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 -37.610159 0.0000000) to (21.714235 37.610159 6.1011734) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7142725 5.2786188 6.1011734 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -37.610159 0.0000000) to (21.714235 37.610159 6.1011734) create_atoms CPU = 0.003 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7142725 5.2786188 6.1011734 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.610159 0.0000000) to (21.714235 37.610159 6.1011734) create_atoms CPU = 0.003 seconds 458 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 = 6 19 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 2 atoms, new total = 912 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 = 6 19 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) = 7.319 | 7.319 | 7.319 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3623.7617 0 -3623.7617 52122.35 308 0 -3910.2741 0 -3910.2741 29463.855 Loop time of 14.6666 on 1 procs for 308 steps with 912 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3623.76170957556 -3910.27076016906 -3910.27411866116 Force two-norm initial, final = 255.23840 0.19796083 Force max component initial, final = 94.179030 0.042098695 Final line search alpha, max atom move = 1.0000000 0.042098695 Iterations, force evaluations = 308 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.443 | 14.443 | 14.443 | 0.0 | 98.47 Neigh | 0.062425 | 0.062425 | 0.062425 | 0.0 | 0.43 Comm | 0.090215 | 0.090215 | 0.090215 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07115 | | | 0.49 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6279.00 ave 6279 max 6279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94420.0 ave 94420 max 94420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94420 Ave neighs/atom = 103.53070 Neighbor list builds = 6 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 : 308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.320 | 7.320 | 7.320 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308 0 -3910.2741 0 -3910.2741 29463.855 9965.3619 333 0 -3914.0605 0 -3914.0605 -12.352068 10125.078 Loop time of 0.665564 on 1 procs for 25 steps with 912 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 = -3910.27411866116 -3914.05993904999 -3914.06048698824 Force two-norm initial, final = 377.99119 2.1723110 Force max component initial, final = 348.91885 1.1694638 Final line search alpha, max atom move = 0.00063453041 0.00074206034 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64846 | 0.64846 | 0.64846 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035896 | 0.0035896 | 0.0035896 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01352 | | | 2.03 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6274.00 ave 6274 max 6274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94420.0 ave 94420 max 94420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94420 Ave neighs/atom = 103.53070 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 = 6 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) = 6.950 | 6.950 | 6.950 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3914.0605 0 -3914.0605 -12.352068 Loop time of 6.675e-06 on 1 procs for 0 steps with 912 atoms 194.8% 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 | | 6.675e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6217.00 ave 6217 max 6217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93002.0 ave 93002 max 93002 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 = 93002 Ave neighs/atom = 101.97588 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) = 6.950 | 6.950 | 6.950 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 -3914.0605 -3914.0605 21.653988 74.821619 6.2493287 -12.352068 -12.352068 120.28772 32.203891 -189.54781 2.2322449 3361.0257 Loop time of 6.856e-06 on 1 procs for 0 steps with 912 atoms 306.3% 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 | | 6.856e-06 | | |100.00 Nlocal: 912.000 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6217.00 ave 6217 max 6217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93002.0 ave 93002 max 93002 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186004.0 ave 186004 max 186004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186004 Ave neighs/atom = 203.95175 Neighbor list builds = 0 Dangerous builds = 0 912 -3914.06048698824 eV 2.23224491130692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15