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 -73.349986 0.0000000) to (42.348634 73.349986 6.3364737) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6886225 5.8388048 6.3364737 Created 1607 atoms using lattice units in orthogonal box = (0.0000000 -73.349986 0.0000000) to (42.348634 73.349986 6.3364737) create_atoms CPU = 0.004 seconds 1607 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 -73.349986 0.0000000) to (42.348634 73.349986 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 0 atoms, new total = 3216 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 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) = 7.407 | 7.407 | 7.407 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12425.721 0 -12425.721 39479.094 682 0 -13019.703 0 -13019.703 -55146.319 Loop time of 48.2159 on 1 procs for 682 steps with 3216 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12425.7205737829 -13019.6938806439 -13019.7034536298 Force two-norm initial, final = 653.13440 0.40183478 Force max component initial, final = 122.26454 0.19091275 Final line search alpha, max atom move = 0.66263736 0.12650592 Iterations, force evaluations = 682 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.596 | 47.596 | 47.596 | 0.0 | 98.71 Neigh | 0.18389 | 0.18389 | 0.18389 | 0.0 | 0.38 Comm | 0.21059 | 0.21059 | 0.21059 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2252 | | | 0.47 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12489.0 ave 12489 max 12489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218555.0 ave 218555 max 218555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218555 Ave neighs/atom = 67.958644 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 : 682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.407 | 7.407 | 7.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 682 0 -13019.703 0 -13019.703 -55146.319 39365.618 709 0 -13053.475 0 -13053.475 -5.1364566 37856.735 Loop time of 1.10492 on 1 procs for 27 steps with 3216 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 = -13019.7034536298 -13053.4718119647 -13053.4750101817 Force two-norm initial, final = 2436.4057 6.5634517 Force max component initial, final = 1740.2111 2.4283250 Final line search alpha, max atom move = 0.00010518294 0.00025541836 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 95.28 Neigh | 0.02578 | 0.02578 | 0.02578 | 0.0 | 2.33 Comm | 0.0041186 | 0.0041186 | 0.0041186 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02228 | | | 2.02 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12627.0 ave 12627 max 12627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226946.0 ave 226946 max 226946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226946 Ave neighs/atom = 70.567786 Neighbor list builds = 2 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 40 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) = 7.287 | 7.287 | 7.287 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13053.475 0 -13053.475 -5.1364566 Loop time of 2.266e-06 on 1 procs for 0 steps with 3216 atoms 176.5% 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 | | 2.266e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12580.0 ave 12580 max 12580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227601.0 ave 227601 max 227601 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 = 227601 Ave neighs/atom = 70.771455 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) = 7.287 | 7.287 | 7.287 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 -13053.475 -13053.475 41.280379 144.20205 6.3595744 -5.1364566 -5.1364566 64.917678 22.819436 -103.14648 2.167532 8161.4263 Loop time of 2.922e-06 on 1 procs for 0 steps with 3216 atoms 273.8% 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 | | 2.922e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12580.0 ave 12580 max 12580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227601.0 ave 227601 max 227601 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455202.0 ave 455202 max 455202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455202 Ave neighs/atom = 141.54291 Neighbor list builds = 0 Dangerous builds = 0 3216 -13053.4750101817 eV 2.16753202935085 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:50