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 -37.444839 0.0000000) to (37.444839 37.444839 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9705538 4.9705538 3.5225141 Created 451 atoms using lattice units in orthogonal box = (0.0000000 -37.444839 0.0000000) to (37.444839 37.444839 3.5225141) create_atoms CPU = 0.001 seconds 451 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9705538 4.9705538 3.5225141 Created 453 atoms using lattice units in orthogonal box = (0.0000000 -37.444839 0.0000000) to (37.444839 37.444839 3.5225141) create_atoms CPU = 0.001 seconds 453 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 = 10 19 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 0 atoms, new total = 904 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 = 10 19 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) = 7.269 | 7.269 | 7.269 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3517.3374 0 -3517.3374 84271.352 60 0 -3864.1462 0 -3864.1462 -3683.135 Loop time of 2.16471 on 1 procs for 60 steps with 904 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3517.3373817182 -3864.14260026403 -3864.14619824934 Force two-norm initial, final = 403.68870 0.21990810 Force max component initial, final = 70.114157 0.063992412 Final line search alpha, max atom move = 1.0000000 0.063992412 Iterations, force evaluations = 60 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1312 | 2.1312 | 2.1312 | 0.0 | 98.45 Neigh | 0.0099732 | 0.0099732 | 0.0099732 | 0.0 | 0.46 Comm | 0.013604 | 0.013604 | 0.013604 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009964 | | | 0.46 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7839.00 ave 7839 max 7839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92380.0 ave 92380 max 92380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92380 Ave neighs/atom = 102.19027 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.269 | 7.269 | 7.269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -3864.1462 0 -3864.1462 -3683.135 9877.9464 88 0 -3865.8245 0 -3865.8245 168.77016 9851.7053 Loop time of 0.859865 on 1 procs for 28 steps with 904 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3864.14619824934 -3865.82173521446 -3865.82446087996 Force two-norm initial, final = 112.35896 2.3208672 Force max component initial, final = 83.270619 1.8298766 Final line search alpha, max atom move = 0.00010928785 0.00019998327 Iterations, force evaluations = 28 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8333 | 0.8333 | 0.8333 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042919 | 0.0042919 | 0.0042919 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02227 | | | 2.59 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7859.00 ave 7859 max 7859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92107.0 ave 92107 max 92107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92107 Ave neighs/atom = 101.88827 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 = 10 19 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) = 6.901 | 6.901 | 6.901 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3865.8245 0 -3865.8245 168.77016 Loop time of 3.577e-06 on 1 procs for 0 steps with 904 atoms 167.7% 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 | | 3.577e-06 | | |100.00 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915.00 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92858.0 ave 92858 max 92858 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 = 92858 Ave neighs/atom = 102.71903 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) = 6.901 | 6.901 | 6.901 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 -3865.8245 -3865.8245 36.931112 74.277123 3.5914015 168.77016 168.77016 159.86698 43.032065 303.41144 2.2705766 166.28546 Loop time of 3.813e-06 on 1 procs for 0 steps with 904 atoms 209.8% 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 | | 3.813e-06 | | |100.00 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915.00 ave 7915 max 7915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92858.0 ave 92858 max 92858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185716.0 ave 185716 max 185716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185716 Ave neighs/atom = 205.43805 Neighbor list builds = 0 Dangerous builds = 0 904 -3865.82446087996 eV 2.27057662706482 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03