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 -53.0799 0) to (37.5303 53.0799 5.72332) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.98239 6.78878 5.72332 Created 693 atoms create_atoms CPU = 0.000591993 secs 693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.98239 6.78878 5.72332 Created 693 atoms create_atoms CPU = 0.000418901 secs 693 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 = 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 13 atoms, new total = 1373 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 = 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) = 13.39 | 13.39 | 13.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4539.3939 0 -4539.3939 11260.722 47 0 -4600.5437 0 -4600.5437 1534.3174 Loop time of 1.78205 on 1 procs for 47 steps with 1373 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 = -4539.39393478 -4600.54045939 -4600.54366732 Force two-norm initial, final = 46.8009 0.166298 Force max component initial, final = 7.00686 0.0443676 Final line search alpha, max atom move = 0.702657 0.0311752 Iterations, force evaluations = 47 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7712 | 1.7712 | 1.7712 | 0.0 | 99.39 Neigh | 0.004607 | 0.004607 | 0.004607 | 0.0 | 0.26 Comm | 0.0035291 | 0.0035291 | 0.0035291 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002707 | | | 0.15 Nlocal: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58689 ave 58689 max 58689 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117378 ave 117378 max 117378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117378 Ave neighs/atom = 85.4902 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) = 13.39 | 13.39 | 13.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -4600.5437 0 -4600.5437 1534.3174 22802.95 49 0 -4600.554 0 -4600.554 591.07183 22830.259 Loop time of 0.115934 on 1 procs for 2 steps with 1373 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4600.54366732 -4600.55337546 -4600.55397366 Force two-norm initial, final = 21.6895 0.16997 Force max component initial, final = 18.2811 0.0452827 Final line search alpha, max atom move = 0.000421782 1.90994e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11514 | 0.11514 | 0.11514 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006156 | | | 0.53 Nlocal: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58736 ave 58736 max 58736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117472 ave 117472 max 117472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117472 Ave neighs/atom = 85.5586 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 = 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) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4600.554 0 -4600.554 591.07183 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1373 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: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58730 ave 58730 max 58730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117460 ave 117460 max 117460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117460 Ave neighs/atom = 85.5499 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) = 12.26 | 12.26 | 12.26 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 -4600.554 -4600.554 37.537337 106.1599 5.7291064 591.07183 591.07183 0.024675326 1774.6331 -1.4422509 2.5263035 910.98876 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1373 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 | | 2.146e-06 | | |100.00 Nlocal: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58730 ave 58730 max 58730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117460 ave 117460 max 117460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117460 Ave neighs/atom = 85.5499 Neighbor list builds = 0 Dangerous builds = 0 1373 -4600.55397365749 eV 2.52630352686677 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02