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_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created orthogonal box = (0.0000000 -53.270817 0.0000000) to (26.633579 53.270817 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5226832 4.5226832 3.6584034 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -53.270817 0.0000000) to (26.633579 53.270817 3.6584034) create_atoms CPU = 0.001 seconds 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5226832 4.5226832 3.6584034 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -53.270817 0.0000000) to (26.633579 53.270817 3.6584034) create_atoms CPU = 0.001 seconds 426 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 = 8 30 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 = 852 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_731771351835_000#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 = 8 30 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) = 5.340 | 5.340 | 5.340 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3244.5655 0 -3244.5655 32833.03 56 0 -3306.396 0 -3306.396 4150.4349 Loop time of 1.06212 on 1 procs for 56 steps with 852 atoms 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3244.56548578006 -3306.39277303647 -3306.39598072555 Force two-norm initial, final = 63.613012 0.17433057 Force max component initial, final = 11.504421 0.018423887 Final line search alpha, max atom move = 1.0000000 0.018423887 Iterations, force evaluations = 56 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0359 | 1.0359 | 1.0359 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005885 | | | 0.55 Nlocal: 852.000 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6708.00 ave 6708 max 6708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57212.0 ave 57212 max 57212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57212 Ave neighs/atom = 67.150235 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.340 | 5.340 | 5.340 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -3306.396 0 -3306.396 4150.4349 10381.031 93 0 -3309.7434 0 -3309.7434 -5353.6345 10446.661 Loop time of 0.36039 on 1 procs for 37 steps with 852 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 = -3306.39598072555 -3309.74130418725 -3309.74336764967 Force two-norm initial, final = 185.84162 3.1290754 Force max component initial, final = 184.41200 2.0761720 Final line search alpha, max atom move = 0.00067948104 0.0014107195 Iterations, force evaluations = 37 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34749 | 0.34749 | 0.34749 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019976 | 0.0019976 | 0.0019976 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01091 | | | 3.03 Nlocal: 852.000 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6718.00 ave 6718 max 6718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57908.0 ave 57908 max 57908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57908 Ave neighs/atom = 67.967136 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 = 8 30 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) = 5.222 | 5.222 | 5.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3309.7434 0 -3309.7434 -5353.6345 Loop time of 2.337e-06 on 1 procs for 0 steps with 852 atoms 171.2% 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 | | 2.337e-06 | | |100.00 Nlocal: 852.000 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6778.00 ave 6778 max 6778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58432.0 ave 58432 max 58432 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 = 58432 Ave neighs/atom = 68.582160 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) = 5.222 | 5.222 | 5.222 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 -3309.7434 -3309.7434 26.003486 106.54163 3.7707399 -5353.6345 -5353.6345 310.88389 -16190.768 -181.01921 2.319296 485.42985 Loop time of 2.237e-06 on 1 procs for 0 steps with 852 atoms 178.8% 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 | | 2.237e-06 | | |100.00 Nlocal: 852.000 ave 852 max 852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6778.00 ave 6778 max 6778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58432.0 ave 58432 max 58432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116864.0 ave 116864 max 116864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116864 Ave neighs/atom = 137.16432 Neighbor list builds = 0 Dangerous builds = 0 852 -3309.74336764967 eV 2.31929596201692 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01