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 -69.745744 0.0000000) to (42.708214 69.745744 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9390452 4.9815872 5.7522415 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -69.745744 0.0000000) to (42.708214 69.745744 8.6283622) create_atoms CPU = 0.003 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9390452 4.9815872 5.7522415 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -69.745744 0.0000000) to (42.708214 69.745744 8.6283622) create_atoms CPU = 0.003 seconds 2358 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 = 11 35 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 52 atoms, new total = 4664 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 = 11 35 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) = 16.55 | 16.55 | 16.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19828.005 0 -19828.005 3038.9966 510 0 -20087.341 0 -20087.341 -15438.679 Loop time of 56.404 on 1 procs for 510 steps with 4664 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 = -19828.0054197617 -20087.3220870921 -20087.3412375522 Force two-norm initial, final = 65.638442 0.50917155 Force max component initial, final = 8.1770316 0.13046473 Final line search alpha, max atom move = 0.51472830 0.067153886 Iterations, force evaluations = 510 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.786 | 55.786 | 55.786 | 0.0 | 98.90 Neigh | 0.29496 | 0.29496 | 0.29496 | 0.0 | 0.52 Comm | 0.14473 | 0.14473 | 0.14473 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1783 | | | 0.32 Nlocal: 4664.00 ave 4664 max 4664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16276.0 ave 16276 max 16276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477153.0 ave 477153 max 477153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477153 Ave neighs/atom = 102.30553 Neighbor list builds = 13 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 : 510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 510 0 -20087.341 0 -20087.341 -15438.679 51402.884 519 0 -20090.811 0 -20090.811 1028.1603 51025.837 Loop time of 0.688173 on 1 procs for 9 steps with 4664 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 = -20087.3412375523 -20090.8088714019 -20090.8108629529 Force two-norm initial, final = 978.70286 1.5970486 Force max component initial, final = 922.76038 0.30064652 Final line search alpha, max atom move = 3.8372774e-05 1.1536641e-05 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67827 | 0.67827 | 0.67827 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008502 | | | 1.24 Nlocal: 4664.00 ave 4664 max 4664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16277.0 ave 16277 max 16277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477141.0 ave 477141 max 477141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477141 Ave neighs/atom = 102.30296 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 = 11 35 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) = 15.43 | 15.43 | 15.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20090.811 0 -20090.811 1028.1603 Loop time of 2.101e-06 on 1 procs for 0 steps with 4664 atoms 190.4% 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 | | 2.101e-06 | | |100.00 Nlocal: 4664.00 ave 4664 max 4664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16415.0 ave 16415 max 16415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478398.0 ave 478398 max 478398 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 = 478398 Ave neighs/atom = 102.57247 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) = 15.43 | 15.43 | 15.43 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 -20090.811 -20090.811 42.71843 139.49149 8.5630237 1028.1603 1028.1603 1.4410348 3073.6712 9.3686104 2.2226751 20008.604 Loop time of 2.558e-06 on 1 procs for 0 steps with 4664 atoms 195.5% 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 | | 2.558e-06 | | |100.00 Nlocal: 4664.00 ave 4664 max 4664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16415.0 ave 16415 max 16415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478398.0 ave 478398 max 478398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956796.0 ave 956796 max 956796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956796 Ave neighs/atom = 205.14494 Neighbor list builds = 0 Dangerous builds = 0 4664 -20090.8108629529 eV 2.22267513311549 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:57