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 -52.252453 0.0000000) to (36.948064 52.252453 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7957747 4.6105105 5.1737638 Created 813 atoms using lattice units in orthogonal box = (0.0000000 -52.252453 0.0000000) to (36.948064 52.252453 5.1737638) create_atoms CPU = 0.002 seconds 813 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7957747 4.6105105 5.1737638 Created 821 atoms using lattice units in orthogonal box = (0.0000000 -52.252453 0.0000000) to (36.948064 52.252453 5.1737638) create_atoms CPU = 0.002 seconds 821 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 = 11 29 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 = 1634 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 = 11 29 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) = 6.284 | 6.284 | 6.284 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5157.7059 0 -5157.7059 160086.1 798 0 -6435.821 0 -6435.821 -59956.107 Loop time of 27.2231 on 1 procs for 798 steps with 1634 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 = -5157.70590157899 -6435.81551991714 -6435.82101428907 Force two-norm initial, final = 1893.3578 0.25506599 Force max component initial, final = 297.78953 0.034696983 Final line search alpha, max atom move = 1.0000000 0.034696983 Iterations, force evaluations = 798 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.879 | 26.879 | 26.879 | 0.0 | 98.74 Neigh | 0.085809 | 0.085809 | 0.085809 | 0.0 | 0.32 Comm | 0.13681 | 0.13681 | 0.13681 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1211 | | | 0.44 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8221.00 ave 8221 max 8221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111012.0 ave 111012 max 111012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111012 Ave neighs/atom = 67.938800 Neighbor list builds = 14 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 : 798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.289 | 6.289 | 6.289 Mbytes Step Temp E_pair E_mol TotEng Press Volume 798 0 -6435.821 0 -6435.821 -59956.107 19977.215 838 0 -6462.7103 0 -6462.7103 336.17232 19103.822 Loop time of 0.757042 on 1 procs for 40 steps with 1634 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 = -6435.82101428907 -6462.70886586547 -6462.71026671795 Force two-norm initial, final = 1387.7774 8.9071585 Force max component initial, final = 1154.4687 7.2510892 Final line search alpha, max atom move = 0.00080099293 0.0058080711 Iterations, force evaluations = 40 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73773 | 0.73773 | 0.73773 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028132 | 0.0028132 | 0.0028132 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0165 | | | 2.18 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8292.00 ave 8292 max 8292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111014.0 ave 111014 max 111014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111014 Ave neighs/atom = 67.940024 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 = 11 29 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) = 6.173 | 6.173 | 6.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6462.7103 0 -6462.7103 336.17232 Loop time of 2.348e-06 on 1 procs for 0 steps with 1634 atoms 170.4% 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 | | 2.348e-06 | | |100.00 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670.00 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116434.0 ave 116434 max 116434 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 = 116434 Ave neighs/atom = 71.257038 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) = 6.173 | 6.173 | 6.173 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 -6462.7103 -6462.7103 36.773949 104.457 4.9732749 336.17232 336.17232 605.25993 74.278451 328.97859 2.27163 5028.5707 Loop time of 2.177e-06 on 1 procs for 0 steps with 1634 atoms 321.5% 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 | | 2.177e-06 | | |100.00 Nlocal: 1634.00 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670.00 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116434.0 ave 116434 max 116434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232868.0 ave 232868 max 232868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232868 Ave neighs/atom = 142.51408 Neighbor list builds = 0 Dangerous builds = 0 1634 -6462.71026671795 eV 2.27163002322747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28