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 -73.3526 0) to (25.9326 73.3526 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.95754 6.26147 5.72756 Created 658 atoms create_atoms CPU = 0.000396013 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.95754 6.26147 5.72756 Created 658 atoms create_atoms CPU = 0.000301123 secs 658 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 = 8 42 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 = 1304 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 = 8 42 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) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4335.2616 0 -4335.2616 6537.7449 43 0 -4372.3863 0 -4372.3863 -2455.5418 Loop time of 0.945479 on 1 procs for 43 steps with 1304 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4335.26156389 -4372.38203532 -4372.38632653 Force two-norm initial, final = 54.0749 0.262189 Force max component initial, final = 13.4237 0.0420642 Final line search alpha, max atom move = 0.985381 0.0414493 Iterations, force evaluations = 43 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93559 | 0.93559 | 0.93559 | 0.0 | 98.95 Neigh | 0.0038211 | 0.0038211 | 0.0038211 | 0.0 | 0.40 Comm | 0.0035503 | 0.0035503 | 0.0035503 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00252 | | | 0.27 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6389 ave 6389 max 6389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51586 ave 51586 max 51586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103172 ave 103172 max 103172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103172 Ave neighs/atom = 79.1196 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -4372.3863 0 -4372.3863 -2455.5418 21790.266 46 0 -4372.4341 0 -4372.4341 -461.68791 21733.861 Loop time of 0.0723741 on 1 procs for 3 steps with 1304 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4372.38632653 -4372.43328991 -4372.43409822 Force two-norm initial, final = 46.2109 0.277266 Force max component initial, final = 40.4578 0.0539721 Final line search alpha, max atom move = 0.000241986 1.30605e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0715 | 0.0715 | 0.0715 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006578 | | | 0.91 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6382 ave 6382 max 6382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51558 ave 51558 max 51558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103116 ave 103116 max 103116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103116 Ave neighs/atom = 79.0767 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 = 8 42 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) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4372.4341 0 -4372.4341 -461.68791 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6382 ave 6382 max 6382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51754 ave 51754 max 51754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103508 ave 103508 max 103508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103508 Ave neighs/atom = 79.3773 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) = 12.14 | 12.14 | 12.14 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 -4372.4341 -4372.4341 25.918917 146.7053 5.7157634 -461.68791 -461.68791 -1.81364 -1384.0574 0.80726292 2.5725193 427.36764 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6382 ave 6382 max 6382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51754 ave 51754 max 51754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103508 ave 103508 max 103508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103508 Ave neighs/atom = 79.3773 Neighbor list builds = 0 Dangerous builds = 0 1304 -4372.43409822214 eV 2.5725193298934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01