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 -36.587693 0.0000000) to (3.6584034 36.587693 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -36.587693 0.0000000) to (3.6584034 36.587693 3.6584034) create_atoms CPU = 0.001 seconds 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -36.587693 0.0000000) to (3.6584034 36.587693 3.6584034) create_atoms CPU = 0.000 seconds 42 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 = 2 21 2 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 = 84 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 = 2 21 2 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) = 5.153 | 5.153 | 5.153 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -281.54929 0 -281.54929 269276.09 29 0 -326.50667 0 -326.50667 35761.72 Loop time of 0.0402748 on 1 procs for 29 steps with 84 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 = -281.549286808256 -326.506346765108 -326.506672931467 Force two-norm initial, final = 39.442784 0.064735865 Force max component initial, final = 10.666933 0.012229820 Final line search alpha, max atom move = 1.0000000 0.012229820 Iterations, force evaluations = 29 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038985 | 0.038985 | 0.038985 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080838 | 0.00080838 | 0.00080838 | 0.0 | 2.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000481 | | | 1.19 Nlocal: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166.00 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5820.00 ave 5820 max 5820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5820 Ave neighs/atom = 69.285714 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -326.50667 0 -326.50667 35761.72 979.3732 54 0 -327.22685 0 -327.22685 -8879.5371 1027.9679 Loop time of 0.0241045 on 1 procs for 25 steps with 84 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 = -326.506672931467 -327.226537184981 -327.2268495747 Force two-norm initial, final = 40.790590 0.29299367 Force max component initial, final = 28.843267 0.068291538 Final line search alpha, max atom move = 0.0018265459 0.00012473763 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022055 | 0.022055 | 0.022055 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042027 | 0.00042027 | 0.00042027 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00163 | | | 6.76 Nlocal: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166.00 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5824.00 ave 5824 max 5824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5824 Ave neighs/atom = 69.333333 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 21 2 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) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -327.22685 0 -327.22685 -8879.5371 Loop time of 2.021e-06 on 1 procs for 0 steps with 84 atoms 247.4% 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 | | 2.021e-06 | | |100.00 Nlocal: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166.00 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808.00 ave 5808 max 5808 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 = 5808 Ave neighs/atom = 69.142857 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) = 5.035 | 5.035 | 5.035 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 -327.22685 -327.22685 3.7480663 73.175386 3.7480663 -8879.5371 -8879.5371 -109.04691 -26420.517 -109.04691 2.4557474 0.34814768 Loop time of 2.317e-06 on 1 procs for 0 steps with 84 atoms 129.5% 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 | | 2.317e-06 | | |100.00 Nlocal: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166.00 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808.00 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11616.0 ave 11616 max 11616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11616 Ave neighs/atom = 138.28571 Neighbor list builds = 0 Dangerous builds = 0 84 -327.2268495747 eV 2.45574737253832 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00