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 -63.369065 0.0000000) to (25.868819 63.369065 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2085165 5.4916686 5.9741478 Created 1206 atoms using lattice units in orthogonal box = (0.0000000 -63.369065 0.0000000) to (25.868819 63.369065 8.9612217) create_atoms CPU = 0.002 seconds 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2085165 5.4916686 5.9741478 Created 1206 atoms using lattice units in orthogonal box = (0.0000000 -63.369065 0.0000000) to (25.868819 63.369065 8.9612217) create_atoms CPU = 0.002 seconds 1206 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 35 3 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 28 atoms, new total = 2384 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 35 3 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) = 6.414 | 6.414 | 6.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9200.0405 0 -9200.0405 3009.1953 895 0 -9376.5329 0 -9376.5329 -65796.894 Loop time of 47.5094 on 1 procs for 895 steps with 2384 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 = -9200.04049259943 -9376.52595539671 -9376.53292463752 Force two-norm initial, final = 52.733449 0.28213793 Force max component initial, final = 7.5767412 0.051484217 Final line search alpha, max atom move = 1.0000000 0.051484217 Iterations, force evaluations = 895 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.067 | 47.067 | 47.067 | 0.0 | 99.07 Neigh | 0.13587 | 0.13587 | 0.13587 | 0.0 | 0.29 Comm | 0.13977 | 0.13977 | 0.13977 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1664 | | | 0.35 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8722.00 ave 8722 max 8722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163705.0 ave 163705 max 163705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163705 Ave neighs/atom = 68.668205 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 : 895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.416 | 6.416 | 6.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 895 0 -9376.5329 0 -9376.5329 -65796.894 29379.954 950 0 -9427.1667 0 -9427.1667 -20293.322 28499.678 Loop time of 1.60799 on 1 procs for 55 steps with 2384 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 = -9376.53292463753 -9427.16345028683 -9427.16674124978 Force two-norm initial, final = 1992.8471 6.5557696 Force max component initial, final = 1989.9367 2.5103370 Final line search alpha, max atom move = 0.00013375252 0.00033576389 Iterations, force evaluations = 55 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5704 | 1.5704 | 1.5704 | 0.0 | 97.66 Neigh | 0.0085782 | 0.0085782 | 0.0085782 | 0.0 | 0.53 Comm | 0.0042773 | 0.0042773 | 0.0042773 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02478 | | | 1.54 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8683.00 ave 8683 max 8683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168390.0 ave 168390 max 168390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168390 Ave neighs/atom = 70.633389 Neighbor list builds = 1 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 = 7 35 3 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) = 6.296 | 6.296 | 6.296 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9427.1667 0 -9427.1667 -20293.322 Loop time of 2.352e-06 on 1 procs for 0 steps with 2384 atoms 212.6% 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 | | 2.352e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8639.00 ave 8639 max 8639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169365.0 ave 169365 max 169365 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 = 169365 Ave neighs/atom = 71.042366 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) = 6.296 | 6.296 | 6.296 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 -9427.1667 -9427.1667 24.583343 126.73813 9.1472746 -20293.322 -20293.322 -121.55031 -60902.471 144.05453 2.3168218 4956.1691 Loop time of 2.484e-06 on 1 procs for 0 steps with 2384 atoms 201.3% 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 | | 2.484e-06 | | |100.00 Nlocal: 2384.00 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8639.00 ave 8639 max 8639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169365.0 ave 169365 max 169365 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 338730.0 ave 338730 max 338730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338730 Ave neighs/atom = 142.08473 Neighbor list builds = 0 Dangerous builds = 0 2384 -9427.16674124978 eV 2.31682179537472 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49