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 -29.6313 0) to (6.98349 29.6313 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65566 4.93807 4.03192 Created 74 atoms create_atoms CPU = 0.000231028 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65566 4.93807 4.03192 Created 74 atoms create_atoms CPU = 7.60555e-05 secs 74 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYcn0wv/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXYcn0wv/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 = 2 17 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 = 144 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 = 2 17 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) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -560.23125 0 -560.23125 155915.81 16 0 -612.94471 0 -612.94471 14178.068 Loop time of 0.0936959 on 1 procs for 16 steps with 144 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -560.231252917 -612.94438575 -612.944710554 Force two-norm initial, final = 207.032 0.0465788 Force max component initial, final = 73.7333 0.0132033 Final line search alpha, max atom move = 1 0.0132033 Iterations, force evaluations = 16 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093039 | 0.093039 | 0.093039 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002215 | | | 0.24 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9744 ave 9744 max 9744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 135.333 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -612.94471 0 -612.94471 14178.068 1668.6507 19 0 -612.95415 0 -612.95415 9124.7216 1673.4558 Loop time of 0.019089 on 1 procs for 3 steps with 144 atoms 104.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -612.944710554 -612.954066042 -612.954145843 Force two-norm initial, final = 9.26717 0.0351273 Force max component initial, final = 6.5528 0.0142398 Final line search alpha, max atom move = 1 0.0142398 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018744 | 0.018744 | 0.018744 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002584 | | | 1.35 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9424 ave 9424 max 9424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18848 ave 18848 max 18848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18848 Ave neighs/atom = 130.889 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 = 2 17 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) = 9.315 | 9.315 | 9.315 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -612.95415 0 -612.95415 9124.7216 Loop time of 9.53674e-07 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18752 ave 18752 max 18752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18752 Ave neighs/atom = 130.222 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) = 9.315 | 9.315 | 9.315 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 -612.95415 -612.95415 6.9935404 59.262601 4.0377224 9124.7216 9124.7216 -13.652907 27401.471 -13.652907 2.2790968 120.71695 Loop time of 9.53674e-07 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18752 ave 18752 max 18752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18752 Ave neighs/atom = 130.222 Neighbor list builds = 0 Dangerous builds = 0 144 -612.95414584302 eV 2.27909675644671 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00