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_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -57.615645 0.0000000) to (35.279992 57.615645 8.9611270) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6903213 5.5753535 5.9740847 Created 1493 atoms using lattice units in orthogonal box = (0.0000000 -57.615645 0.0000000) to (35.279992 57.615645 8.9611270) create_atoms CPU = 0.002 seconds 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6903213 5.5753535 5.9740847 Created 1493 atoms using lattice units in orthogonal box = (0.0000000 -57.615645 0.0000000) to (35.279992 57.615645 8.9611270) create_atoms CPU = 0.002 seconds 1493 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 35 atoms, new total = 2951 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_237089298463_001#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.471 | 6.471 | 6.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11724.578 0 -11724.578 -126.14507 836 0 -11924.993 0 -11924.993 -64892.614 Loop time of 49.9716 on 1 procs for 836 steps with 2951 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 = -11724.5775130022 -11924.9834955179 -11924.9934696181 Force two-norm initial, final = 40.546275 0.28947164 Force max component initial, final = 6.3601794 0.025236133 Final line search alpha, max atom move = 1.0000000 0.025236133 Iterations, force evaluations = 836 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.481 | 49.481 | 49.481 | 0.0 | 99.02 Neigh | 0.18679 | 0.18679 | 0.18679 | 0.0 | 0.37 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1712 | | | 0.34 Nlocal: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421.00 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202998.0 ave 202998 max 202998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202998 Ave neighs/atom = 68.789563 Neighbor list builds = 17 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 : 836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.236 | 7.236 | 7.236 Mbytes Step Temp E_pair E_mol TotEng Press Volume 836 0 -11924.993 0 -11924.993 -64892.614 36430.198 890 0 -11975.082 0 -11975.082 -22719.66 35394.457 Loop time of 1.8228 on 1 procs for 54 steps with 2951 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 = -11924.9934696181 -11975.0810860842 -11975.0820849461 Force two-norm initial, final = 2178.0252 11.616473 Force max component initial, final = 2171.9886 9.1172252 Final line search alpha, max atom move = 0.00068241978 0.0062217748 Iterations, force evaluations = 54 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7813 | 1.7813 | 1.7813 | 0.0 | 97.72 Neigh | 0.010422 | 0.010422 | 0.010422 | 0.0 | 0.57 Comm | 0.0043509 | 0.0043509 | 0.0043509 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02673 | | | 1.47 Nlocal: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9501.00 ave 9501 max 9501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206096.0 ave 206096 max 206096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206096 Ave neighs/atom = 69.839376 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 32 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) 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) = 7.117 | 7.117 | 7.117 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11975.082 0 -11975.082 -22719.66 Loop time of 1.962e-06 on 1 procs for 0 steps with 2951 atoms 203.9% 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 | | 1.962e-06 | | |100.00 Nlocal: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408.00 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207810.0 ave 207810 max 207810 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 = 207810 Ave neighs/atom = 70.420197 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) = 7.117 | 7.117 | 7.117 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 -11975.082 -11975.082 33.630972 115.23129 9.1332516 -22719.66 -22719.66 393.41301 -68819.319 266.92697 2.2999092 5282.0037 Loop time of 1.957e-06 on 1 procs for 0 steps with 2951 atoms 255.5% 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 | | 1.957e-06 | | |100.00 Nlocal: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408.00 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207810.0 ave 207810 max 207810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415620.0 ave 415620 max 415620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415620 Ave neighs/atom = 140.84039 Neighbor list builds = 0 Dangerous builds = 0 2951 -11975.0820849461 eV 2.29990920104093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:52