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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -49.0533 0) to (24.5252 49.0533 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.97706 3.97706 2.851 Created 298 atoms create_atoms CPU = 0.000267982 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.97706 3.97706 2.851 Created 298 atoms create_atoms CPU = 0.000102997 secs 298 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 33 1 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 = 588 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 33 1 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) = 11.05 | 11.05 | 11.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2498.1533 0 -2498.1533 2349.1034 18 0 -2513.3948 0 -2513.3948 -7060.2009 Loop time of 0.199212 on 1 procs for 18 steps with 588 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2498.15325333 -2513.39293496 -2513.39477542 Force two-norm initial, final = 27.1433 0.13035 Force max component initial, final = 6.47549 0.0257348 Final line search alpha, max atom move = 1 0.0257348 Iterations, force evaluations = 18 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19767 | 0.19767 | 0.19767 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006516 | | | 0.33 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4362 ave 4362 max 4362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18898 ave 18898 max 18898 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37796 ave 37796 max 37796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37796 Ave neighs/atom = 64.2789 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.06 | 11.06 | 11.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -2513.3948 0 -2513.3948 -7060.2009 6859.7562 25 0 -2513.5413 0 -2513.5413 182.49037 6829.3683 Loop time of 0.0707679 on 1 procs for 7 steps with 588 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2513.39477542 -2513.54108434 -2513.54126009 Force two-norm initial, final = 51.6363 0.922898 Force max component initial, final = 50.2229 0.863839 Final line search alpha, max atom move = 0.000670762 0.00057943 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069658 | 0.069658 | 0.069658 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008574 | | | 1.21 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18970 ave 18970 max 18970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37940 ave 37940 max 37940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37940 Ave neighs/atom = 64.5238 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 33 1 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) = 9.931 | 9.931 | 9.931 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2513.5413 0 -2513.5413 182.49037 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18974 ave 18974 max 18974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37948 ave 37948 max 37948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37948 Ave neighs/atom = 64.5374 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) = 9.931 | 9.931 | 9.931 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 -2513.5413 -2513.5413 24.56924 98.106625 2.8332864 182.49037 182.49037 203.0212 280.97539 63.474525 2.2872882 209.87287 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18974 ave 18974 max 18974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37948 ave 37948 max 37948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37948 Ave neighs/atom = 64.5374 Neighbor list builds = 0 Dangerous builds = 0 588 -2513.54126009364 eV 2.28728821544464 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00