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 -76.4193 0) to (38.2076 76.4193 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58089 5.58089 4.05 Created 714 atoms create_atoms CPU = 0.000257015 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58089 5.58089 4.05 Created 714 atoms create_atoms CPU = 0.00014782 secs 714 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 44 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 = 1412 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 44 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) = 13.28 | 13.28 | 13.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4718.6825 0 -4718.6825 1935.6029 29 0 -4732.6788 0 -4732.6788 -2667.8344 Loop time of 0.631735 on 1 procs for 29 steps with 1412 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4718.68246276 -4732.67443745 -4732.67877313 Force two-norm initial, final = 24.5843 0.25372 Force max component initial, final = 7.85425 0.0463915 Final line search alpha, max atom move = 1 0.0463915 Iterations, force evaluations = 29 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62773 | 0.62773 | 0.62773 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023761 | 0.0023761 | 0.0023761 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001629 | | | 0.26 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8029 ave 8029 max 8029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54818 ave 54818 max 54818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 109636 ave 109636 max 109636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109636 Ave neighs/atom = 77.6459 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -4732.6788 0 -4732.6788 -2667.8344 23650.358 32 0 -4732.7337 0 -4732.7337 -482.91945 23582.807 Loop time of 0.077704 on 1 procs for 3 steps with 1412 atoms 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4732.67877313 -4732.73256705 -4732.73366469 Force two-norm initial, final = 52.3436 0.273631 Force max component initial, final = 40.295 0.0588243 Final line search alpha, max atom move = 0.000292018 1.71777e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076627 | 0.076627 | 0.076627 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008256 | | | 1.06 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55200 ave 55200 max 55200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110400 ave 110400 max 110400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110400 Ave neighs/atom = 78.187 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 44 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) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4732.7337 0 -4732.7337 -482.91945 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55312 ave 55312 max 55312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110624 ave 110624 max 110624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110624 Ave neighs/atom = 78.3456 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) = 12.16 | 12.16 | 12.16 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 -4732.7337 -4732.7337 38.175703 152.83855 4.0418067 -482.91945 -482.91945 -3.00526 -1445.731 -0.022093729 2.54876 559.51572 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55312 ave 55312 max 55312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110624 ave 110624 max 110624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110624 Ave neighs/atom = 78.3456 Neighbor list builds = 0 Dangerous builds = 0 1412 -4732.73366468616 eV 2.54876002833585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00