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_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_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 -69.988639 0.0000000) to (40.407960 69.988639 6.3364737) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9618301 5.3543221 6.3364737 Created 1464 atoms using lattice units in orthogonal box = (0.0000000 -69.988639 0.0000000) to (40.407960 69.988639 6.3364737) create_atoms CPU = 0.003 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9618301 5.3543221 6.3364737 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -69.988639 0.0000000) to (40.407960 69.988639 6.3364737) create_atoms CPU = 0.003 seconds 1466 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 39 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 = 2926 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_237089298463_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 39 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) = 6.586 | 6.586 | 6.586 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11314.658 0 -11314.658 35920.085 729 0 -11875.599 0 -11875.599 -63872.377 Loop time of 44.9834 on 1 procs for 729 steps with 2926 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 = -11314.6579918084 -11875.589235996 -11875.5990031321 Force two-norm initial, final = 689.15298 0.32212323 Force max component initial, final = 251.55697 0.084511779 Final line search alpha, max atom move = 1.0000000 0.084511779 Iterations, force evaluations = 729 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.441 | 44.441 | 44.441 | 0.0 | 98.80 Neigh | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.37 Comm | 0.1843 | 0.1843 | 0.1843 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1918 | | | 0.43 Nlocal: 2926.00 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11615.0 ave 11615 max 11615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198129.0 ave 198129 max 198129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198129 Ave neighs/atom = 67.713260 Neighbor list builds = 15 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 : 729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.349 | 7.349 | 7.349 Mbytes Step Temp E_pair E_mol TotEng Press Volume 729 0 -11875.599 0 -11875.599 -63872.377 35840.339 760 0 -11913.32 0 -11913.32 -10.436221 34314.995 Loop time of 1.14881 on 1 procs for 31 steps with 2926 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 = -11875.5990031321 -11913.317789141 -11913.3197063899 Force two-norm initial, final = 2548.2760 5.4998656 Force max component initial, final = 1717.0254 2.2409822 Final line search alpha, max atom move = 7.0314164e-05 0.00015757279 Iterations, force evaluations = 31 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0941 | 1.0941 | 1.0941 | 0.0 | 95.23 Neigh | 0.031372 | 0.031372 | 0.031372 | 0.0 | 2.73 Comm | 0.0040599 | 0.0040599 | 0.0040599 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01932 | | | 1.68 Nlocal: 2926.00 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11700.0 ave 11700 max 11700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205935.0 ave 205935 max 205935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205935 Ave neighs/atom = 70.381066 Neighbor list builds = 3 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 38 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) = 7.228 | 7.228 | 7.228 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11913.32 0 -11913.32 -10.436221 Loop time of 2.351e-06 on 1 procs for 0 steps with 2926 atoms 170.1% 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 | | 2.351e-06 | | |100.00 Nlocal: 2926.00 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11663.0 ave 11663 max 11663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205644.0 ave 205644 max 205644 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 = 205644 Ave neighs/atom = 70.281613 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) = 7.228 | 7.228 | 7.228 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 -11913.32 -11913.32 39.559064 136.61297 6.3495948 -10.436221 -10.436221 -102.43395 77.817569 -6.6922858 2.2313614 9344.9027 Loop time of 2.755e-06 on 1 procs for 0 steps with 2926 atoms 217.8% 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 | | 2.755e-06 | | |100.00 Nlocal: 2926.00 ave 2926 max 2926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11663.0 ave 11663 max 11663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205644.0 ave 205644 max 205644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 411288.0 ave 411288 max 411288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411288 Ave neighs/atom = 140.56323 Neighbor list builds = 0 Dangerous builds = 0 2926 -11913.3197063899 eV 2.23136137421351 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46