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 -63.9456 0) to (36.9169 63.9456 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67952 5.73838 6.27002 Created 1250 atoms create_atoms CPU = 0.000833988 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67952 5.73838 6.27002 Created 1250 atoms create_atoms CPU = 0.000725031 secs 1250 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXZVWL9/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXZVWL9/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 = 11 37 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 28 atoms, new total = 2472 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 = 11 37 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) = 18.41 | 18.41 | 18.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8686.9494 0 -8686.9494 1381.8354 44 0 -8724.1016 0 -8724.1016 -8680.0171 Loop time of 3.72883 on 1 procs for 44 steps with 2472 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8686.94942161 -8724.09344256 -8724.10162675 Force two-norm initial, final = 47.3756 0.255254 Force max component initial, final = 8.27889 0.0302739 Final line search alpha, max atom move = 1 0.0302739 Iterations, force evaluations = 44 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7122 | 3.7122 | 3.7122 | 0.0 | 99.56 Neigh | 0.007529 | 0.007529 | 0.007529 | 0.0 | 0.20 Comm | 0.0051839 | 0.0051839 | 0.0051839 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003874 | | | 0.10 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10072 ave 10072 max 10072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163507 ave 163507 max 163507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327014 ave 327014 max 327014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327014 Ave neighs/atom = 132.287 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.42 | 18.42 | 18.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -8724.1016 0 -8724.1016 -8680.0171 29602.943 48 0 -8724.3928 0 -8724.3928 -2677.0336 29472.423 Loop time of 0.393542 on 1 procs for 4 steps with 2472 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8724.10162675 -8724.39250609 -8724.39275738 Force two-norm initial, final = 183.316 0.305264 Force max component initial, final = 142.563 0.072508 Final line search alpha, max atom move = 0.000348443 2.52649e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39166 | 0.39166 | 0.39166 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001461 | | | 0.37 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10078 ave 10078 max 10078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163601 ave 163601 max 163601 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327202 ave 327202 max 327202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327202 Ave neighs/atom = 132.363 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 = 11 37 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) = 17.29 | 17.29 | 17.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8724.3928 0 -8724.3928 -2677.0336 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10081 ave 10081 max 10081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163646 ave 163646 max 163646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327292 ave 327292 max 327292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327292 Ave neighs/atom = 132.4 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) = 17.29 | 17.29 | 17.29 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 -8724.3928 -8724.3928 36.850459 127.89114 6.2536345 -2677.0336 -2677.0336 -3.9345781 -8025.697 -1.469261 2.3189413 971.21676 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2472 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 | | 1.907e-06 | | |100.00 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10081 ave 10081 max 10081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163646 ave 163646 max 163646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327292 ave 327292 max 327292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327292 Ave neighs/atom = 132.4 Neighbor list builds = 0 Dangerous builds = 0 2472 -8724.39275738364 eV 2.3189413492456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04