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 -32.2582 0) to (2.851 32.2582 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.851 4.03192 4.03192 Created 34 atoms create_atoms CPU = 0.000128031 secs 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.851 4.03192 4.03192 Created 34 atoms create_atoms CPU = 2.7895e-05 secs 34 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXfNMFtf/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXfNMFtf/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 = 1 19 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 = 64 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 = 1 19 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) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -273.91975 0 -273.91975 -145.88497 1 0 -273.91984 0 -273.91984 -146.48422 Loop time of 0.00432587 on 1 procs for 1 steps with 64 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -273.919746713 -273.919746713 -273.919836883 Force two-norm initial, final = 0.0400796 0.0120664 Force max component initial, final = 0.0196961 0.00545846 Final line search alpha, max atom move = 1 0.00545846 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0042598 | 0.0042598 | 0.0042598 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.099e-05 | | | 0.72 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8704 ave 8704 max 8704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8704 Ave neighs/atom = 136 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -273.91984 0 -273.91984 -146.48422 741.61671 2 0 -273.91984 0 -273.91984 -58.390119 741.57741 Loop time of 0.00431395 on 1 procs for 1 steps with 64 atoms 231.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -273.919836883 -273.919836883 -273.919838167 Force two-norm initial, final = 0.0615287 0.0268556 Force max component initial, final = 0.0559218 0.0229515 Final line search alpha, max atom move = 0.0178821 0.000410421 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0041831 | 0.0041831 | 0.0041831 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.775e-05 | | | 2.27 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8704 ave 8704 max 8704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8704 Ave neighs/atom = 136 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 = 1 19 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) = 9.094 | 9.094 | 9.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -273.91984 0 -273.91984 -58.390119 Loop time of 9.53674e-07 on 1 procs for 0 steps with 64 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8704 ave 8704 max 8704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8704 Ave neighs/atom = 136 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) = 9.094 | 9.094 | 9.094 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 -273.91984 -273.91984 2.8508914 64.516443 4.0318597 -58.390119 -58.390119 -15.219179 -209.5371 49.58592 2.4689813 1.3746571e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 64 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: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1867 ave 1867 max 1867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8704 ave 8704 max 8704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8704 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 64 -273.919838166581 eV 2.46898127920278 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00