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 -41.393331 0.0000000) to (17.922254 41.393331 6.3364737) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9740847 5.1737091 6.3364737 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -41.393331 0.0000000) to (17.922254 41.393331 6.3364737) create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9740847 5.1737091 6.3364737 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -41.393331 0.0000000) to (17.922254 41.393331 6.3364737) create_atoms CPU = 0.001 seconds 396 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 23 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 31 atoms, new total = 761 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 23 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) = 5.343 | 5.343 | 5.343 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2975.3107 0 -2975.3107 19734.052 648 0 -3071.591 0 -3071.591 -65842.846 Loop time of 20.2994 on 1 procs for 648 steps with 761 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2975.3106698658 -3071.58816497583 -3071.5910113396 Force two-norm initial, final = 63.361875 0.18222634 Force max component initial, final = 11.448805 0.051265799 Final line search alpha, max atom move = 0.94264954 0.048325682 Iterations, force evaluations = 648 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.067 | 20.067 | 20.067 | 0.0 | 98.86 Neigh | 0.060472 | 0.060472 | 0.060472 | 0.0 | 0.30 Comm | 0.094367 | 0.094367 | 0.094367 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07719 | | | 0.38 Nlocal: 761.000 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4646.00 ave 4646 max 4646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51620.0 ave 51620 max 51620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51620 Ave neighs/atom = 67.831800 Neighbor list builds = 11 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 : 648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.344 | 5.344 | 5.344 Mbytes Step Temp E_pair E_mol TotEng Press Volume 648 0 -3071.591 0 -3071.591 -65842.846 9401.5754 675 0 -3078.2556 0 -3078.2556 -16387.994 9065.3654 Loop time of 0.476906 on 1 procs for 27 steps with 761 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 = -3071.5910113396 -3078.25396382079 -3078.25563379654 Force two-norm initial, final = 487.89153 3.7883311 Force max component initial, final = 396.37111 2.1002343 Final line search alpha, max atom move = 0.00064049408 0.0013451876 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46499 | 0.46499 | 0.46499 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020577 | 0.0020577 | 0.0020577 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009857 | | | 2.07 Nlocal: 761.000 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4647.00 ave 4647 max 4647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51634.0 ave 51634 max 51634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51634 Ave neighs/atom = 67.850197 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 23 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) = 5.226 | 5.226 | 5.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3078.2556 0 -3078.2556 -16387.994 Loop time of 3.704e-06 on 1 procs for 0 steps with 761 atoms 162.0% 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 | | 3.704e-06 | | |100.00 Nlocal: 761.000 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745.00 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53661.0 ave 53661 max 53661 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 = 53661 Ave neighs/atom = 70.513798 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) = 5.226 | 5.226 | 5.226 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 -3078.2556 -3078.2556 17.44779 82.786662 6.2760229 -16387.994 -16387.994 330.61705 -49126.953 -367.64585 2.2463882 2638.7838 Loop time of 3.723e-06 on 1 procs for 0 steps with 761 atoms 188.0% 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 | | 3.723e-06 | | |100.00 Nlocal: 761.000 ave 761 max 761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745.00 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53661.0 ave 53661 max 53661 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107322.0 ave 107322 max 107322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107322 Ave neighs/atom = 141.02760 Neighbor list builds = 0 Dangerous builds = 0 761 -3078.25563379654 eV 2.24638823192592 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21