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_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created orthogonal box = (0.0000000 -48.534206 0.0000000) to (29.721010 48.534206 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4038200 5.5152507 5.9741478 Created 1041 atoms using lattice units in orthogonal box = (0.0000000 -48.534206 0.0000000) to (29.721010 48.534206 8.9612217) create_atoms CPU = 0.002 seconds 1041 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4038200 5.5152507 5.9741478 Created 1065 atoms using lattice units in orthogonal box = (0.0000000 -48.534206 0.0000000) to (29.721010 48.534206 8.9612217) create_atoms CPU = 0.001 seconds 1065 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 = 9 27 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 0 atoms, new total = 2106 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_731771351835_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 27 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) = 6.326 | 6.326 | 6.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7986.355 0 -7986.355 27461.064 951 0 -8277.0533 0 -8277.0533 -62023.487 Loop time of 43.4384 on 1 procs for 951 steps with 2106 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 = -7986.35498396479 -8277.04541544183 -8277.05332890944 Force two-norm initial, final = 295.97388 0.30847739 Force max component initial, final = 92.678839 0.11218613 Final line search alpha, max atom move = 1.0000000 0.11218613 Iterations, force evaluations = 951 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.006 | 43.006 | 43.006 | 0.0 | 99.00 Neigh | 0.13662 | 0.13662 | 0.13662 | 0.0 | 0.31 Comm | 0.128 | 0.128 | 0.128 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1679 | | | 0.39 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7359.00 ave 7359 max 7359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143293.0 ave 143293 max 143293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143293 Ave neighs/atom = 68.040361 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 : 951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes Step Temp E_pair E_mol TotEng Press Volume 951 0 -8277.0533 0 -8277.0533 -62023.487 25852.867 976 0 -8301.2129 0 -8301.2129 112.28887 24713.209 Loop time of 0.660757 on 1 procs for 25 steps with 2106 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 = -8277.05332890942 -8301.2074853677 -8301.21290118393 Force two-norm initial, final = 1746.5610 5.5525127 Force max component initial, final = 1158.5298 2.6891160 Final line search alpha, max atom move = 8.2571244e-05 0.00022204366 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64136 | 0.64136 | 0.64136 | 0.0 | 97.06 Neigh | 0.0078036 | 0.0078036 | 0.0078036 | 0.0 | 1.18 Comm | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009784 | | | 1.48 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7532.00 ave 7532 max 7532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149308.0 ave 149308 max 149308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149308 Ave neighs/atom = 70.896486 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 = 9 27 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) = 6.209 | 6.209 | 6.209 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8301.2129 0 -8301.2129 112.28887 Loop time of 2.084e-06 on 1 procs for 0 steps with 2106 atoms 191.9% 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 | | 2.084e-06 | | |100.00 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581.00 ave 7581 max 7581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150019.0 ave 150019 max 150019 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 = 150019 Ave neighs/atom = 71.234093 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) = 6.209 | 6.209 | 6.209 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 -8301.2129 -8301.2129 29.379746 96.234532 8.7407797 112.28887 112.28887 81.202576 85.615197 170.04885 2.2118364 5145.1079 Loop time of 2.425e-06 on 1 procs for 0 steps with 2106 atoms 206.2% 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 | | 2.425e-06 | | |100.00 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581.00 ave 7581 max 7581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150019.0 ave 150019 max 150019 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300038.0 ave 300038 max 300038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300038 Ave neighs/atom = 142.46819 Neighbor list builds = 0 Dangerous builds = 0 2106 -8301.21290118393 eV 2.21183642531221 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:44