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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -49.458528 0.0000000) to (20.190194 49.458528 6.9940883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8456465 4.2861583 4.6627255 Created 602 atoms using lattice units in orthogonal box = (0.0000000 -49.458528 0.0000000) to (20.190194 49.458528 6.9940883) create_atoms CPU = 0.001 seconds 602 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8456465 4.2861583 4.6627255 Created 602 atoms using lattice units in orthogonal box = (0.0000000 -49.458528 0.0000000) to (20.190194 49.458528 6.9940883) create_atoms CPU = 0.001 seconds 602 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 = 6 28 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 = 1196 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 = 6 28 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) = 5.464 | 5.464 | 5.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4859.3196 0 -4859.3196 14977.927 64 0 -4909.0548 0 -4909.0548 -833.12871 Loop time of 2.04343 on 1 procs for 64 steps with 1196 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4859.31955176083 -4909.05088555246 -4909.05476131101 Force two-norm initial, final = 86.076262 0.19499305 Force max component initial, final = 23.567130 0.036652973 Final line search alpha, max atom move = 1.0000000 0.036652973 Iterations, force evaluations = 64 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0193 | 2.0193 | 2.0193 | 0.0 | 98.82 Neigh | 0.0041265 | 0.0041265 | 0.0041265 | 0.0 | 0.20 Comm | 0.009466 | 0.009466 | 0.009466 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01053 | | | 0.52 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5896.00 ave 5896 max 5896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81508.0 ave 81508 max 81508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81508 Ave neighs/atom = 68.150502 Neighbor list builds = 1 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.465 | 5.465 | 5.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -4909.0548 0 -4909.0548 -833.12871 13968.275 66 0 -4909.0665 0 -4909.0665 863.2614 13954.633 Loop time of 0.13229 on 1 procs for 2 steps with 1196 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4909.05476131101 -4909.06592476187 -4909.06654613759 Force two-norm initial, final = 27.277015 0.20138624 Force max component initial, final = 25.395499 0.039715344 Final line search alpha, max atom move = 0.00023435503 9.3074906e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12937 | 0.12937 | 0.12937 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050229 | 0.00050229 | 0.00050229 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002422 | | | 1.83 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5960.00 ave 5960 max 5960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81494.0 ave 81494 max 81494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81494 Ave neighs/atom = 68.138796 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 = 6 28 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) = 5.346 | 5.346 | 5.346 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4909.0665 0 -4909.0665 863.2614 Loop time of 6.842e-06 on 1 procs for 0 steps with 1196 atoms 160.8% 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 | | 6.842e-06 | | |100.00 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5960.00 ave 5960 max 5960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81506.0 ave 81506 max 81506 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 = 81506 Ave neighs/atom = 68.148829 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) = 5.346 | 5.346 | 5.346 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 -4909.0665 -4909.0665 20.172106 98.917056 6.9935225 863.2614 863.2614 0.20709864 2590.8373 -1.2601603 2.2471648 561.69764 Loop time of 4.639e-06 on 1 procs for 0 steps with 1196 atoms 194.0% 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 | | 4.639e-06 | | |100.00 Nlocal: 1196.00 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5960.00 ave 5960 max 5960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81506.0 ave 81506 max 81506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163012.0 ave 163012 max 163012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163012 Ave neighs/atom = 136.29766 Neighbor list builds = 0 Dangerous builds = 0 1196 -4909.06654613759 eV 2.24716480894745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03