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 -40.779571 0.0000000) to (28.833021 40.779571 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5944667 6.0859775 4.9815872 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -40.779571 0.0000000) to (28.833021 40.779571 4.9815872) create_atoms CPU = 0.002 seconds 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5944667 6.0859775 4.9815872 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -40.779571 0.0000000) to (28.833021 40.779571 4.9815872) create_atoms CPU = 0.001 seconds 538 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 = 8 20 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 16 atoms, new total = 1060 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 = 8 20 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) = 7.729 | 7.729 | 7.729 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4492.6614 0 -4492.6614 6848.0575 206 0 -4566.8164 0 -4566.8164 -22594.417 Loop time of 4.85864 on 1 procs for 206 steps with 1060 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 = -4492.66143427642 -4566.81254954737 -4566.81636993305 Force two-norm initial, final = 37.266614 0.19959442 Force max component initial, final = 9.6618295 0.036884979 Final line search alpha, max atom move = 1.0000000 0.036884979 Iterations, force evaluations = 206 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7968 | 4.7968 | 4.7968 | 0.0 | 98.73 Neigh | 0.019726 | 0.019726 | 0.019726 | 0.0 | 0.41 Comm | 0.024168 | 0.024168 | 0.024168 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01798 | | | 0.37 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7500.00 ave 7500 max 7500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108490.0 ave 108490 max 108490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108490 Ave neighs/atom = 102.34906 Neighbor list builds = 4 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 : 206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.732 | 7.732 | 7.732 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206 0 -4566.8164 0 -4566.8164 -22594.417 11714.683 213 0 -4567.8756 0 -4567.8756 78.609935 11588.843 Loop time of 0.117982 on 1 procs for 7 steps with 1060 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 = -4566.81636993304 -4567.87106837575 -4567.87563543491 Force two-norm initial, final = 272.29980 1.9341706 Force max component initial, final = 196.59560 1.3059318 Final line search alpha, max atom move = 0.00012359283 0.00016140380 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11522 | 0.11522 | 0.11522 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050571 | 0.00050571 | 0.00050571 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002258 | | | 1.91 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477.00 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108260.0 ave 108260 max 108260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108260 Ave neighs/atom = 102.13208 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 = 7 20 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) = 7.363 | 7.363 | 7.363 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4567.8756 0 -4567.8756 78.609935 Loop time of 1.777e-06 on 1 procs for 0 steps with 1060 atoms 168.8% 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 | | 1.777e-06 | | |100.00 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7532.00 ave 7532 max 7532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109092.0 ave 109092 max 109092 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 = 109092 Ave neighs/atom = 102.91698 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) = 7.363 | 7.363 | 7.363 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 -4567.8756 -4567.8756 28.643406 81.559143 4.9606976 78.609935 78.609935 -179.35988 584.46933 -169.27965 2.2809354 4094.0831 Loop time of 1.611e-06 on 1 procs for 0 steps with 1060 atoms 186.2% 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 | | 1.611e-06 | | |100.00 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7532.00 ave 7532 max 7532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109092.0 ave 109092 max 109092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218184.0 ave 218184 max 218184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218184 Ave neighs/atom = 205.83396 Neighbor list builds = 0 Dangerous builds = 0 1060 -4567.87563543491 eV 2.28093544919006 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05