LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 30 Jul 2021 # Lattice spacing in x,y,z = 3.6473074 3.6473074 3.6473074 Created orthogonal box = (0.0000000 -47.833988 0.0000000) to (33.823737 47.833988 5.1580716) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2927883 6.1183008 5.1580716 Created 687 atoms using lattice units in orthogonal box = (0.0000000 -47.833988 0.0000000) to (33.823737 47.833988 5.1580716) create_atoms CPU = 0.002 seconds 687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2927883 6.1183008 5.1580716 Created 695 atoms using lattice units in orthogonal box = (0.0000000 -47.833988 0.0000000) to (33.823737 47.833988 5.1580716) create_atoms CPU = 0.002 seconds 695 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 = 13 36 2 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 0 atoms, new total = 1382 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_473463498269_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 13 36 2 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5144.5735 0 -5144.5735 97573.754 61 0 -5717.1127 0 -5717.1127 10993.221 Loop time of 5.34826 on 1 procs for 61 steps with 1382 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5144.57352007458 -5717.1071492978 -5717.11269188752 Force two-norm initial, final = 800.54428 0.32538784 Force max component initial, final = 186.85162 0.070798870 Final line search alpha, max atom move = 1.0000000 0.070798870 Iterations, force evaluations = 61 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3268 | 5.3268 | 5.3268 | 0.0 | 99.60 Neigh | 0.011039 | 0.011039 | 0.011039 | 0.0 | 0.21 Comm | 0.0041702 | 0.0041702 | 0.0041702 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00622 | | | 0.12 Nlocal: 1382.00 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4696.00 ave 4696 max 4696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74600.0 ave 74600 max 74600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74600 Ave neighs/atom = 53.979740 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -5717.1127 0 -5717.1127 10993.221 16690.738 68 0 -5717.7032 0 -5717.7032 -13.315793 16799.477 Loop time of 0.503888 on 1 procs for 7 steps with 1382 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 = -5717.11269188752 -5717.70265993319 -5717.70322020486 Force two-norm initial, final = 217.84853 1.0964341 Force max component initial, final = 184.46539 0.53253821 Final line search alpha, max atom move = 0.00016937832 9.0200429e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50153 | 0.50153 | 0.50153 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033008 | 0.00033008 | 0.00033008 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002025 | | | 0.40 Nlocal: 1382.00 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697.00 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74608.0 ave 74608 max 74608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74608 Ave neighs/atom = 53.985528 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 = 13 36 2 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) = 4.157 | 4.157 | 4.157 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5717.7032 0 -5717.7032 -13.315793 Loop time of 1.692e-06 on 1 procs for 0 steps with 1382 atoms 118.2% 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 | | 1.692e-06 | | |100.00 Nlocal: 1382.00 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4685.00 ave 4685 max 4685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74522.0 ave 74522 max 74522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74522 Ave neighs/atom = 53.923300 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) = 4.157 | 4.157 | 4.157 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 -5717.7032 -5717.7032 33.879125 96.230187 5.1529064 -13.315793 -13.315793 50.871666 -45.622617 -45.196426 2.3356714 672.24998 Loop time of 1.368e-06 on 1 procs for 0 steps with 1382 atoms 219.3% 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 | | 1.368e-06 | | |100.00 Nlocal: 1382.00 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4685.00 ave 4685 max 4685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37261.0 ave 37261 max 37261 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74522.0 ave 74522 max 74522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74522 Ave neighs/atom = 53.923300 Neighbor list builds = 0 Dangerous builds = 0 1382 -5717.70322020486 eV 2.33567144159964 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06