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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 -59.445050 0.0000000) to (21.015706 59.445050 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7315561 4.5031358 5.1737091 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -59.445050 0.0000000) to (21.015706 59.445050 5.1737091) create_atoms CPU = 0.001 seconds 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7315561 4.5031358 5.1737091 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -59.445050 0.0000000) to (21.015706 59.445050 5.1737091) create_atoms CPU = 0.001 seconds 530 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 = 6 33 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 10 atoms, new total = 1050 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_699257350704_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 = 6 33 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) = 5.410 | 5.410 | 5.410 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4167.8566 0 -4167.8566 4972.7711 656 0 -4249.5894 0 -4249.5894 -64727.544 Loop time of 15.29 on 1 procs for 656 steps with 1050 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4167.85659268027 -4249.58528259015 -4249.58935691086 Force two-norm initial, final = 39.166110 0.20141351 Force max component initial, final = 11.015273 0.020340892 Final line search alpha, max atom move = 1.0000000 0.020340892 Iterations, force evaluations = 656 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.116 | 15.116 | 15.116 | 0.0 | 98.86 Neigh | 0.038513 | 0.038513 | 0.038513 | 0.0 | 0.25 Comm | 0.07493 | 0.07493 | 0.07493 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06072 | | | 0.40 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6512.00 ave 6512 max 6512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71122.0 ave 71122 max 71122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71122 Ave neighs/atom = 67.735238 Neighbor list builds = 10 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 : 656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.411 | 5.411 | 5.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 656 0 -4249.5894 0 -4249.5894 -64727.544 12926.819 696 0 -4270.3193 0 -4270.3193 3823.2879 12283.496 Loop time of 0.478598 on 1 procs for 40 steps with 1050 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 = -4249.58935691086 -4270.31754406437 -4270.31933416783 Force two-norm initial, final = 936.52836 9.8641693 Force max component initial, final = 788.27576 6.7948266 Final line search alpha, max atom move = 0.0011376809 0.0077303446 Iterations, force evaluations = 40 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4659 | 0.4659 | 0.4659 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01055 | | | 2.21 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6507.00 ave 6507 max 6507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71036.0 ave 71036 max 71036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71036 Ave neighs/atom = 67.653333 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 = 6 33 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) = 5.294 | 5.294 | 5.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4270.3193 0 -4270.3193 3823.2879 Loop time of 2.153e-06 on 1 procs for 0 steps with 1050 atoms 185.8% 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 | | 2.153e-06 | | |100.00 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6766.00 ave 6766 max 6766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74732.0 ave 74732 max 74732 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 = 74732 Ave neighs/atom = 71.173333 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) = 5.294 | 5.294 | 5.294 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 -4270.3193 -4270.3193 20.767858 118.8901 4.9749025 3823.2879 3823.2879 -821.53859 13143.618 -852.2153 2.2672697 2859.9118 Loop time of 2.223e-06 on 1 procs for 0 steps with 1050 atoms 359.9% 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 | | 2.223e-06 | | |100.00 Nlocal: 1050.00 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6766.00 ave 6766 max 6766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74732.0 ave 74732 max 74732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149464.0 ave 149464 max 149464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149464 Ave neighs/atom = 142.34667 Neighbor list builds = 0 Dangerous builds = 0 1050 -4270.31933416783 eV 2.26726974110902 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17