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 = 2.8598780 2.8598780 2.8598780 Created orthogonal box = (0.0000000 -34.556037 0.0000000) to (42.322329 34.556037 7.0052417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0583055 4.2603333 4.6701612 Created 873 atoms using lattice units in orthogonal box = (0.0000000 -34.556037 0.0000000) to (42.322329 34.556037 7.0052417) create_atoms CPU = 0.002 seconds 873 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0583055 4.2603333 4.6701612 Created 879 atoms using lattice units in orthogonal box = (0.0000000 -34.556037 0.0000000) to (42.322329 34.556037 7.0052417) create_atoms CPU = 0.001 seconds 879 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXBDIoLB/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 = 16 26 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 1 atoms, new total = 1751 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 = 16 26 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) = 4.889 | 4.889 | 4.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3634.5387 0 -3634.5387 419040.05 70 0 -7564.5065 0 -7564.5065 9046.18 Loop time of 11.3148 on 1 procs for 70 steps with 1751 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3634.53871831481 -7564.50069821706 -7564.50654850233 Force two-norm initial, final = 6147.1604 0.28326641 Force max component initial, final = 942.74893 0.065065203 Final line search alpha, max atom move = 1.0000000 0.065065203 Iterations, force evaluations = 70 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.288 | 11.288 | 11.288 | 0.0 | 99.77 Neigh | 0.0099776 | 0.0099776 | 0.0099776 | 0.0 | 0.09 Comm | 0.0057249 | 0.0057249 | 0.0057249 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0107 | | | 0.09 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4599.00 ave 4599 max 4599 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: 101084.0 ave 101084 max 101084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101084 Ave neighs/atom = 57.729298 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.889 | 4.889 | 4.889 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -7564.5065 0 -7564.5065 9046.18 20490.219 80 0 -7565.6447 0 -7565.6447 2.4189173 20596.464 Loop time of 1.13395 on 1 procs for 10 steps with 1751 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7564.50654850234 -7565.64207895893 -7565.64466709516 Force two-norm initial, final = 270.32471 0.84481411 Force max component initial, final = 263.67276 0.13257857 Final line search alpha, max atom move = 0.00013421601 1.7794168e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1295 | 1.1295 | 1.1295 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005108 | 0.0005108 | 0.0005108 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003923 | | | 0.35 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4604.00 ave 4604 max 4604 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: 101106.0 ave 101106 max 101106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101106 Ave neighs/atom = 57.741862 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 = 16 26 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) = 4.520 | 4.520 | 4.520 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7565.6447 0 -7565.6447 2.4189173 Loop time of 2.275e-06 on 1 procs for 0 steps with 1751 atoms 175.8% 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 | | 2.275e-06 | | |100.00 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4616.00 ave 4616 max 4616 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: 101072.0 ave 101072 max 101072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101072 Ave neighs/atom = 57.722444 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) = 4.520 | 4.520 | 4.520 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 -7565.6447 -7565.6447 42.217746 69.762854 6.9931586 2.4189173 2.4189173 2.8627111 -5.5724332 9.9664739 2.2520237 1462.5335 Loop time of 1.796e-06 on 1 procs for 0 steps with 1751 atoms 167.0% 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 | | 1.796e-06 | | |100.00 Nlocal: 1751.00 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4616.00 ave 4616 max 4616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50536.0 ave 50536 max 50536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101072.0 ave 101072 max 101072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101072 Ave neighs/atom = 57.722444 Neighbor list builds = 0 Dangerous builds = 0 1751 -7565.64466709516 eV 2.25202374810349 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12