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 -54.628431 0.0000000) to (31.538091 54.628431 4.9455673) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6531610 4.1790058 4.9455673 Created 734 atoms using lattice units in orthogonal box = (0.0000000 -54.628431 0.0000000) to (31.538091 54.628431 4.9455673) create_atoms CPU = 0.003 seconds 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6531610 4.1790058 4.9455673 Created 734 atoms using lattice units in orthogonal box = (0.0000000 -54.628431 0.0000000) to (31.538091 54.628431 4.9455673) create_atoms CPU = 0.003 seconds 734 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 30 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 4 atoms, new total = 1464 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 30 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) = 6.263 | 6.263 | 6.263 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5916.3699 0 -5916.3699 26187.286 71 0 -6018.175 0 -6018.175 739.82627 Loop time of 4.16104 on 1 procs for 71 steps with 1464 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5916.36990033705 -6018.16929635461 -6018.17503940969 Force two-norm initial, final = 204.25508 0.25843517 Force max component initial, final = 57.051516 0.053831316 Final line search alpha, max atom move = 1.0000000 0.053831316 Iterations, force evaluations = 71 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1256 | 4.1256 | 4.1256 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018973 | 0.018973 | 0.018973 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0165 | | | 0.40 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8272.00 ave 8272 max 8272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99720.0 ave 99720 max 99720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99720 Ave neighs/atom = 68.114754 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -6018.175 0 -6018.175 739.82627 17041.203 72 0 -6018.1767 0 -6018.1767 152.84156 17046.937 Loop time of 0.0925559 on 1 procs for 1 steps with 1464 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 = -6018.17503940969 -6018.17503940969 -6018.17665173026 Force two-norm initial, final = 10.537372 3.2675878 Force max component initial, final = 10.476113 3.2404297 Final line search alpha, max atom move = 9.5455256e-05 0.00030931604 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090842 | 0.090842 | 0.090842 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037088 | 0.00037088 | 0.00037088 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001343 | | | 1.45 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8252.00 ave 8252 max 8252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100552.0 ave 100552 max 100552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100552 Ave neighs/atom = 68.683060 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 30 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) = 6.144 | 6.144 | 6.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6018.1767 0 -6018.1767 152.84156 Loop time of 3.189e-06 on 1 procs for 0 steps with 1464 atoms 156.8% 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 | | 3.189e-06 | | |100.00 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8252.00 ave 8252 max 8252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100538.0 ave 100538 max 100538 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 = 100538 Ave neighs/atom = 68.673497 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) = 6.144 | 6.144 | 6.144 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 -6018.1767 -6018.1767 31.54769 109.25686 4.945726 152.84156 152.84156 31.154311 731.93575 -304.56539 2.2774414 449.60093 Loop time of 3.515e-06 on 1 procs for 0 steps with 1464 atoms 199.1% 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 | | 3.515e-06 | | |100.00 Nlocal: 1464.00 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8252.00 ave 8252 max 8252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100538.0 ave 100538 max 100538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201076.0 ave 201076 max 201076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201076 Ave neighs/atom = 137.34699 Neighbor list builds = 0 Dangerous builds = 0 1464 -6018.17665173026 eV 2.27744137729635 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05