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 -43.141811 0.0000000) to (6.1011734 43.141811 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1011734 5.7522415 4.9815872 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -43.141811 0.0000000) to (6.1011734 43.141811 4.9815872) create_atoms CPU = 0.001 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1011734 5.7522415 4.9815872 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -43.141811 0.0000000) to (6.1011734 43.141811 4.9815872) create_atoms CPU = 0.001 seconds 122 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 = 2 22 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 2 atoms, new total = 240 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 = 2 22 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) = 7.116 | 7.116 | 7.116 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -973.91859 0 -973.91859 66902.815 52 0 -1033.9014 0 -1033.9014 4465.0724 Loop time of 0.347719 on 1 procs for 52 steps with 240 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -973.918590520287 -1033.9003681021 -1033.90138780396 Force two-norm initial, final = 168.54293 0.090424265 Force max component initial, final = 59.236116 0.013055667 Final line search alpha, max atom move = 1.0000000 0.013055667 Iterations, force evaluations = 52 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34128 | 0.34128 | 0.34128 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044087 | 0.0044087 | 0.0044087 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002027 | | | 0.58 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4624.00 ave 4624 max 4624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24136.0 ave 24136 max 24136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24136 Ave neighs/atom = 100.56667 Neighbor list builds = 0 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.117 | 7.117 | 7.117 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -1033.9014 0 -1033.9014 4465.0724 2622.4637 77 0 -1034.6908 0 -1034.6908 -5.6881735 2635.814 Loop time of 0.101309 on 1 procs for 25 steps with 240 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 = -1033.90138780396 -1034.69077449979 -1034.69082112892 Force two-norm initial, final = 55.227710 0.088453357 Force max component initial, final = 51.201159 0.021109901 Final line search alpha, max atom move = 0.0026045617 5.4982039e-05 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095459 | 0.095459 | 0.095459 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011135 | 0.0011135 | 0.0011135 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004736 | | | 4.68 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816.00 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200.0 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25200 Ave neighs/atom = 105.00000 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 = 2 21 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) = 6.742 | 6.742 | 6.742 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1034.6908 0 -1034.6908 -5.6881735 Loop time of 1.724e-06 on 1 procs for 0 steps with 240 atoms 116.0% 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 | | 1.724e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3952.00 ave 3952 max 3952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200.0 ave 25200 max 25200 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 = 25200 Ave neighs/atom = 105.00000 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) = 6.742 | 6.742 | 6.742 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 -1034.6908 -1034.6908 6.2485948 85.47645 4.934986 -5.6881735 -5.6881735 -13.141677 -1.9983197 -1.9245243 2.4193554 1090.1938 Loop time of 2.179e-06 on 1 procs for 0 steps with 240 atoms 183.6% 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 | | 2.179e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3952.00 ave 3952 max 3952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25200.0 ave 25200 max 25200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50400.0 ave 50400 max 50400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50400 Ave neighs/atom = 210.00000 Neighbor list builds = 0 Dangerous builds = 0 240 -1034.69082112892 eV 2.41935544501712 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00