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 -73.353644 0.0000000) to (42.348634 73.353644 6.3364737) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6886225 5.8388048 6.3364737 Created 1609 atoms using lattice units in orthogonal box = (0.0000000 -73.353644 0.0000000) to (42.348634 73.353644 6.3364737) create_atoms CPU = 0.004 seconds 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6886225 5.8388048 6.3364737 Created 1609 atoms using lattice units in orthogonal box = (0.0000000 -73.353644 0.0000000) to (42.348634 73.353644 6.3364737) create_atoms CPU = 0.003 seconds 1609 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 = 12 41 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 29 atoms, new total = 3189 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 = 12 41 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) = 7.406 | 7.406 | 7.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12687.642 0 -12687.642 -994.84762 678 0 -12901.324 0 -12901.324 -62980.663 Loop time of 80.6041 on 1 procs for 678 steps with 3189 atoms 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12687.642473792 -12901.3109925185 -12901.3238060282 Force two-norm initial, final = 29.648179 0.39865040 Force max component initial, final = 6.6396677 0.071336932 Final line search alpha, max atom move = 1.0000000 0.071336932 Iterations, force evaluations = 678 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.641 | 79.641 | 79.641 | 0.0 | 98.81 Neigh | 0.2488 | 0.2488 | 0.2488 | 0.0 | 0.31 Comm | 0.32606 | 0.32606 | 0.32606 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3881 | | | 0.48 Nlocal: 3189.00 ave 3189 max 3189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12330.0 ave 12330 max 12330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214290.0 ave 214290 max 214290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214290 Ave neighs/atom = 67.196613 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 : 678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.406 | 7.406 | 7.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 678 0 -12901.324 0 -12901.324 -62980.663 39367.581 715 0 -12940.69 0 -12940.69 -10039.898 37874.717 Loop time of 2.63637 on 1 procs for 37 steps with 3189 atoms 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12901.3238060282 -12940.6808067313 -12940.6896040807 Force two-norm initial, final = 2280.6603 6.8942065 Force max component initial, final = 2058.4548 1.4138736 Final line search alpha, max atom move = 6.2170705e-05 8.7901520e-05 Iterations, force evaluations = 37 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5507 | 2.5507 | 2.5507 | 0.0 | 96.75 Neigh | 0.024843 | 0.024843 | 0.024843 | 0.0 | 0.94 Comm | 0.0081949 | 0.0081949 | 0.0081949 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05258 | | | 1.99 Nlocal: 3189.00 ave 3189 max 3189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12538.0 ave 12538 max 12538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222427.0 ave 222427 max 222427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222427 Ave neighs/atom = 69.748197 Neighbor list builds = 1 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 = 12 41 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) = 7.288 | 7.288 | 7.288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12940.69 0 -12940.69 -10039.898 Loop time of 2.275e-06 on 1 procs for 0 steps with 3189 atoms 175.8% 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 | | 2.275e-06 | | |100.00 Nlocal: 3189.00 ave 3189 max 3189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12554.0 ave 12554 max 12554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223211.0 ave 223211 max 223211 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 = 223211 Ave neighs/atom = 69.994042 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) = 7.288 | 7.288 | 7.288 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 -12940.69 -12940.69 40.804977 146.70729 6.3268066 -10039.898 -10039.898 54.360618 -30114.335 -59.718444 2.1841327 6845.8856 Loop time of 5.065e-06 on 1 procs for 0 steps with 3189 atoms 217.2% 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 | | 5.065e-06 | | |100.00 Nlocal: 3189.00 ave 3189 max 3189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12554.0 ave 12554 max 12554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223211.0 ave 223211 max 223211 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446422.0 ave 446422 max 446422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446422 Ave neighs/atom = 139.98808 Neighbor list builds = 0 Dangerous builds = 0 3189 -12940.6896040807 eV 2.18413272158111 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:24