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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_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 -46.275061 0.0000000) to (11.568765 46.275061 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6275061 4.6275061 3.6583648 Created 160 atoms using lattice units in orthogonal box = (0.0000000 -46.275061 0.0000000) to (11.568765 46.275061 3.6583648) create_atoms CPU = 0.002 seconds 160 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6275061 4.6275061 3.6583648 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -46.275061 0.0000000) to (11.568765 46.275061 3.6583648) create_atoms CPU = 0.001 seconds 162 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 = 4 26 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 1 atoms, new total = 321 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_237089298463_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 = 4 26 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) = 5.206 | 5.206 | 5.206 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1072.0106 0 -1072.0106 141786.9 52 0 -1280.8079 0 -1280.8079 4772.8674 Loop time of 0.636239 on 1 procs for 52 steps with 321 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1072.01063472288 -1280.80684981202 -1280.80794481353 Force two-norm initial, final = 980.26629 0.10652595 Force max component initial, final = 685.33431 0.030214538 Final line search alpha, max atom move = 1.0000000 0.030214538 Iterations, force evaluations = 52 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62378 | 0.62378 | 0.62378 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006697 | 0.006697 | 0.006697 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005766 | | | 0.91 Nlocal: 321.000 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438.00 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21537.0 ave 21537 max 21537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21537 Ave neighs/atom = 67.093458 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.206 | 5.206 | 5.206 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -1280.8079 0 -1280.8079 4772.8674 3916.9769 93 0 -1281.7353 0 -1281.7353 9.4798069 3929.0534 Loop time of 0.345682 on 1 procs for 41 steps with 321 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 = -1280.80794481353 -1281.73420686951 -1281.73529655826 Force two-norm initial, final = 53.433920 1.4453770 Force max component initial, final = 51.606085 0.93710925 Final line search alpha, max atom move = 0.0017005384 0.0015935902 Iterations, force evaluations = 41 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32796 | 0.32796 | 0.32796 | 0.0 | 94.87 Neigh | 0.0024987 | 0.0024987 | 0.0024987 | 0.0 | 0.72 Comm | 0.0034894 | 0.0034894 | 0.0034894 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01173 | | | 3.39 Nlocal: 321.000 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438.00 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22003.0 ave 22003 max 22003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22003 Ave neighs/atom = 68.545171 Neighbor list builds = 1 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 = 4 25 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) = 5.087 | 5.087 | 5.087 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1281.7353 0 -1281.7353 9.4798069 Loop time of 5.963e-06 on 1 procs for 0 steps with 321 atoms 184.5% 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 | | 5.963e-06 | | |100.00 Nlocal: 321.000 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463.00 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22122.0 ave 22122 max 22122 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 = 22122 Ave neighs/atom = 68.915888 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) = 5.087 | 5.087 | 5.087 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 -1281.7353 -1281.7353 11.485676 91.045928 3.7572563 9.4798069 9.4798069 -149.73602 -214.28553 392.46097 2.2620304 203.97323 Loop time of 6.886e-06 on 1 procs for 0 steps with 321 atoms 203.3% 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 | | 6.886e-06 | | |100.00 Nlocal: 321.000 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463.00 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22122.0 ave 22122 max 22122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44244.0 ave 44244 max 44244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44244 Ave neighs/atom = 137.83178 Neighbor list builds = 0 Dangerous builds = 0 321 -1281.73529655826 eV 2.2620304056105 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02