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_Al__SM_811588957187_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 -48.9404 0) to (59.9345 48.9404 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74714 6.03325 6.61362 Created 1757 atoms create_atoms CPU = 0.000690937 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74714 6.03325 6.61362 Created 1757 atoms create_atoms CPU = 0.000580072 secs 1757 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 = 18 28 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 46 atoms, new total = 3468 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 = 18 28 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) = 17.16 | 17.16 | 17.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11472.752 0 -11472.752 9161.6668 80 0 -11610.179 0 -11610.179 -2978.2545 Loop time of 5.37336 on 1 procs for 80 steps with 3468 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 = -11472.7521223 -11610.1675346 -11610.1790989 Force two-norm initial, final = 108.681 0.436901 Force max component initial, final = 15.9232 0.0724702 Final line search alpha, max atom move = 1 0.0724702 Iterations, force evaluations = 80 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3366 | 5.3366 | 5.3366 | 0.0 | 99.32 Neigh | 0.017472 | 0.017472 | 0.017472 | 0.0 | 0.33 Comm | 0.0085366 | 0.0085366 | 0.0085366 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01072 | | | 0.20 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8319 ave 8319 max 8319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137225 ave 137225 max 137225 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274450 ave 274450 max 274450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274450 Ave neighs/atom = 79.1378 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.23 | 17.23 | 17.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -11610.179 0 -11610.179 -2978.2545 58197.558 83 0 -11610.378 0 -11610.378 -316.10337 57992.884 Loop time of 0.197442 on 1 procs for 3 steps with 3468 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11610.1790989 -11610.3757783 -11610.3779995 Force two-norm initial, final = 156.438 5.50974 Force max component initial, final = 128.555 5.33039 Final line search alpha, max atom move = 7.87887e-05 0.000419975 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19602 | 0.19602 | 0.19602 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001156 | | | 0.59 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136946 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273892 ave 273892 max 273892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273892 Ave neighs/atom = 78.9769 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 = 18 28 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) = 16.13 | 16.13 | 16.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11610.378 0 -11610.378 -316.10337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3468 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: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8325 ave 8325 max 8325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138524 ave 138524 max 138524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277048 ave 277048 max 277048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277048 Ave neighs/atom = 79.887 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) = 16.13 | 16.13 | 16.13 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 -11610.378 -11610.378 59.863056 97.880745 9.8973416 -316.10337 -316.10337 147.08789 -1131.694 36.29598 2.567331 1557.3066 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3468 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: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8325 ave 8325 max 8325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138524 ave 138524 max 138524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277048 ave 277048 max 277048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277048 Ave neighs/atom = 79.887 Neighbor list builds = 0 Dangerous builds = 0 3468 -11610.3779994978 eV 2.56733099600633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05