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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -30.489250 0.0000000) to (21.557136 30.489250 4.0380216) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1601491 4.8136413 4.0380216 Created 230 atoms using lattice units in orthogonal box = (0.0000000 -30.489250 0.0000000) to (21.557136 30.489250 4.0380216) create_atoms CPU = 0.001 seconds 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1601491 4.8136413 4.0380216 Created 230 atoms using lattice units in orthogonal box = (0.0000000 -30.489250 0.0000000) to (21.557136 30.489250 4.0380216) create_atoms CPU = 0.000 seconds 230 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 17 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 8 atoms, new total = 452 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 17 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) = 5.228 | 5.228 | 5.228 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1770.2336 0 -1770.2336 22047.946 27 0 -1800.3298 0 -1800.3298 -5150.1399 Loop time of 0.234552 on 1 procs for 27 steps with 452 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 = -1770.23359697671 -1800.32821989949 -1800.32980944889 Force two-norm initial, final = 72.083083 0.18958301 Force max component initial, final = 21.292159 0.071847146 Final line search alpha, max atom move = 1.0000000 0.071847146 Iterations, force evaluations = 27 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23203 | 0.23203 | 0.23203 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014604 | 0.0014604 | 0.0014604 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001062 | | | 0.45 Nlocal: 452.000 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228.00 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30584.0 ave 30584 max 30584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30584 Ave neighs/atom = 67.663717 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.229 | 5.229 | 5.229 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -1800.3298 0 -1800.3298 -5150.1399 5308.0676 29 0 -1800.348 0 -1800.348 -1203.794 5295.8103 Loop time of 0.0192542 on 1 procs for 2 steps with 452 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 = -1800.3298094489 -1800.34762163515 -1800.34803405265 Force two-norm initial, final = 22.333190 0.43185692 Force max component initial, final = 16.076754 0.30709921 Final line search alpha, max atom move = 0.00038127580 0.00011708949 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018693 | 0.018693 | 0.018693 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012047 | 0.00012047 | 0.00012047 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004405 | | | 2.29 Nlocal: 452.000 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233.00 ave 4233 max 4233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30846.0 ave 30846 max 30846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30846 Ave neighs/atom = 68.243363 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 = 6 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) = 5.110 | 5.110 | 5.110 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1800.348 0 -1800.348 -1203.794 Loop time of 1.974e-06 on 1 procs for 0 steps with 452 atoms 202.6% 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 | | 1.974e-06 | | |100.00 Nlocal: 452.000 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248.00 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30876.0 ave 30876 max 30876 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 = 30876 Ave neighs/atom = 68.309735 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) = 5.110 | 5.110 | 5.110 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 -1800.348 -1800.348 21.532153 60.9785 4.0333715 -1203.794 -1203.794 -70.500805 -3633.6828 92.801762 2.2171448 381.32175 Loop time of 2.237e-06 on 1 procs for 0 steps with 452 atoms 134.1% 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: 452.000 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248.00 ave 4248 max 4248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30876.0 ave 30876 max 30876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61752.0 ave 61752 max 61752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61752 Ave neighs/atom = 136.61947 Neighbor list builds = 0 Dangerous builds = 0 452 -1800.34803405265 eV 2.21714484391415 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00