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 = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -68.7557 0) to (39.694 68.7557 6.22452) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8565 5.25972 6.22452 Created 1466 atoms create_atoms CPU = 0.000596046 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8565 5.25972 6.22452 Created 1466 atoms create_atoms CPU = 0.000513077 secs 1466 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhbqGm2/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXhbqGm2/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 = 12 40 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 30 atoms, new total = 2902 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 = 12 40 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) = 19.56 | 19.56 | 19.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12284.678 0 -12284.678 5807.7307 80 0 -12368.352 0 -12368.352 -10277.452 Loop time of 7.83529 on 1 procs for 80 steps with 2902 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12284.6781984 -12368.3408936 -12368.3520294 Force two-norm initial, final = 113.157 0.388042 Force max component initial, final = 23.3239 0.0859998 Final line search alpha, max atom move = 1 0.0859998 Iterations, force evaluations = 80 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.786 | 7.786 | 7.786 | 0.0 | 99.37 Neigh | 0.029699 | 0.029699 | 0.029699 | 0.0 | 0.38 Comm | 0.01094 | 0.01094 | 0.01094 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008619 | | | 0.11 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11472 ave 11472 max 11472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192626 ave 192626 max 192626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385252 ave 385252 max 385252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385252 Ave neighs/atom = 132.754 Neighbor list builds = 3 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.58 | 19.58 | 19.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -12368.352 0 -12368.352 -10277.452 33975.809 83 0 -12368.591 0 -12368.591 -4693.7138 33857.608 Loop time of 0.412178 on 1 procs for 3 steps with 2902 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 = -12368.3520294 -12368.5914651 -12368.5914881 Force two-norm initial, final = 193.605 0.450913 Force max component initial, final = 144.044 0.139885 Final line search alpha, max atom move = 0.00125126 0.000175032 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41016 | 0.41016 | 0.41016 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001587 | | | 0.39 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11496 ave 11496 max 11496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192616 ave 192616 max 192616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385232 ave 385232 max 385232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385232 Ave neighs/atom = 132.747 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 = 12 40 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) = 18.45 | 18.45 | 18.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12368.591 0 -12368.591 -4693.7138 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11506 ave 11506 max 11506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192686 ave 192686 max 192686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385372 ave 385372 max 385372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385372 Ave neighs/atom = 132.795 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) = 18.45 | 18.45 | 18.45 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 -12368.591 -12368.591 39.629949 137.51136 6.2128973 -4693.7138 -4693.7138 -4.0858621 -14083.663 6.6071406 2.3031185 1275.5835 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11506 ave 11506 max 11506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192686 ave 192686 max 192686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385372 ave 385372 max 385372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385372 Ave neighs/atom = 132.795 Neighbor list builds = 0 Dangerous builds = 0 2902 -12368.5914880585 eV 2.30311845428923 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08