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 -42.4808 0) to (52.0232 42.4808 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.62113 6.17844 6.61362 Created 1325 atoms create_atoms CPU = 0.00041604 secs 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.62113 6.17844 6.61362 Created 1325 atoms create_atoms CPU = 0.00031805 secs 1325 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 = 15 25 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 58 atoms, new total = 2592 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 = 15 25 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) = 15.68 | 15.68 | 15.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8626.4265 0 -8626.4265 2213.9901 51 0 -8671.3671 0 -8671.3671 -6202.1426 Loop time of 2.41005 on 1 procs for 51 steps with 2592 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8626.42648155 -8671.3610441 -8671.36708572 Force two-norm initial, final = 29.4547 0.2553 Force max component initial, final = 3.68048 0.0419524 Final line search alpha, max atom move = 0.818693 0.0343461 Iterations, force evaluations = 51 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3928 | 2.3928 | 2.3928 | 0.0 | 99.28 Neigh | 0.0080211 | 0.0080211 | 0.0080211 | 0.0 | 0.33 Comm | 0.0041831 | 0.0041831 | 0.0041831 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005078 | | | 0.21 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6642 ave 6642 max 6642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101279 ave 101279 max 101279 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202558 ave 202558 max 202558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202558 Ave neighs/atom = 78.1474 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.71 | 15.71 | 15.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -8671.3671 0 -8671.3671 -6202.1426 43848.027 56 0 -8671.9252 0 -8671.9252 -1187.1966 43552.388 Loop time of 0.204742 on 1 procs for 5 steps with 2592 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8671.36708572 -8671.92287318 -8671.92517105 Force two-norm initial, final = 226.999 1.90368 Force max component initial, final = 180.019 1.54105 Final line search alpha, max atom move = 0.000117835 0.000181591 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20295 | 0.20295 | 0.20295 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001456 | | | 0.71 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6642 ave 6642 max 6642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101259 ave 101259 max 101259 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202518 ave 202518 max 202518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202518 Ave neighs/atom = 78.1319 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 = 15 25 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) = 14.65 | 14.65 | 14.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8671.9252 0 -8671.9252 -1187.1966 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6642 ave 6642 max 6642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104224 ave 104224 max 104224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208448 ave 208448 max 208448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208448 Ave neighs/atom = 80.4198 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) = 14.65 | 14.65 | 14.65 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 -8671.9252 -8671.9252 51.898879 84.961593 9.8771431 -1187.1966 -1187.1966 56.555826 -3657.0557 38.910057 2.5960027 1716.923 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6642 ave 6642 max 6642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104224 ave 104224 max 104224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208448 ave 208448 max 208448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208448 Ave neighs/atom = 80.4198 Neighbor list builds = 0 Dangerous builds = 0 2592 -8671.92517104551 eV 2.59600273011988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02