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_PascuetFernandez_2015_AlU__SM_721930391003_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -51.8693 0) to (36.6743 51.8693 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.26147 6.95754 5.72756 Created 660 atoms create_atoms CPU = 0.000520945 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.26147 6.95754 5.72756 Created 660 atoms create_atoms CPU = 0.000360012 secs 660 atoms in group lower Displacing atoms ... 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 30 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 16 atoms, new total = 1304 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 30 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) = 13.11 | 13.11 | 13.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4318.3577 0 -4318.3577 10201.829 47 0 -4368.0838 0 -4368.0838 -335.96582 Loop time of 1.19803 on 1 procs for 47 steps with 1304 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4318.35774486 -4368.07986763 -4368.08382065 Force two-norm initial, final = 68.4125 0.251639 Force max component initial, final = 17.3015 0.0369871 Final line search alpha, max atom move = 1 0.0369871 Iterations, force evaluations = 47 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 99.11 Neigh | 0.0038841 | 0.0038841 | 0.0038841 | 0.0 | 0.32 Comm | 0.0038667 | 0.0038667 | 0.0038667 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002933 | | | 0.24 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51752 ave 51752 max 51752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103504 ave 103504 max 103504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103504 Ave neighs/atom = 79.3742 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -4368.0838 0 -4368.0838 -335.96582 21790.764 49 0 -4368.0923 0 -4368.0923 14.274431 21781.045 Loop time of 0.0681491 on 1 procs for 2 steps with 1304 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4368.08382065 -4368.09090523 -4368.09234131 Force two-norm initial, final = 14.7532 0.265854 Force max component initial, final = 14.5209 0.0403216 Final line search alpha, max atom move = 0.000136782 5.51528e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067367 | 0.067367 | 0.067367 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005913 | | | 0.87 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51636 ave 51636 max 51636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103272 ave 103272 max 103272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103272 Ave neighs/atom = 79.1963 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 30 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) = 12.01 | 12.01 | 12.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4368.0923 0 -4368.0923 14.274431 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1304 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 | | 1.192e-06 | | |100.00 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51644 ave 51644 max 51644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103288 ave 103288 max 103288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103288 Ave neighs/atom = 79.2086 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) = 12.01 | 12.01 | 12.01 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 -4368.0923 -4368.0923 36.69688 103.73868 5.7214858 14.274431 14.274431 -1.834138 44.180357 0.47707433 2.5848498 879.90109 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51644 ave 51644 max 51644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103288 ave 103288 max 103288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103288 Ave neighs/atom = 79.2086 Neighbor list builds = 0 Dangerous builds = 0 1304 -4368.09234131368 eV 2.58484977421616 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01