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 -58.993018 0.0000000) to (29.494680 58.993018 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0838787 4.0838787 3.6583648 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -58.993018 0.0000000) to (29.494680 58.993018 3.6583648) create_atoms CPU = 0.001 seconds 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0838787 4.0838787 3.6583648 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -58.993018 0.0000000) to (29.494680 58.993018 3.6583648) create_atoms CPU = 0.000 seconds 522 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 = 9 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 = 1028 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 = 9 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) = 5.385 | 5.385 | 5.385 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4086.8719 0 -4086.8719 -1882.8889 66 0 -4108.0536 0 -4108.0536 -5614.7351 Loop time of 1.06756 on 1 procs for 66 steps with 1028 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 = -4086.871884667 -4108.04966728179 -4108.0535739077 Force two-norm initial, final = 15.773377 0.16208836 Force max component initial, final = 5.0037323 0.017779536 Final line search alpha, max atom move = 1.0000000 0.017779536 Iterations, force evaluations = 66 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0567 | 1.0567 | 1.0567 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057271 | 0.0057271 | 0.0057271 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005097 | | | 0.48 Nlocal: 1028.00 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6751.00 ave 6751 max 6751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68028.0 ave 68028 max 68028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68028 Ave neighs/atom = 66.175097 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.388 | 5.388 | 5.388 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -4108.0536 0 -4108.0536 -5614.7351 12730.964 332 0 -4149.1191 0 -4149.1191 42341.354 11576.395 Loop time of 3.03363 on 1 procs for 266 steps with 1028 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 = -4108.0535739077 -4149.1159486258 -4149.1191450955 Force two-norm initial, final = 127.36862 5.5357722 Force max component initial, final = 94.220505 3.4752460 Final line search alpha, max atom move = 0.00018253277 0.00063434627 Iterations, force evaluations = 266 281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9312 | 2.9312 | 2.9312 | 0.0 | 96.62 Neigh | 0.017328 | 0.017328 | 0.017328 | 0.0 | 0.57 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07002 | | | 2.31 Nlocal: 1028.00 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7311.00 ave 7311 max 7311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77848.0 ave 77848 max 77848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77848 Ave neighs/atom = 75.727626 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 = 7 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) = 5.274 | 5.274 | 5.274 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4162.3861 0 -4162.3861 42412.28 Loop time of 2.08e-06 on 1 procs for 0 steps with 1028 atoms 192.3% 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 | | 2.08e-06 | | |100.00 Nlocal: 1028.00 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7297.00 ave 7297 max 7297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78745.0 ave 78745 max 78745 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 = 78745 Ave neighs/atom = 76.600195 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) = 5.274 | 5.274 | 5.274 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 -4162.3861 -4162.3861 24.511305 117.98604 4.0029144 42412.28 42412.28 -931.38523 127778.57 389.65535 2.1721956 488.4518 Loop time of 2.041e-06 on 1 procs for 0 steps with 1028 atoms 196.0% 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 | | 2.041e-06 | | |100.00 Nlocal: 1028.00 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7297.00 ave 7297 max 7297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78745.0 ave 78745 max 78745 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155764.0 ave 155764 max 155764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155764 Ave neighs/atom = 151.52140 Neighbor list builds = 0 Dangerous builds = 0 1028 -4162.38605099817 eV 2.17219560352919 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04