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 -34.503874 0.0000000) to (42.254945 34.503874 6.9940883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0518441 4.2535502 4.6627255 Created 877 atoms using lattice units in orthogonal box = (0.0000000 -34.503874 0.0000000) to (42.254945 34.503874 6.9940883) create_atoms CPU = 0.001 seconds 877 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0518441 4.2535502 4.6627255 Created 877 atoms using lattice units in orthogonal box = (0.0000000 -34.503874 0.0000000) to (42.254945 34.503874 6.9940883) create_atoms CPU = 0.001 seconds 877 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 19 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 13 atoms, new total = 1741 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 19 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) = 6.308 | 6.308 | 6.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6999.7177 0 -6999.7177 25281.158 34 0 -7133.4395 0 -7133.4395 -167.94339 Loop time of 2.08678 on 1 procs for 34 steps with 1741 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 = -6999.71773132686 -7133.43402814505 -7133.43952448771 Force two-norm initial, final = 261.46136 0.28836260 Force max component initial, final = 73.255761 0.040053109 Final line search alpha, max atom move = 1.0000000 0.040053109 Iterations, force evaluations = 34 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0711 | 2.0711 | 2.0711 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006999 | 0.006999 | 0.006999 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008733 | | | 0.42 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232.00 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117810.0 ave 117810 max 117810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117810 Ave neighs/atom = 67.668007 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.308 | 6.308 | 6.308 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -7133.4395 0 -7133.4395 -167.94339 20394.192 36 0 -7133.4701 0 -7133.4701 1963.9576 20369.141 Loop time of 0.145262 on 1 procs for 2 steps with 1741 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7133.43952448771 -7133.46728481658 -7133.47014811754 Force two-norm initial, final = 50.031243 2.3191955 Force max component initial, final = 47.052144 1.9078822 Final line search alpha, max atom move = 9.8556254e-05 0.00018803372 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14287 | 0.14287 | 0.14287 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043329 | 0.00043329 | 0.00043329 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001963 | | | 1.35 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240.00 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118130.0 ave 118130 max 118130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118130 Ave neighs/atom = 67.851809 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 19 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) = 6.190 | 6.190 | 6.190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7133.4701 0 -7133.4701 1963.9576 Loop time of 3.583e-06 on 1 procs for 0 steps with 1741 atoms 139.5% 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 | | 3.583e-06 | | |100.00 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249.00 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118165.0 ave 118165 max 118165 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 = 118165 Ave neighs/atom = 67.871913 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) = 6.190 | 6.190 | 6.190 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 -7133.4701 -7133.4701 42.201543 69.007747 6.9943368 1963.9576 1963.9576 -149.87872 6142.6156 -100.86404 2.2444737 1517.9007 Loop time of 3.358e-06 on 1 procs for 0 steps with 1741 atoms 208.5% 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 | | 3.358e-06 | | |100.00 Nlocal: 1741.00 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249.00 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118165.0 ave 118165 max 118165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236330.0 ave 236330 max 236330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236330 Ave neighs/atom = 135.74383 Neighbor list builds = 0 Dangerous builds = 0 1741 -7133.47014811754 eV 2.24447372510874 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03