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 -36.607041 0.0000000) to (8.6283622 36.607041 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7522415 6.1011734 4.9815872 Created 144 atoms using lattice units in orthogonal box = (0.0000000 -36.607041 0.0000000) to (8.6283622 36.607041 4.9815872) create_atoms CPU = 0.001 seconds 144 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7522415 6.1011734 4.9815872 Created 152 atoms using lattice units in orthogonal box = (0.0000000 -36.607041 0.0000000) to (8.6283622 36.607041 4.9815872) create_atoms CPU = 0.001 seconds 152 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 18 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 8 atoms, new total = 288 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 18 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) = 7.079 | 7.079 | 7.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1229.6941 0 -1229.6941 7660.2148 121 0 -1243.7421 0 -1243.7421 -985.63511 Loop time of 0.952176 on 1 procs for 121 steps with 288 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1229.69412965367 -1243.74087094452 -1243.74208063758 Force two-norm initial, final = 6.3671001 0.11613478 Force max component initial, final = 1.2580703 0.013124115 Final line search alpha, max atom move = 1.0000000 0.013124115 Iterations, force evaluations = 121 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93464 | 0.93464 | 0.93464 | 0.0 | 98.16 Neigh | 0.0031004 | 0.0031004 | 0.0031004 | 0.0 | 0.33 Comm | 0.0092742 | 0.0092742 | 0.0092742 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005163 | | | 0.54 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216.00 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29680.0 ave 29680 max 29680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29680 Ave neighs/atom = 103.05556 Neighbor list builds = 2 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 : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.082 | 7.082 | 7.082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -1243.7421 0 -1243.7421 -985.63511 3146.9564 156 0 -1246.2565 0 -1246.2565 307.8533 3136.9702 Loop time of 0.171132 on 1 procs for 35 steps with 288 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 = -1243.74208063758 -1246.25628967561 -1246.2565238154 Force two-norm initial, final = 125.52490 1.1222643 Force max component initial, final = 100.34371 0.77401270 Final line search alpha, max atom move = 0.0021089750 0.0016323734 Iterations, force evaluations = 35 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16175 | 0.16175 | 0.16175 | 0.0 | 94.52 Neigh | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.89 Comm | 0.0014971 | 0.0014971 | 0.0014971 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006367 | | | 3.72 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4230.00 ave 4230 max 4230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29656.0 ave 29656 max 29656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29656 Ave neighs/atom = 102.97222 Neighbor list builds = 1 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 19 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) = 6.712 | 6.712 | 6.712 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1246.2565 0 -1246.2565 307.8533 Loop time of 1.717e-06 on 1 procs for 0 steps with 288 atoms 174.7% 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 | | 1.717e-06 | | |100.00 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4230.00 ave 4230 max 4230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29648.0 ave 29648 max 29648 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 = 29648 Ave neighs/atom = 102.94444 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) = 6.712 | 6.712 | 6.712 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 -1246.2565 -1246.2565 8.3731915 74.92689 5.0001342 307.8533 307.8533 383.62836 393.24641 146.68513 2.4155422 1278.7715 Loop time of 1.857e-06 on 1 procs for 0 steps with 288 atoms 161.6% 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 | | 1.857e-06 | | |100.00 Nlocal: 288.000 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4230.00 ave 4230 max 4230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29648.0 ave 29648 max 29648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59296.0 ave 59296 max 59296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59296 Ave neighs/atom = 205.88889 Neighbor list builds = 0 Dangerous builds = 0 288 -1246.2565238154 eV 2.41554224010361 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01