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 -81.1461 0) to (46.8474 81.1461 7.00961) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29294 6.45907 7.00961 Created 1610 atoms create_atoms CPU = 0.000663042 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29294 6.45907 7.00961 Created 1610 atoms create_atoms CPU = 0.000597 secs 1610 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 = 14 46 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 30 atoms, new total = 3190 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 = 14 46 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) = 18.08 | 18.08 | 18.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10653.572 0 -10653.572 984.80506 67 0 -10692.504 0 -10692.504 -3340.0171 Loop time of 6.14579 on 1 procs for 67 steps with 3190 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 = -10653.5720936 -10692.4942122 -10692.503878 Force two-norm initial, final = 27.9353 0.298659 Force max component initial, final = 4.82307 0.0755091 Final line search alpha, max atom move = 0.817772 0.0617492 Iterations, force evaluations = 67 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1135 | 6.1135 | 6.1135 | 0.0 | 99.48 Neigh | 0.01678 | 0.01678 | 0.01678 | 0.0 | 0.27 Comm | 0.0078106 | 0.0078106 | 0.0078106 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007657 | | | 0.12 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10401 ave 10401 max 10401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136536 ave 136536 max 136536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273072 ave 273072 max 273072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273072 Ave neighs/atom = 85.6025 Neighbor list builds = 2 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.09 | 18.09 | 18.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -10692.504 0 -10692.504 -3340.0171 53293.86 70 0 -10692.677 0 -10692.677 -704.57354 53113.629 Loop time of 0.329023 on 1 procs for 3 steps with 3190 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10692.503878 -10692.674471 -10692.6766861 Force two-norm initial, final = 139.5 0.322042 Force max component initial, final = 108.587 0.0821923 Final line search alpha, max atom move = 0.000146852 1.20701e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32731 | 0.32731 | 0.32731 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001368 | | | 0.42 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10390 ave 10390 max 10390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136582 ave 136582 max 136582 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273164 ave 273164 max 273164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273164 Ave neighs/atom = 85.6313 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 = 14 46 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) = 16.97 | 16.97 | 16.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10692.677 0 -10692.677 -704.57354 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10403 ave 10403 max 10403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136624 ave 136624 max 136624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273248 ave 273248 max 273248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273248 Ave neighs/atom = 85.6577 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) = 16.97 | 16.97 | 16.97 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 -10692.677 -10692.677 46.796452 162.29227 6.9935102 -704.57354 -704.57354 -0.50222757 -2114.0946 0.87619141 2.4617346 1743.5597 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10403 ave 10403 max 10403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136624 ave 136624 max 136624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273248 ave 273248 max 273248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273248 Ave neighs/atom = 85.6577 Neighbor list builds = 0 Dangerous builds = 0 3190 -10692.6766861201 eV 2.46173456742319 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06