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_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -45.113714 0.0000000) to (22.555096 45.113714 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9511185 4.9511185 3.5225141 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -45.113714 0.0000000) to (22.555096 45.113714 3.5225141) create_atoms CPU = 0.002 seconds 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9511185 4.9511185 3.5225141 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -45.113714 0.0000000) to (22.555096 45.113714 3.5225141) create_atoms CPU = 0.001 seconds 330 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 6 23 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 6 atoms, new total = 654 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_906654900816_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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.191 | 7.191 | 7.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2749.6822 0 -2749.6822 26724.727 94 0 -2794.2224 0 -2794.2224 -4872.4957 Loop time of 2.91923 on 1 procs for 94 steps with 654 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 = -2749.6822467886 -2794.21981175984 -2794.22240169591 Force two-norm initial, final = 31.257221 0.16676161 Force max component initial, final = 8.6692008 0.028816322 Final line search alpha, max atom move = 1.0000000 0.028816322 Iterations, force evaluations = 94 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8674 | 2.8674 | 2.8674 | 0.0 | 98.22 Neigh | 0.0078161 | 0.0078161 | 0.0078161 | 0.0 | 0.27 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01745 | | | 0.60 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6698.00 ave 6698 max 6698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65948.0 ave 65948 max 65948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65948 Ave neighs/atom = 100.83792 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.191 | 7.191 | 7.191 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -2794.2224 0 -2794.2224 -4872.4957 7168.6271 109 0 -2794.8827 0 -2794.8827 -4321.5344 7166.7574 Loop time of 0.296446 on 1 procs for 15 steps with 654 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2794.22240169591 -2794.88118438133 -2794.88273282499 Force two-norm initial, final = 63.219588 0.90678762 Force max component initial, final = 55.170728 0.22184635 Final line search alpha, max atom move = 0.00038116386 8.4559813e-05 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28637 | 0.28637 | 0.28637 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023937 | 0.0023937 | 0.0023937 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007682 | | | 2.59 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6707.00 ave 6707 max 6707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66138.0 ave 66138 max 66138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66138 Ave neighs/atom = 101.12844 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 6.823 | 6.823 | 6.823 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2794.8827 0 -2794.8827 -4321.5344 Loop time of 6.716e-06 on 1 procs for 0 steps with 654 atoms 178.7% 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 | | 6.716e-06 | | |100.00 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6744.00 ave 6744 max 6744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66736.0 ave 66736 max 66736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66736 Ave neighs/atom = 102.04281 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) = 6.823 | 6.823 | 6.823 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 -2794.8827 -2794.8827 22.249936 90.227427 3.5698944 -4321.5344 -4321.5344 48.924235 -13005.952 -7.5751431 2.232501 156.36445 Loop time of 6.726e-06 on 1 procs for 0 steps with 654 atoms 282.5% 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 | | 6.726e-06 | | |100.00 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6744.00 ave 6744 max 6744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66736.0 ave 66736 max 66736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133472.0 ave 133472 max 133472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133472 Ave neighs/atom = 204.08563 Neighbor list builds = 0 Dangerous builds = 0 654 -2794.88273282499 eV 2.23250098305414 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03