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 = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -45.976361 0.0000000) to (9.3848855 45.976361 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2658570 4.1796692 4.6207982 Created 263 atoms using lattice units in orthogonal box = (0.0000000 -45.976361 0.0000000) to (9.3848855 45.976361 6.9311973) create_atoms CPU = 0.001 seconds 263 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2658570 4.1796692 4.6207982 Created 265 atoms using lattice units in orthogonal box = (0.0000000 -45.976361 0.0000000) to (9.3848855 45.976361 6.9311973) create_atoms CPU = 0.001 seconds 265 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 = 3 23 2 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 0 atoms, new total = 528 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 = 3 23 2 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) = 7.253 | 7.253 | 7.253 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2226.511 0 -2226.511 45781.685 43 0 -2297.5319 0 -2297.5319 1612.1046 Loop time of 0.516281 on 1 procs for 43 steps with 528 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 = -2226.51098678777 -2297.53000879221 -2297.53194142306 Force two-norm initial, final = 175.83612 0.12937536 Force max component initial, final = 78.140556 0.021405148 Final line search alpha, max atom move = 1.0000000 0.021405148 Iterations, force evaluations = 43 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5075 | 0.5075 | 0.5075 | 0.0 | 98.30 Neigh | 0.0027629 | 0.0027629 | 0.0027629 | 0.0 | 0.54 Comm | 0.0036567 | 0.0036567 | 0.0036567 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002361 | | | 0.46 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5220.00 ave 5220 max 5220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48016.0 ave 48016 max 48016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48016 Ave neighs/atom = 90.939394 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.253 | 7.253 | 7.253 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -2297.5319 0 -2297.5319 1612.1046 5981.386 47 0 -2297.5808 0 -2297.5808 -52.730689 5986.4021 Loop time of 0.0372833 on 1 procs for 4 steps with 528 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 = -2297.53194142306 -2297.5807457756 -2297.58084196056 Force two-norm initial, final = 27.171672 0.60186463 Force max component initial, final = 23.844525 0.56514576 Final line search alpha, max atom move = 0.00078348216 0.00044278162 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0361 | 0.0361 | 0.0361 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026367 | 0.00026367 | 0.00026367 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009201 | | | 2.47 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5168.00 ave 5168 max 5168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47875.0 ave 47875 max 47875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47875 Ave neighs/atom = 90.672348 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 = 3 23 2 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) = 6.884 | 6.884 | 6.884 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2297.5808 0 -2297.5808 -52.730689 Loop time of 1.572e-06 on 1 procs for 0 steps with 528 atoms 190.8% 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 | | 1.572e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5211.00 ave 5211 max 5211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47860.0 ave 47860 max 47860 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 = 47860 Ave neighs/atom = 90.643939 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) = 6.884 | 6.884 | 6.884 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 -2297.5808 -2297.5808 9.3627512 92.210251 6.9339898 -52.730689 -52.730689 -150.8966 -2.4730481 -4.8224213 2.1922743 276.24977 Loop time of 1.547e-06 on 1 procs for 0 steps with 528 atoms 193.9% 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 | | 1.547e-06 | | |100.00 Nlocal: 528.000 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5211.00 ave 5211 max 5211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47860.0 ave 47860 max 47860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95720.0 ave 95720 max 95720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95720 Ave neighs/atom = 181.28788 Neighbor list builds = 0 Dangerous builds = 0 528 -2297.58084196056 eV 2.19227434389614 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00