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 -61.011734 0.0000000) to (24.907936 61.011734 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9779047 5.2876836 5.7522415 Created 1196 atoms using lattice units in orthogonal box = (0.0000000 -61.011734 0.0000000) to (24.907936 61.011734 8.6283622) create_atoms CPU = 0.002 seconds 1196 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9779047 5.2876836 5.7522415 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -61.011734 0.0000000) to (24.907936 61.011734 8.6283622) create_atoms CPU = 0.002 seconds 1204 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 = 7 30 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 0 atoms, new total = 2400 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 = 7 30 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) = 8.647 | 8.647 | 8.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9912.4624 0 -9912.4624 25882.901 530 0 -10356.926 0 -10356.926 -4363.2763 Loop time of 33.3366 on 1 procs for 530 steps with 2400 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9912.46237520621 -10356.9159230689 -10356.9258089176 Force two-norm initial, final = 185.45992 0.32404869 Force max component initial, final = 35.975064 0.030635998 Final line search alpha, max atom move = 0.83773947 0.025664985 Iterations, force evaluations = 530 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.96 | 32.96 | 32.96 | 0.0 | 98.87 Neigh | 0.15609 | 0.15609 | 0.15609 | 0.0 | 0.47 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1151 | | | 0.35 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620.0 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248119.0 ave 248119 max 248119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248119 Ave neighs/atom = 103.38292 Neighbor list builds = 12 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 : 530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.650 | 8.650 | 8.650 Mbytes Step Temp E_pair E_mol TotEng Press Volume 530 0 -10356.926 0 -10356.926 -4363.2763 26224.637 546 0 -10361.878 0 -10361.878 -12.042439 26184.679 Loop time of 0.581793 on 1 procs for 16 steps with 2400 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 = -10356.9258089177 -10361.8758678546 -10361.8778976772 Force two-norm initial, final = 507.51416 1.5606498 Force max component initial, final = 329.55250 0.34480100 Final line search alpha, max atom move = 0.00011656202 4.0190703e-05 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57097 | 0.57097 | 0.57097 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001491 | 0.001491 | 0.001491 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009333 | | | 1.60 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623.0 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247682.0 ave 247682 max 247682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247682 Ave neighs/atom = 103.20083 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 30 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) = 8.281 | 8.281 | 8.281 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10361.878 0 -10361.878 -12.042439 Loop time of 2.373e-06 on 1 procs for 0 steps with 2400 atoms 126.4% 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 | | 2.373e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646.0 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246654.0 ave 246654 max 246654 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 = 246654 Ave neighs/atom = 102.77250 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) = 8.281 | 8.281 | 8.281 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 -10361.878 -10361.878 25.289267 121.23554 8.5404562 -12.042439 -12.042439 -21.420525 -5.6174443 -9.089347 2.2975735 9660.0679 Loop time of 2.328e-06 on 1 procs for 0 steps with 2400 atoms 257.7% 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 | | 2.328e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646.0 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246654.0 ave 246654 max 246654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 493308.0 ave 493308 max 493308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493308 Ave neighs/atom = 205.54500 Neighbor list builds = 0 Dangerous builds = 0 2400 -10361.8778976772 eV 2.29757347054021 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34