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 -72.432693 0.0000000) to (44.355784 72.432693 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1295805 5.1737638 5.9741478 Created 2352 atoms using lattice units in orthogonal box = (0.0000000 -72.432693 0.0000000) to (44.355784 72.432693 8.9612217) create_atoms CPU = 0.003 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1295805 5.1737638 5.9741478 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -72.432693 0.0000000) to (44.355784 72.432693 8.9612217) create_atoms CPU = 0.003 seconds 2358 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 = 13 40 3 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 = 4710 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 = 13 40 3 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) = 12.55 | 12.55 | 12.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17507.127 0 -17507.127 50017.903 1487 0 -18570.888 0 -18570.888 -56776.761 Loop time of 150.439 on 1 procs for 1487 steps with 4710 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 = -17507.1268387842 -18570.8743908331 -18570.8880425566 Force two-norm initial, final = 912.02076 0.41478165 Force max component initial, final = 140.91496 0.12699810 Final line search alpha, max atom move = 1.0000000 0.12699810 Iterations, force evaluations = 1487 2950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.96 | 148.96 | 148.96 | 0.0 | 99.02 Neigh | 0.42263 | 0.42263 | 0.42263 | 0.0 | 0.28 Comm | 0.4271 | 0.4271 | 0.4271 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6271 | | | 0.42 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13277.0 ave 13277 max 13277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328606.0 ave 328606 max 328606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328606 Ave neighs/atom = 69.767728 Neighbor list builds = 23 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 : 1487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.55 | 12.55 | 12.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1487 0 -18570.888 0 -18570.888 -56776.761 57581.386 1537 0 -18691.248 0 -18691.248 -5.7273023 55653.945 Loop time of 2.6565 on 1 procs for 50 steps with 4710 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 = -18570.8880425567 -18691.2401075277 -18691.2482618473 Force two-norm initial, final = 4535.0850 7.5748027 Force max component initial, final = 3385.9682 1.8333590 Final line search alpha, max atom move = 4.4784030e-05 8.2105204e-05 Iterations, force evaluations = 50 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5238 | 2.5238 | 2.5238 | 0.0 | 95.01 Neigh | 0.087336 | 0.087336 | 0.087336 | 0.0 | 3.29 Comm | 0.007005 | 0.007005 | 0.007005 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03832 | | | 1.44 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13196.0 ave 13196 max 13196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333423.0 ave 333423 max 333423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333423 Ave neighs/atom = 70.790446 Neighbor list builds = 5 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 = 12 39 3 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) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18691.248 0 -18691.248 -5.7273023 Loop time of 1.98e-06 on 1 procs for 0 steps with 4710 atoms 151.5% 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 | | 1.98e-06 | | |100.00 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13150.0 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332344.0 ave 332344 max 332344 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 = 332344 Ave neighs/atom = 70.561359 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) = 11.93 | 11.93 | 11.93 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 -18691.248 -18691.248 42.949829 139.44024 9.2927956 -5.7273023 -5.7273023 10.120985 27.429077 -54.73197 2.2420464 5251.0238 Loop time of 2.367e-06 on 1 procs for 0 steps with 4710 atoms 295.7% 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 | | 2.367e-06 | | |100.00 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13150.0 ave 13150 max 13150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332344.0 ave 332344 max 332344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664688.0 ave 664688 max 664688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664688 Ave neighs/atom = 141.12272 Neighbor list builds = 0 Dangerous builds = 0 4710 -18691.2482618473 eV 2.24204643365118 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:33