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 -42.352292 0.0000000) to (29.945006 42.352292 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8102251 6.3206916 5.1737091 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -42.352292 0.0000000) to (29.945006 42.352292 5.1737091) create_atoms CPU = 0.002 seconds 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8102251 6.3206916 5.1737091 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -42.352292 0.0000000) to (29.945006 42.352292 5.1737091) create_atoms CPU = 0.001 seconds 538 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 24 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 16 atoms, new total = 1060 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 = 9 24 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) = 5.387 | 5.387 | 5.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4207.1702 0 -4207.1702 -1330.5559 1109 0 -4310.3329 0 -4310.3329 -82139.239 Loop time of 22.4302 on 1 procs for 1109 steps with 1060 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 = -4207.17022035739 -4310.3292523124 -4310.33292395798 Force two-norm initial, final = 19.350500 0.19124405 Force max component initial, final = 4.8583743 0.020532356 Final line search alpha, max atom move = 1.0000000 0.020532356 Iterations, force evaluations = 1109 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.171 | 22.171 | 22.171 | 0.0 | 98.85 Neigh | 0.070311 | 0.070311 | 0.070311 | 0.0 | 0.31 Comm | 0.1015 | 0.1015 | 0.1015 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08694 | | | 0.39 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948.00 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70648.0 ave 70648 max 70648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70648 Ave neighs/atom = 66.649057 Neighbor list builds = 20 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 : 1109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.388 | 5.388 | 5.388 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1109 0 -4310.3329 0 -4310.3329 -82139.239 13123.006 1153 0 -4340.1739 0 -4340.1739 3121.9304 12352.594 Loop time of 0.50161 on 1 procs for 44 steps with 1060 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 = -4310.33292395798 -4340.17084005304 -4340.17389218814 Force two-norm initial, final = 1170.6111 4.0040055 Force max component initial, final = 980.48238 2.7522016 Final line search alpha, max atom move = 0.00010342271 0.00028464013 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48936 | 0.48936 | 0.48936 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020048 | 0.0020048 | 0.0020048 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01025 | | | 2.04 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5943.00 ave 5943 max 5943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70604.0 ave 70604 max 70604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70604 Ave neighs/atom = 66.607547 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 = 9 24 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) = 5.271 | 5.271 | 5.271 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4340.1739 0 -4340.1739 3121.9304 Loop time of 2.166e-06 on 1 procs for 0 steps with 1060 atoms 184.7% 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 | | 2.166e-06 | | |100.00 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267.00 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73912.0 ave 73912 max 73912 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 = 73912 Ave neighs/atom = 69.728302 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) = 5.271 | 5.271 | 5.271 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 -4340.1739 -4340.1739 29.458004 84.704585 4.9504873 3121.9304 3121.9304 -180.07 9887.4302 -341.56893 2.293987 2505.2603 Loop time of 2.284e-06 on 1 procs for 0 steps with 1060 atoms 175.1% 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 | | 2.284e-06 | | |100.00 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6267.00 ave 6267 max 6267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73912.0 ave 73912 max 73912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147824.0 ave 147824 max 147824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147824 Ave neighs/atom = 139.45660 Neighbor list builds = 0 Dangerous builds = 0 1060 -4340.17389218814 eV 2.29398698484637 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23