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 -34.739378 0.0000000) to (17.368261 34.739378 2.8553246) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.2858873 3.2858873 2.8553246 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.739378 0.0000000) to (17.368261 34.739378 2.8553246) create_atoms CPU = 0.001 seconds 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.2858873 3.2858873 2.8553246 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -34.739378 0.0000000) to (17.368261 34.739378 2.8553246) create_atoms CPU = 0.000 seconds 149 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 = 5 20 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 = 294 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 = 5 20 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) = 5.195 | 5.195 | 5.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1175.0731 0 -1175.0731 34854.994 68 0 -1205.9948 0 -1205.9948 -4005.2225 Loop time of 0.401507 on 1 procs for 68 steps with 294 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 = -1175.07312512204 -1205.99393630407 -1205.99484051083 Force two-norm initial, final = 97.570348 0.088062047 Force max component initial, final = 31.241032 0.011018032 Final line search alpha, max atom move = 1.0000000 0.011018032 Iterations, force evaluations = 68 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39215 | 0.39215 | 0.39215 | 0.0 | 97.67 Neigh | 0.0025167 | 0.0025167 | 0.0025167 | 0.0 | 0.63 Comm | 0.0043501 | 0.0043501 | 0.0043501 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002492 | | | 0.62 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961.00 ave 3961 max 3961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20004.0 ave 20004 max 20004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20004 Ave neighs/atom = 68.040816 Neighbor list builds = 2 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) = 5.197 | 5.197 | 5.197 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -1205.9948 0 -1205.9948 -4005.2225 3445.5922 72 0 -1206.0129 0 -1206.0129 285.95817 3436.991 Loop time of 0.0197034 on 1 procs for 4 steps with 294 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 = -1205.99484051083 -1206.01288694365 -1206.01293827055 Force two-norm initial, final = 15.339019 0.10763415 Force max component initial, final = 13.712339 0.015989103 Final line search alpha, max atom move = 0.0010558346 1.6881848e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018725 | 0.018725 | 0.018725 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018635 | 0.00018635 | 0.00018635 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007921 | | | 4.02 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961.00 ave 3961 max 3961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19995.0 ave 19995 max 19995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19995 Ave neighs/atom = 68.010204 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 = 5 20 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) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1206.0129 0 -1206.0129 285.95817 Loop time of 2.185e-06 on 1 procs for 0 steps with 294 atoms 137.3% 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 | | 2.185e-06 | | |100.00 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961.00 ave 3961 max 3961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20015.0 ave 20015 max 20015 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 = 20015 Ave neighs/atom = 68.078231 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) = 5.078 | 5.078 | 5.078 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 -1206.0129 -1206.0129 17.319793 69.478757 2.8561673 285.95817 285.95817 5.8498145 847.86778 4.1569234 2.3202922 116.62749 Loop time of 2.226e-06 on 1 procs for 0 steps with 294 atoms 179.7% 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 | | 2.226e-06 | | |100.00 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961.00 ave 3961 max 3961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20015.0 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40030.0 ave 40030 max 40030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40030 Ave neighs/atom = 136.15646 Neighbor list builds = 0 Dangerous builds = 0 294 -1206.01293827055 eV 2.32029222940074 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01