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 -48.430085 0.0000000) to (13.180041 48.430085 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6485890 5.3807292 5.7522415 Created 508 atoms using lattice units in orthogonal box = (0.0000000 -48.430085 0.0000000) to (13.180041 48.430085 8.6283622) create_atoms CPU = 0.002 seconds 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6485890 5.3807292 5.7522415 Created 508 atoms using lattice units in orthogonal box = (0.0000000 -48.430085 0.0000000) to (13.180041 48.430085 8.6283622) create_atoms CPU = 0.001 seconds 508 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 = 4 24 3 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 16 atoms, new total = 1000 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 = 4 24 3 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) = 7.863 | 7.863 | 7.863 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4237.7136 0 -4237.7136 8514.9806 76 0 -4296.6784 0 -4296.6784 -4818.2803 Loop time of 2.10792 on 1 procs for 76 steps with 1000 atoms 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4237.71358017511 -4296.67508075752 -4296.67839713596 Force two-norm initial, final = 40.153755 0.18260061 Force max component initial, final = 9.5542094 0.012254614 Final line search alpha, max atom move = 1.0000000 0.012254614 Iterations, force evaluations = 76 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0855 | 2.0855 | 2.0855 | 0.0 | 98.94 Neigh | 0.0055227 | 0.0055227 | 0.0055227 | 0.0 | 0.26 Comm | 0.0087547 | 0.0087547 | 0.0087547 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008142 | | | 0.39 Nlocal: 1000.00 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6709.00 ave 6709 max 6709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101720.0 ave 101720 max 101720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101720 Ave neighs/atom = 101.72000 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.865 | 7.865 | 7.865 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -4296.6784 0 -4296.6784 -4818.2803 11015.149 87 0 -4297.5924 0 -4297.5924 -1646.0462 11005.534 Loop time of 0.178714 on 1 procs for 11 steps with 1000 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 = -4296.67839713596 -4297.58889391848 -4297.5924464793 Force two-norm initial, final = 141.54128 1.1825345 Force max component initial, final = 127.51631 0.24478364 Final line search alpha, max atom move = 0.00014659433 3.5883892e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17443 | 0.17443 | 0.17443 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066331 | 0.00066331 | 0.00066331 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003621 | | | 2.03 Nlocal: 1000.00 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6871.00 ave 6871 max 6871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104244.0 ave 104244 max 104244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104244 Ave neighs/atom = 104.24400 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 = 4 24 3 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) = 7.497 | 7.497 | 7.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4297.5924 0 -4297.5924 -1646.0462 Loop time of 1.841e-06 on 1 procs for 0 steps with 1000 atoms 108.6% 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 | | 1.841e-06 | | |100.00 Nlocal: 1000.00 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6854.00 ave 6854 max 6854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104268.0 ave 104268 max 104268 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 = 104268 Ave neighs/atom = 104.26800 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) = 7.497 | 7.497 | 7.497 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 -4297.5924 -4297.5924 13.298942 96.860171 8.5437548 -1646.0462 -1646.0462 -35.956878 -4901.9193 -0.26250918 2.2918528 4181.2374 Loop time of 2.058e-06 on 1 procs for 0 steps with 1000 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 | | 2.058e-06 | | |100.00 Nlocal: 1000.00 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6854.00 ave 6854 max 6854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104268.0 ave 104268 max 104268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208536.0 ave 208536 max 208536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208536 Ave neighs/atom = 208.53600 Neighbor list builds = 0 Dangerous builds = 0 1000 -4297.5924464793 eV 2.29185278760384 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02