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_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6122691 3.6122691 3.6122691 Created orthogonal box = (0.0000000 -50.829131 0.0000000) to (11.980541 50.829131 5.1085199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4457005 6.1611068 5.1085199 Created 264 atoms using lattice units in orthogonal box = (0.0000000 -50.829131 0.0000000) to (11.980541 50.829131 5.1085199) create_atoms CPU = 0.001 seconds 264 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4457005 6.1611068 5.1085199 Created 266 atoms using lattice units in orthogonal box = (0.0000000 -50.829131 0.0000000) to (11.980541 50.829131 5.1085199) create_atoms CPU = 0.001 seconds 266 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXPCoUjq/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 5 38 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 = 530 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_958863895234_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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 5 38 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) = 4.369 | 4.369 | 4.369 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1935.9803 0 -1935.9803 155290.77 173 0 -2254.8332 0 -2254.8332 7265.4496 Loop time of 7.59322 on 1 procs for 173 steps with 530 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 = -1935.98032059434 -2254.83149307928 -2254.83315017115 Force two-norm initial, final = 1029.9283 0.14606677 Force max component initial, final = 261.52560 0.024218509 Final line search alpha, max atom move = 1.0000000 0.024218509 Iterations, force evaluations = 173 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5716 | 7.5716 | 7.5716 | 0.0 | 99.72 Neigh | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 0.03 Comm | 0.0096408 | 0.0096408 | 0.0096408 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009679 | | | 0.13 Nlocal: 530.000 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 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: 28964.0 ave 28964 max 28964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28964 Ave neighs/atom = 54.649057 Neighbor list builds = 1 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.371 | 4.371 | 4.371 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173 0 -2254.8332 0 -2254.8332 7265.4496 6221.7736 182 0 -2255.1663 0 -2255.1663 -55.316875 6246.3485 Loop time of 0.271839 on 1 procs for 9 steps with 530 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 = -2254.83315017114 -2255.16556863673 -2255.16625889178 Force two-norm initial, final = 81.173157 0.74787593 Force max component initial, final = 80.355075 0.44998545 Final line search alpha, max atom move = 0.00040258151 0.00018115582 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26951 | 0.26951 | 0.26951 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037943 | 0.00037943 | 0.00037943 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00195 | | | 0.72 Nlocal: 530.000 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3072.00 ave 3072 max 3072 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: 29520.0 ave 29520 max 29520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29520 Ave neighs/atom = 55.698113 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 5 38 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) = 4.002 | 4.002 | 4.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2255.1663 0 -2255.1663 -55.316875 Loop time of 1.382e-06 on 1 procs for 0 steps with 530 atoms 144.7% 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 | | 1.382e-06 | | |100.00 Nlocal: 530.000 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3064.00 ave 3064 max 3064 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: 29472.0 ave 29472 max 29472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29472 Ave neighs/atom = 55.607547 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) = 4.002 | 4.002 | 4.002 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 -2255.1663 -2255.1663 11.962303 102.50937 5.0938703 -55.316875 -55.316875 -115.2447 -88.049626 37.343705 2.3652118 493.06264 Loop time of 3.086e-06 on 1 procs for 0 steps with 530 atoms 194.4% 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 | | 3.086e-06 | | |100.00 Nlocal: 530.000 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3064.00 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736.0 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29472.0 ave 29472 max 29472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29472 Ave neighs/atom = 55.607547 Neighbor list builds = 0 Dangerous builds = 0 530 -2255.16625889178 eV 2.36521184707401 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08