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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -36.120019 0.0000000) to (9.0292908 36.120019 2.8553125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6117163 3.6117163 2.8553125 Created 82 atoms using lattice units in orthogonal box = (0.0000000 -36.120019 0.0000000) to (9.0292908 36.120019 2.8553125) create_atoms CPU = 0.001 seconds 82 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6117163 3.6117163 2.8553125 Created 82 atoms using lattice units in orthogonal box = (0.0000000 -36.120019 0.0000000) to (9.0292908 36.120019 2.8553125) create_atoms CPU = 0.000 seconds 82 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 = 3 20 1 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 = 160 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 = 3 20 1 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) = 5.165 | 5.165 | 5.165 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -614.52415 0 -614.52415 64379.239 42 0 -638.72796 0 -638.72796 11171.01 Loop time of 0.131559 on 1 procs for 42 steps with 160 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -614.524150710784 -638.727517470008 -638.727959412596 Force two-norm initial, final = 55.842929 0.068770200 Force max component initial, final = 23.222742 0.010243610 Final line search alpha, max atom move = 1.0000000 0.010243610 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12824 | 0.12824 | 0.12824 | 0.0 | 97.48 Neigh | 0.00061665 | 0.00061665 | 0.00061665 | 0.0 | 0.47 Comm | 0.0017503 | 0.0017503 | 0.0017503 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009487 | | | 0.72 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2834.00 ave 2834 max 2834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10886.0 ave 10886 max 10886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10886 Ave neighs/atom = 68.037500 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.165 | 5.165 | 5.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -638.72796 0 -638.72796 11171.01 1862.4527 46 0 -638.7406 0 -638.7406 5611.9532 1868.2988 Loop time of 0.0125489 on 1 procs for 4 steps with 160 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -638.727959412596 -638.740584337281 -638.740601623682 Force two-norm initial, final = 10.195967 0.094884584 Force max component initial, final = 8.4111386 0.022454299 Final line search alpha, max atom move = 0.0028557465 6.4123786e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011829 | 0.011829 | 0.011829 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015927 | 0.00015927 | 0.00015927 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005603 | | | 4.47 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2834.00 ave 2834 max 2834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10844.0 ave 10844 max 10844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10844 Ave neighs/atom = 67.775000 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 = 3 20 1 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -638.7406 0 -638.7406 5611.9532 Loop time of 2.35e-06 on 1 procs for 0 steps with 160 atoms 170.2% 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 | | 2.35e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2834.00 ave 2834 max 2834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10844.0 ave 10844 max 10844 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 = 10844 Ave neighs/atom = 67.775000 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) = 5.046 | 5.046 | 5.046 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 -638.7406 -638.7406 9.0329518 72.240037 2.8631143 5611.9532 5611.9532 -8.3008464 16862.803 -18.642141 2.2859873 66.265573 Loop time of 2.152e-06 on 1 procs for 0 steps with 160 atoms 139.4% 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 | | 2.152e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2834.00 ave 2834 max 2834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10844.0 ave 10844 max 10844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21688.0 ave 21688 max 21688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21688 Ave neighs/atom = 135.55000 Neighbor list builds = 0 Dangerous builds = 0 160 -638.740601623682 eV 2.28598728174814 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00