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 -39.060647 0.0000000) to (22.551675 39.060647 6.3364737) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9346513 5.4821961 6.3364737 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -39.060647 0.0000000) to (22.551675 39.060647 6.3364737) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9346513 5.4821961 6.3364737 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -39.060647 0.0000000) to (22.551675 39.060647 6.3364737) create_atoms CPU = 0.001 seconds 458 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 = 7 22 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 = 910 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 = 7 22 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) = 5.366 | 5.366 | 5.366 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3303.2001 0 -3303.2001 87308.545 258 0 -3670.3975 0 -3670.3975 -56553.128 Loop time of 4.56018 on 1 procs for 258 steps with 910 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 = -3303.20010791287 -3670.39394710162 -3670.39749837999 Force two-norm initial, final = 837.23873 0.19366581 Force max component initial, final = 365.89730 0.037808129 Final line search alpha, max atom move = 1.0000000 0.037808129 Iterations, force evaluations = 258 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5038 | 4.5038 | 4.5038 | 0.0 | 98.76 Neigh | 0.018103 | 0.018103 | 0.018103 | 0.0 | 0.40 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01784 | | | 0.39 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4919.00 ave 4919 max 4919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61984.0 ave 61984 max 61984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61984 Ave neighs/atom = 68.114286 Neighbor list builds = 6 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.366 | 5.366 | 5.366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258 0 -3670.3975 0 -3670.3975 -56553.128 11163.384 283 0 -3679.9036 0 -3679.9036 -8.4072339 10715.26 Loop time of 0.263171 on 1 procs for 25 steps with 910 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 = -3670.39749837999 -3679.90124936393 -3679.90356708384 Force two-norm initial, final = 699.31184 4.0494976 Force max component initial, final = 478.27889 2.0670797 Final line search alpha, max atom move = 0.00030370492 0.00062778229 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25406 | 0.25406 | 0.25406 | 0.0 | 96.54 Neigh | 0.0030536 | 0.0030536 | 0.0030536 | 0.0 | 1.16 Comm | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004961 | | | 1.88 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4957.00 ave 4957 max 4957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64156.0 ave 64156 max 64156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64156 Ave neighs/atom = 70.501099 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 = 7 21 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) = 5.246 | 5.246 | 5.246 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3679.9036 0 -3679.9036 -8.4072339 Loop time of 1.904e-06 on 1 procs for 0 steps with 910 atoms 210.1% 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 | | 1.904e-06 | | |100.00 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4951.00 ave 4951 max 4951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64796.0 ave 64796 max 64796 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 = 64796 Ave neighs/atom = 71.204396 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) = 5.246 | 5.246 | 5.246 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 -3679.9036 -3679.9036 22.145299 76.304063 6.3412299 -8.4072339 -8.4072339 107.59433 176.49167 -309.30771 2.2339583 3280.4895 Loop time of 2.172e-06 on 1 procs for 0 steps with 910 atoms 230.2% 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 | | 2.172e-06 | | |100.00 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4951.00 ave 4951 max 4951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64796.0 ave 64796 max 64796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129592.0 ave 129592 max 129592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129592 Ave neighs/atom = 142.40879 Neighbor list builds = 0 Dangerous builds = 0 910 -3679.90356708384 eV 2.23395834385167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05