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 -29.676259 0.0000000) to (6.9940883 29.676259 4.0380388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6627255 4.9455673 4.0380388 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.676259 0.0000000) to (6.9940883 29.676259 4.0380388) create_atoms CPU = 0.002 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6627255 4.9455673 4.0380388 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.676259 0.0000000) to (6.9940883 29.676259 4.0380388) create_atoms CPU = 0.001 seconds 74 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 = 2 17 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 4 atoms, new total = 144 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 = 2 17 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) = 5.166 | 5.166 | 5.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -572.78039 0 -572.78039 48139.112 15 0 -588.87832 0 -588.87832 12751.786 Loop time of 0.0871755 on 1 procs for 15 steps with 144 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -572.780391256319 -588.877984585856 -588.87831804743 Force two-norm initial, final = 66.994668 0.059916715 Force max component initial, final = 23.861015 0.015833049 Final line search alpha, max atom move = 1.0000000 0.015833049 Iterations, force evaluations = 15 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085111 | 0.085111 | 0.085111 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007659 | | | 0.88 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409.00 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9816.00 ave 9816 max 9816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9816 Ave neighs/atom = 68.166667 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.166 | 5.166 | 5.166 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -588.87832 0 -588.87832 12751.786 1676.2575 18 0 -588.8904 0 -588.8904 7104.7786 1681.8499 Loop time of 0.0201608 on 1 procs for 3 steps with 144 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -588.878318047431 -588.890147363328 -588.890401442478 Force two-norm initial, final = 10.145286 0.047771023 Force max component initial, final = 7.1736758 0.011125913 Final line search alpha, max atom move = 1.0000000 0.011125913 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01907 | 0.01907 | 0.01907 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028088 | 0.00028088 | 0.00028088 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008099 | | | 4.02 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409.00 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9872.00 ave 9872 max 9872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9872 Ave neighs/atom = 68.555556 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 = 2 17 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) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -588.8904 0 -588.8904 7104.7786 Loop time of 6.455e-06 on 1 procs for 0 steps with 144 atoms 139.4% 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 | | 6.455e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409.00 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9872.00 ave 9872 max 9872 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 = 9872 Ave neighs/atom = 68.555556 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) = 5.048 | 5.048 | 5.048 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 -588.8904 -588.8904 7.0057454 59.352518 4.044769 7104.7786 7104.7786 -2.061867 21318.459 -2.061867 2.2702827 117.07473 Loop time of 6.836e-06 on 1 procs for 0 steps with 144 atoms 190.2% 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 | | 6.836e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409.00 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9872.00 ave 9872 max 9872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19744.0 ave 19744 max 19744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19744 Ave neighs/atom = 137.11111 Neighbor list builds = 0 Dangerous builds = 0 144 -588.890401442478 eV 2.27028266666425 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01