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 = 4.05 4.05 4.05 Created orthogonal box = (0 -45.2844 0) to (9.05607 45.2844 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43364 5.43364 4.05 Created 102 atoms create_atoms CPU = 0.000211 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43364 5.43364 4.05 Created 102 atoms create_atoms CPU = 5.88894e-05 secs 102 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuMXO4U/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuMXO4U/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 = 3 26 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 6 atoms, new total = 198 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 = 3 26 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) = 10.4 | 10.4 | 10.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -657.04367 0 -657.04367 3091.8954 59 0 -661.03128 0 -661.03128 -3266.6456 Loop time of 0.322378 on 1 procs for 59 steps with 198 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -657.043665978 -661.030764301 -661.031275229 Force two-norm initial, final = 10.3115 0.0611627 Force max component initial, final = 2.95679 0.00776227 Final line search alpha, max atom move = 1 0.00776227 Iterations, force evaluations = 59 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32014 | 0.32014 | 0.32014 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008209 | | | 0.25 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7714 ave 7714 max 7714 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 77.9192 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -661.03128 0 -661.03128 -3266.6456 3321.8013 62 0 -661.04457 0 -661.04457 -247.59824 3308.6563 Loop time of 0.0196381 on 1 procs for 3 steps with 198 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -661.031275229 -661.044396786 -661.044568897 Force two-norm initial, final = 9.59514 0.489097 Force max component initial, final = 7.35695 0.48467 Final line search alpha, max atom move = 0.00112489 0.000545202 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019341 | 0.019341 | 0.019341 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002258 | | | 1.15 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7914 ave 7914 max 7914 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15828 ave 15828 max 15828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15828 Ave neighs/atom = 79.9394 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 = 3 26 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) = 9.278 | 9.278 | 9.278 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -661.04457 0 -661.04457 -247.59824 Loop time of 1.90735e-06 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2370 ave 2370 max 2370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8010 ave 8010 max 8010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16020 ave 16020 max 16020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16020 Ave neighs/atom = 80.9091 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) = 9.278 | 9.278 | 9.278 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 -661.04457 -661.04457 9.0417956 90.568835 4.0403426 -247.59824 -247.59824 234.32553 -974.12473 -2.9955172 2.5071419 162.19243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2370 ave 2370 max 2370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8010 ave 8010 max 8010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16020 ave 16020 max 16020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16020 Ave neighs/atom = 80.9091 Neighbor list builds = 0 Dangerous builds = 0 198 -661.044568897455 eV 2.50714190903065 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00