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 -52.255559 0.0000000) to (36.947673 52.255559 5.1737091) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7957134 4.6104618 5.1737091 Created 822 atoms using lattice units in orthogonal box = (0.0000000 -52.255559 0.0000000) to (36.947673 52.255559 5.1737091) create_atoms CPU = 0.002 seconds 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7957134 4.6104618 5.1737091 Created 822 atoms using lattice units in orthogonal box = (0.0000000 -52.255559 0.0000000) to (36.947673 52.255559 5.1737091) create_atoms CPU = 0.001 seconds 822 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 = 11 29 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 28 atoms, new total = 1616 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 = 11 29 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) = 6.288 | 6.288 | 6.288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6416.8215 0 -6416.8215 -744.3609 823 0 -6535.8687 0 -6535.8687 -66628.717 Loop time of 45.3033 on 1 procs for 823 steps with 1616 atoms 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6416.82152357069 -6535.86512348825 -6535.86872699421 Force two-norm initial, final = 21.334272 0.17397956 Force max component initial, final = 3.7229246 0.027857738 Final line search alpha, max atom move = 1.0000000 0.027857738 Iterations, force evaluations = 823 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.81 | 44.81 | 44.81 | 0.0 | 98.91 Neigh | 0.13863 | 0.13863 | 0.13863 | 0.0 | 0.31 Comm | 0.18057 | 0.18057 | 0.18057 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1743 | | | 0.38 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8219.00 ave 8219 max 8219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108486.0 ave 108486 max 108486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108486 Ave neighs/atom = 67.132426 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 : 823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 823 0 -6535.8687 0 -6535.8687 -66628.717 19977.981 864 0 -6567.3926 0 -6567.3926 -1615.4405 19033.05 Loop time of 1.92286 on 1 procs for 41 steps with 1616 atoms 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6535.86872699421 -6567.38732655954 -6567.39262493171 Force two-norm initial, final = 1404.3802 4.9339162 Force max component initial, final = 1238.1316 3.1251578 Final line search alpha, max atom move = 6.7306768e-05 0.00021034427 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8634 | 1.8634 | 1.8634 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053971 | 0.0053971 | 0.0053971 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05409 | | | 2.81 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8217.00 ave 8217 max 8217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108448.0 ave 108448 max 108448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108448 Ave neighs/atom = 67.108911 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 = 11 29 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) = 6.175 | 6.175 | 6.175 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6567.3926 0 -6567.3926 -1615.4405 Loop time of 3.773e-06 on 1 procs for 0 steps with 1616 atoms 159.0% 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 | | 3.773e-06 | | |100.00 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8605.00 ave 8605 max 8605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112868.0 ave 112868 max 112868 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 = 112868 Ave neighs/atom = 69.844059 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) = 6.175 | 6.175 | 6.175 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 -6567.3926 -6567.3926 36.6751 104.51112 4.9656326 -1615.4405 -1615.4405 -157.67605 -4436.1541 -252.49135 2.2580706 4817.6078 Loop time of 2.713e-06 on 1 procs for 0 steps with 1616 atoms 221.2% 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 | | 2.713e-06 | | |100.00 Nlocal: 1616.00 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8605.00 ave 8605 max 8605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112868.0 ave 112868 max 112868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225736.0 ave 225736 max 225736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225736 Ave neighs/atom = 139.68812 Neighbor list builds = 0 Dangerous builds = 0 1616 -6567.39262493171 eV 2.25807063281657 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:48