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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -46.043581 0.0000000) to (23.020363 46.043581 2.8553246) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.1874349 3.1874349 2.8553246 Created 261 atoms using lattice units in orthogonal box = (0.0000000 -46.043581 0.0000000) to (23.020363 46.043581 2.8553246) create_atoms CPU = 0.001 seconds 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.1874349 3.1874349 2.8553246 Created 261 atoms using lattice units in orthogonal box = (0.0000000 -46.043581 0.0000000) to (23.020363 46.043581 2.8553246) create_atoms CPU = 0.000 seconds 261 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 26 1 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 = 518 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 = 7 26 1 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) = 5.257 | 5.257 | 5.257 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2094.576 0 -2094.576 21395.164 68 0 -2128.291 0 -2128.291 -2530.4991 Loop time of 0.676815 on 1 procs for 68 steps with 518 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 = -2094.5759927031 -2128.28911719051 -2128.29096807414 Force two-norm initial, final = 86.880986 0.13021910 Force max component initial, final = 28.525688 0.010866795 Final line search alpha, max atom move = 1.0000000 0.010866795 Iterations, force evaluations = 68 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66524 | 0.66524 | 0.66524 | 0.0 | 98.29 Neigh | 0.0021466 | 0.0021466 | 0.0021466 | 0.0 | 0.32 Comm | 0.005739 | 0.005739 | 0.005739 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003694 | | | 0.55 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473.00 ave 5473 max 5473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35427.0 ave 35427 max 35427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35427 Ave neighs/atom = 68.391892 Neighbor list builds = 1 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.261 | 5.261 | 5.261 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -2128.291 0 -2128.291 -2530.4991 6052.9452 71 0 -2128.3024 0 -2128.3024 -136.34777 6044.6146 Loop time of 0.0312806 on 1 procs for 3 steps with 518 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 = -2128.29096807414 -2128.30241997989 -2128.3024408227 Force two-norm initial, final = 15.369075 0.13751680 Force max component initial, final = 14.221965 0.020350427 Final line search alpha, max atom move = 0.0015381973 3.1302972e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030098 | 0.030098 | 0.030098 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024914 | 0.00024914 | 0.00024914 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009339 | | | 2.99 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858.00 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35405.0 ave 35405 max 35405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35405 Ave neighs/atom = 68.349421 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 = 7 26 1 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) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2128.3024 0 -2128.3024 -136.34777 Loop time of 1.743e-06 on 1 procs for 0 steps with 518 atoms 172.1% 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 | | 1.743e-06 | | |100.00 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864.00 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35432.0 ave 35432 max 35432 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 = 35432 Ave neighs/atom = 68.401544 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) = 5.143 | 5.143 | 5.143 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 -2128.3024 -2128.3024 22.979333 92.087162 2.8564861 -136.34777 -136.34777 5.3844398 -418.13134 3.7035718 2.3210966 117.6891 Loop time of 1.842e-06 on 1 procs for 0 steps with 518 atoms 217.2% 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 | | 1.842e-06 | | |100.00 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864.00 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35432.0 ave 35432 max 35432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70864.0 ave 70864 max 70864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70864 Ave neighs/atom = 136.80309 Neighbor list builds = 0 Dangerous builds = 0 518 -2128.3024408227 eV 2.32109655071307 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01