.9458009 -3456.42616685 -3456.42951954 Force two-norm initial, final = 130.181 0.230825 Force max component initial, final = 36.9229 0.0629021 Final line search alpha, max atom move = 1 0.0629021 Iterations, force evaluations = 19 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49411 | 0.49411 | 0.49411 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007024 | | | 0.14 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5547 ave 5547 max 5547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54369 ave 54369 max 54369 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108738 ave 108738 max 108738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108738 Ave neighs/atom = 134.079 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.61 | 12.61 | 12.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -3456.4295 0 -3456.4295 -1608.5101 9455.4393 21 0 -3456.4496 0 -3456.4496 1607.8329 9437.4619 Loop time of 0.0482719 on 1 procs for 2 steps with 811 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3456.42951954 -3456.44939378 -3456.4496188 Force two-norm initial, final = 29.4552 0.559863 Force max component initial, final = 23.7407 0.504722 Final line search alpha, max atom move = 0.000344214 0.000173733 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047863 | 0.047863 | 0.047863 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003035 | | | 0.63 Nlocal: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5542 ave 5542 max 5542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53295 ave 53295 max 53295 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106590 ave 106590 max 106590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106590 Ave neighs/atom = 131.43 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 = 9 24 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) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3456.4496 0 -3456.4496 1607.8329 Loop time of 1.19209e-06 on 1 procs for 0 steps with 811 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: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5542 ave 5542 max 5542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53414 ave 53414 max 53414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106828 ave 106828 max 106828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106828 Ave neighs/atom = 131.724 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) = 11.49 | 11.49 | 11.49 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 -3456.4496 -3456.4496 28.772058 81.44652 4.0272793 1607.8329 1607.8329 85.621191 4746.4055 -8.5279276 2.2752434 506.48241 Loop time of 9.53674e-07 on 1 procs for 0 steps with 811 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: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5542 ave 5542 max 5542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53414 ave 53414 max 53414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106828 ave 106828 max 106828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106828 Ave neighs/atom = 131.724 Neighbor list builds = 0 Dangerous builds = 0 811 -3456.44961880158 eV 2.27524343988012 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00