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_EtesamiAsadi_2018_Cu__SM_316120381362_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -51.1982 0) to (25.5973 51.1982 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.09556 4.09556 3.62 Created 402 atoms create_atoms CPU = 0.000179052 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.09556 4.09556 3.62 Created 402 atoms create_atoms CPU = 7.10487e-05 secs 402 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 35 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 8 atoms, new total = 796 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 35 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) = 11.6 | 11.6 | 11.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2786.9604 0 -2786.9604 10904.262 19 0 -2808.7293 0 -2808.7293 -2138.1535 Loop time of 0.277546 on 1 procs for 19 steps with 796 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2786.96038662 -2808.72650003 -2808.72926826 Force two-norm initial, final = 35.0713 0.133388 Force max component initial, final = 10.8804 0.0261301 Final line search alpha, max atom move = 1 0.0261301 Iterations, force evaluations = 19 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27606 | 0.27606 | 0.27606 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006447 | | | 0.23 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30880 ave 30880 max 30880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61760 ave 61760 max 61760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61760 Ave neighs/atom = 77.5879 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -2808.7293 0 -2808.7293 -2138.1535 9488.2565 22 0 -2808.7426 0 -2808.7426 -506.06616 9477.2963 Loop time of 0.0742159 on 1 procs for 3 steps with 796 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2808.72926826 -2808.74243576 -2808.74255605 Force two-norm initial, final = 16.6369 1.15283 Force max component initial, final = 15.3738 1.05332 Final line search alpha, max atom move = 0.000944132 0.000994472 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073447 | 0.073447 | 0.073447 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005839 | | | 0.79 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30772 ave 30772 max 30772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61544 ave 61544 max 61544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61544 Ave neighs/atom = 77.3166 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 35 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) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2808.7426 0 -2808.7426 -506.06616 Loop time of 1.19209e-06 on 1 procs for 0 steps with 796 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 | | 1.192e-06 | | |100.00 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30764 ave 30764 max 30764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61528 ave 61528 max 61528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61528 Ave neighs/atom = 77.2965 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) = 10.48 | 10.48 | 10.48 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 -2808.7426 -2808.7426 25.617404 102.3963 3.6129759 -506.06616 -506.06616 -74.880539 -1265.5954 -177.72254 2.3707371 207.51689 Loop time of 1.90735e-06 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30764 ave 30764 max 30764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61528 ave 61528 max 61528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61528 Ave neighs/atom = 77.2965 Neighbor list builds = 0 Dangerous builds = 0 796 -2808.74255605357 eV 2.37073707312983 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00