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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -42.4493 0) to (51.9847 42.4493 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61623 6.17386 6.60872 Created 1325 atoms create_atoms CPU = 0.000428915 secs 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.61623 6.17386 6.60872 Created 1325 atoms create_atoms CPU = 0.000313044 secs 1325 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 24 3 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 58 atoms, new total = 2592 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 24 3 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) = 15.93 | 15.93 | 15.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8621.5616 0 -8621.5616 91.260174 89 0 -8671.6829 0 -8671.6829 -6956.968 Loop time of 7.12137 on 1 procs for 89 steps with 2592 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8621.56155802 -8671.67513544 -8671.68291719 Force two-norm initial, final = 29.1732 0.293349 Force max component initial, final = 5.10836 0.0683597 Final line search alpha, max atom move = 1 0.0683597 Iterations, force evaluations = 89 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0962 | 7.0962 | 7.0962 | 0.0 | 99.65 Neigh | 0.0086179 | 0.0086179 | 0.0086179 | 0.0 | 0.12 Comm | 0.0077248 | 0.0077248 | 0.0077248 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008873 | | | 0.12 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6663 ave 6663 max 6663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109898 ave 109898 max 109898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219796 ave 219796 max 219796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219796 Ave neighs/atom = 84.7978 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -8671.6829 0 -8671.6829 -6956.968 43750.681 95 0 -8672.5523 0 -8672.5523 -444.47479 43376.854 Loop time of 0.373651 on 1 procs for 6 steps with 2592 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8671.68291719 -8672.5513536 -8672.55226289 Force two-norm initial, final = 283.619 0.443773 Force max component initial, final = 209.756 0.0767479 Final line search alpha, max atom move = 0.00024865 1.90834e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37161 | 0.37161 | 0.37161 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001695 | | | 0.45 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6678 ave 6678 max 6678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109899 ave 109899 max 109899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219798 ave 219798 max 219798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219798 Ave neighs/atom = 84.7986 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 24 3 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) = 14.82 | 14.82 | 14.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8672.5523 0 -8672.5523 -444.47479 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6694 ave 6694 max 6694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110212 ave 110212 max 110212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220424 ave 220424 max 220424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220424 Ave neighs/atom = 85.0401 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) = 14.82 | 14.82 | 14.82 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 -8672.5523 -8672.5523 51.794231 84.898673 9.8645155 -444.47479 -444.47479 -1.9954999 -1331.3306 -0.098258449 2.4038067 2722.3591 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6694 ave 6694 max 6694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110212 ave 110212 max 110212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220424 ave 220424 max 220424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220424 Ave neighs/atom = 85.0401 Neighbor list builds = 0 Dangerous builds = 0 2592 -8672.55226289103 eV 2.40380669760618 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07