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 -58.9729 0) to (29.4844 58.9729 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.00679 5.00679 4.05 Created 426 atoms create_atoms CPU = 0.000272989 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.00679 5.00679 4.05 Created 426 atoms create_atoms CPU = 0.000126839 secs 426 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 = 9 34 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 12 atoms, new total = 840 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 = 9 34 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) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2799.6832 0 -2799.6832 4051.4454 31 0 -2813.0246 0 -2813.0246 -1604.9542 Loop time of 0.433927 on 1 procs for 31 steps with 840 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2799.68324205 -2813.02212638 -2813.02458458 Force two-norm initial, final = 22.9481 0.189671 Force max component initial, final = 5.94608 0.019374 Final line search alpha, max atom move = 1 0.019374 Iterations, force evaluations = 31 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42897 | 0.42897 | 0.42897 | 0.0 | 98.86 Neigh | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 0.42 Comm | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001245 | | | 0.29 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32992 ave 32992 max 32992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65984 ave 65984 max 65984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65984 Ave neighs/atom = 78.5524 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.73 | 11.73 | 11.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -2813.0246 0 -2813.0246 -1604.9542 14084.142 34 0 -2813.0562 0 -2813.0562 395.5037 14047.277 Loop time of 0.056663 on 1 procs for 3 steps with 840 atoms 105.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2813.02458458 -2813.0543291 -2813.05615117 Force two-norm initial, final = 28.7214 0.202165 Force max component initial, final = 24.7034 0.0213152 Final line search alpha, max atom move = 0.000255894 5.45443e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055871 | 0.055871 | 0.055871 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006032 | | | 1.06 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32966 ave 32966 max 32966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65932 ave 65932 max 65932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65932 Ave neighs/atom = 78.4905 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 = 9 34 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) = 10.61 | 10.61 | 10.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2813.0562 0 -2813.0562 395.5037 Loop time of 1.90735e-06 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33186 ave 33186 max 33186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66372 ave 66372 max 66372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66372 Ave neighs/atom = 79.0143 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) = 10.61 | 10.61 | 10.61 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 -2813.0562 -2813.0562 29.479401 117.94585 4.0400881 395.5037 395.5037 -1.2852587 1186.9859 0.81047955 2.5773575 481.19472 Loop time of 2.14577e-06 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381 ave 5381 max 5381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33186 ave 33186 max 33186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66372 ave 66372 max 66372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66372 Ave neighs/atom = 79.0143 Neighbor list builds = 0 Dangerous builds = 0 840 -2813.05615116608 eV 2.57735751653938 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00