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 -36.584034 0.0000000) to (3.6584034 36.584034 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created 40 atoms using lattice units in orthogonal box = (0.0000000 -36.584034 0.0000000) to (3.6584034 36.584034 3.6584034) create_atoms CPU = 0.000 seconds 40 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6584034 3.6584034 3.6584034 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -36.584034 0.0000000) to (3.6584034 36.584034 3.6584034) create_atoms CPU = 0.000 seconds 42 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 21 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 = 82 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 = 2 21 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) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 13.800478 0 13.800478 826327.93 56 0 -318.90462 0 -318.90462 19314.198 Loop time of 0.0855136 on 1 procs for 56 steps with 82 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 13.8004781190472 -318.904324924691 -318.904620565297 Force two-norm initial, final = 1423.0597 0.066302329 Force max component initial, final = 711.47598 0.020107478 Final line search alpha, max atom move = 1.0000000 0.020107478 Iterations, force evaluations = 56 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082963 | 0.082963 | 0.082963 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016502 | 0.0016502 | 0.0016502 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009008 | | | 1.05 Nlocal: 82.0000 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2078.00 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5610.00 ave 5610 max 5610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5610 Ave neighs/atom = 68.414634 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) = 5.144 | 5.144 | 5.144 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -318.90462 0 -318.90462 19314.198 979.27527 374 0 -328.32672 0 -328.32672 -748.50258 955.75532 Loop time of 0.339629 on 1 procs for 318 steps with 82 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 = -318.904620565297 -328.326436232017 -328.326724877908 Force two-norm initial, final = 21.212794 0.89414744 Force max component initial, final = 15.119167 0.47934052 Final line search alpha, max atom move = 0.0016361417 0.00078426902 Iterations, force evaluations = 318 345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30718 | 0.30718 | 0.30718 | 0.0 | 90.44 Neigh | 0.0043073 | 0.0043073 | 0.0043073 | 0.0 | 1.27 Comm | 0.0060746 | 0.0060746 | 0.0060746 | 0.0 | 1.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02207 | | | 6.50 Nlocal: 82.0000 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2096.00 ave 2096 max 2096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5680.00 ave 5680 max 5680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5680 Ave neighs/atom = 69.268293 Neighbor list builds = 14 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -328.32672 0 -328.32672 -748.50258 Loop time of 1.997e-06 on 1 procs for 0 steps with 82 atoms 200.3% 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 | | 1.997e-06 | | |100.00 Nlocal: 82.0000 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2086.00 ave 2086 max 2086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5674.00 ave 5674 max 5674 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 = 5674 Ave neighs/atom = 69.195122 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) = 5.024 | 5.024 | 5.024 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 -328.32672 -328.32672 4.040521 58.470967 4.0454708 -748.50258 -748.50258 -887.46974 -581.02017 -777.01782 2.4228477 188.33207 Loop time of 2.62e-06 on 1 procs for 0 steps with 82 atoms 190.8% 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 | | 2.62e-06 | | |100.00 Nlocal: 82.0000 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2086.00 ave 2086 max 2086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5674.00 ave 5674 max 5674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11348.0 ave 11348 max 11348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11348 Ave neighs/atom = 138.39024 Neighbor list builds = 0 Dangerous builds = 0 82 -328.326724877908 eV 2.42284768394948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00