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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.64731 3.64731 3.64731 Created orthogonal box = (0 -41.2682 0) to (17.8681 41.2682 6.31732) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.95603 5.15807 6.31732 Created 396 atoms create_atoms CPU = 0.000216007 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.95603 5.15807 6.31732 Created 396 atoms create_atoms CPU = 9.39369e-05 secs 396 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 31 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 766 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.381 | 4.381 | 4.381 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3057.0099 0 -3057.0099 39983.406 109 0 -3161.8517 0 -3161.8517 2088.7925 Loop time of 2.89089 on 1 procs for 109 steps with 766 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 = -3057.00994942 -3161.84882459 -3161.8517246 Force two-norm initial, final = 97.5015 0.225996 Force max component initial, final = 16.4718 0.0634944 Final line search alpha, max atom move = 1 0.0634944 Iterations, force evaluations = 109 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8812 | 2.8812 | 2.8812 | 0.0 | 99.67 Neigh | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.06 Comm | 0.0040705 | 0.0040705 | 0.0040705 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00389 | | | 0.13 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41098 ave 41098 max 41098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41098 Ave neighs/atom = 53.6527 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.381 | 4.381 | 4.381 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -3161.8517 0 -3161.8517 2088.7925 9316.5841 111 0 -3161.8627 0 -3161.8627 778.90158 9323.896 Loop time of 0.0667191 on 1 procs for 2 steps with 766 atoms 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3161.8517246 -3161.86154201 -3161.86271892 Force two-norm initial, final = 18.7229 0.652584 Force max component initial, final = 18.7024 0.574688 Final line search alpha, max atom move = 0.000181427 0.000104264 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066409 | 0.066409 | 0.066409 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002413 | | | 0.36 Nlocal: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2919 ave 2919 max 2919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41166 ave 41166 max 41166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41166 Ave neighs/atom = 53.7415 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 4.012 | 4.012 | 4.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3161.8627 0 -3161.8627 778.90158 Loop time of 9.53674e-07 on 1 procs for 0 steps with 766 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: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2921 ave 2921 max 2921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41162 ave 41162 max 41162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41162 Ave neighs/atom = 53.7363 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) = 4.012 | 4.012 | 4.012 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 -3161.8627 -3161.8627 17.861728 82.53644 6.3245295 778.90158 778.90158 34.007164 2203.8331 98.864484 2.3090072 391.91733 Loop time of 1.19209e-06 on 1 procs for 0 steps with 766 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: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2921 ave 2921 max 2921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20581 ave 20581 max 20581 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41162 ave 41162 max 41162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41162 Ave neighs/atom = 53.7363 Neighbor list builds = 0 Dangerous builds = 0 766 -3161.86271891939 eV 2.30900719315338 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03