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 -37.308541 0.0000000) to (18.654271 37.308541 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3048317 4.3048317 3.6584034 Created 208 atoms using lattice units in orthogonal box = (0.0000000 -37.308541 0.0000000) to (18.654271 37.308541 3.6584034) create_atoms CPU = 0.001 seconds 208 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3048317 4.3048317 3.6584034 Created 210 atoms using lattice units in orthogonal box = (0.0000000 -37.308541 0.0000000) to (18.654271 37.308541 3.6584034) create_atoms CPU = 0.000 seconds 210 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 = 6 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 4 atoms, new total = 414 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 = 6 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) = 5.219 | 5.219 | 5.219 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1290.8717 0 -1290.8717 158905.83 68 0 -1606.2215 0 -1606.2215 -4506.5476 Loop time of 0.509306 on 1 procs for 68 steps with 414 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 = -1290.87169595373 -1606.22004046191 -1606.22146804681 Force two-norm initial, final = 948.05759 0.11243266 Force max component initial, final = 332.32081 0.019281519 Final line search alpha, max atom move = 1.0000000 0.019281519 Iterations, force evaluations = 68 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50117 | 0.50117 | 0.50117 | 0.0 | 98.40 Neigh | 0.0012747 | 0.0012747 | 0.0012747 | 0.0 | 0.25 Comm | 0.0039379 | 0.0039379 | 0.0039379 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002922 | | | 0.57 Nlocal: 414.000 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4016.00 ave 4016 max 4016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920.0 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 67.439614 Neighbor list builds = 1 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.219 | 5.219 | 5.219 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -1606.2215 0 -1606.2215 -4506.5476 5092.2314 449 0 -1623.3647 0 -1623.3647 -582.28765 4859.8267 Loop time of 2.15542 on 1 procs for 381 steps with 414 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 = -1606.22146804681 -1623.36325336762 -1623.3647369058 Force two-norm initial, final = 95.746864 4.7396849 Force max component initial, final = 60.752422 3.5754299 Final line search alpha, max atom move = 0.00042933891 0.0015350712 Iterations, force evaluations = 381 435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0597 | 2.0597 | 2.0597 | 0.0 | 95.56 Neigh | 0.012952 | 0.012952 | 0.012952 | 0.0 | 0.60 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06829 | | | 3.17 Nlocal: 414.000 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4371.00 ave 4371 max 4371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29782.0 ave 29782 max 29782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29782 Ave neighs/atom = 71.937198 Neighbor list builds = 8 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 = 5 22 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) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1623.3647 0 -1623.3647 -582.28765 Loop time of 1.871e-06 on 1 procs for 0 steps with 414 atoms 160.3% 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 | | 1.871e-06 | | |100.00 Nlocal: 414.000 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376.00 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29774.0 ave 29774 max 29774 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 = 29774 Ave neighs/atom = 71.917874 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) = 5.103 | 5.103 | 5.103 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 -1623.3647 -1623.3647 15.281333 80.142801 3.9682135 -582.28765 -582.28765 -965.60789 -292.49911 -488.75596 2.2103805 462.71242 Loop time of 2.204e-06 on 1 procs for 0 steps with 414 atoms 181.5% 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 | | 2.204e-06 | | |100.00 Nlocal: 414.000 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376.00 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29774.0 ave 29774 max 29774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59548.0 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 143.83575 Neighbor list builds = 0 Dangerous builds = 0 414 -1623.3647369058 eV 2.21038053697626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03