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 -59.890013 0.0000000) to (42.348634 59.890013 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3206916 5.8102251 5.1737091 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -59.890013 0.0000000) to (42.348634 59.890013 5.1737091) create_atoms CPU = 0.003 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3206916 5.8102251 5.1737091 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -59.890013 0.0000000) to (42.348634 59.890013 5.1737091) create_atoms CPU = 0.002 seconds 1080 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 = 12 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 16 atoms, new total = 2136 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 = 12 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) = 6.396 | 6.396 | 6.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8189.6113 0 -8189.6113 43994.823 927 0 -8628.6251 0 -8628.6251 -65442.905 Loop time of 39.3984 on 1 procs for 927 steps with 2136 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 = -8189.61129912068 -8628.61767625077 -8628.62514462519 Force two-norm initial, final = 588.71701 0.29418719 Force max component initial, final = 102.81475 0.044403180 Final line search alpha, max atom move = 1.0000000 0.044403180 Iterations, force evaluations = 927 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.953 | 38.953 | 38.953 | 0.0 | 98.87 Neigh | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.27 Comm | 0.17988 | 0.17988 | 0.17988 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1582 | | | 0.40 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10181.0 ave 10181 max 10181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145078.0 ave 145078 max 145078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145078 Ave neighs/atom = 67.920412 Neighbor list builds = 14 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 : 927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.400 | 6.400 | 6.400 Mbytes Step Temp E_pair E_mol TotEng Press Volume 927 0 -8628.6251 0 -8628.6251 -65442.905 26243.745 962 0 -8662.9689 0 -8662.9689 168.13147 25010.199 Loop time of 0.831912 on 1 procs for 35 steps with 2136 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 = -8628.62514462518 -8662.96768738879 -8662.96894768318 Force two-norm initial, final = 1914.6704 7.3759011 Force max component initial, final = 1380.8358 5.5578274 Final line search alpha, max atom move = 0.00024158474 0.0013426863 Iterations, force evaluations = 35 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81373 | 0.81373 | 0.81373 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028257 | 0.0028257 | 0.0028257 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01535 | | | 1.85 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10192.0 ave 10192 max 10192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145090.0 ave 145090 max 145090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145090 Ave neighs/atom = 67.926030 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 = 12 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) = 6.284 | 6.284 | 6.284 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8662.9689 0 -8662.9689 168.13147 Loop time of 2.252e-06 on 1 procs for 0 steps with 2136 atoms 177.6% 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 | | 2.252e-06 | | |100.00 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10540.0 ave 10540 max 10540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152056.0 ave 152056 max 152056 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 = 152056 Ave neighs/atom = 71.187266 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) = 6.284 | 6.284 | 6.284 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 -8662.9689 -8662.9689 41.742304 119.82619 5.0002182 168.13147 168.13147 350.94194 48.494761 104.95772 2.3028338 6097.7156 Loop time of 2.355e-06 on 1 procs for 0 steps with 2136 atoms 212.3% 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 | | 2.355e-06 | | |100.00 Nlocal: 2136.00 ave 2136 max 2136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10540.0 ave 10540 max 10540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152056.0 ave 152056 max 152056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 304112.0 ave 304112 max 304112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304112 Ave neighs/atom = 142.37453 Neighbor list builds = 0 Dangerous builds = 0 2136 -8662.96894768318 eV 2.30283377789106 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:41