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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 -57.149143 0.0000000) to (28.572742 57.149143 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1524617 5.1524617 3.6583648 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -57.149143 0.0000000) to (28.572742 57.149143 3.6583648) create_atoms CPU = 0.001 seconds 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1524617 5.1524617 3.6583648 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -57.149143 0.0000000) to (28.572742 57.149143 3.6583648) create_atoms CPU = 0.001 seconds 490 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 = 8 32 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 8 atoms, new total = 972 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_699257350704_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 = 8 32 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) = 5.381 | 5.381 | 5.381 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3854.1885 0 -3854.1885 6684.9078 260 0 -3889.1923 0 -3889.1923 -9922.8756 Loop time of 4.77443 on 1 procs for 260 steps with 972 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3854.18847805991 -3889.18846394756 -3889.1923361143 Force two-norm initial, final = 25.588502 0.20108103 Force max component initial, final = 7.7657748 0.058639932 Final line search alpha, max atom move = 1.0000000 0.058639932 Iterations, force evaluations = 260 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7157 | 4.7157 | 4.7157 | 0.0 | 98.77 Neigh | 0.0098641 | 0.0098641 | 0.0098641 | 0.0 | 0.21 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02129 | | | 0.45 Nlocal: 972.000 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7328.00 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67675.0 ave 67675 max 67675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67675 Ave neighs/atom = 69.624486 Neighbor list builds = 3 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 : 260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step Temp E_pair E_mol TotEng Press Volume 260 0 -3889.1923 0 -3889.1923 -9922.8756 11947.544 309 0 -3906.7292 0 -3906.7292 -19098.188 12026.939 Loop time of 0.49522 on 1 procs for 49 steps with 972 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 = -3889.1923361143 -3906.72618390357 -3906.72920610314 Force two-norm initial, final = 520.83392 4.7417947 Force max component initial, final = 427.00566 2.5356801 Final line search alpha, max atom move = 0.00024577955 0.00062321833 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47652 | 0.47652 | 0.47652 | 0.0 | 96.22 Neigh | 0.0032179 | 0.0032179 | 0.0032179 | 0.0 | 0.65 Comm | 0.0026361 | 0.0026361 | 0.0026361 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01284 | | | 2.59 Nlocal: 972.000 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7438.00 ave 7438 max 7438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68089.0 ave 68089 max 68089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68089 Ave neighs/atom = 70.050412 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 = 8 32 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) = 5.264 | 5.264 | 5.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3906.7292 0 -3906.7292 -19098.188 Loop time of 2.254e-06 on 1 procs for 0 steps with 972 atoms 177.5% 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 | | 2.254e-06 | | |100.00 Nlocal: 972.000 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453.00 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68092.0 ave 68092 max 68092 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 = 68092 Ave neighs/atom = 70.053498 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) = 5.264 | 5.264 | 5.264 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 -3906.7292 -3906.7292 27.427781 114.29829 3.8364075 -19098.188 -19098.188 180.76683 -57121.099 -354.23171 2.2736565 460.10079 Loop time of 2.04e-06 on 1 procs for 0 steps with 972 atoms 196.1% 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 | | 2.04e-06 | | |100.00 Nlocal: 972.000 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7453.00 ave 7453 max 7453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68092.0 ave 68092 max 68092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136184.0 ave 136184 max 136184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136184 Ave neighs/atom = 140.10700 Neighbor list builds = 0 Dangerous builds = 0 972 -3906.72920610314 eV 2.27365649253943 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06