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 -43.290472 0.0000000) to (53.015303 43.290472 8.9612217) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0588917 5.5654474 5.9741478 Created 1693 atoms using lattice units in orthogonal box = (0.0000000 -43.290472 0.0000000) to (53.015303 43.290472 8.9612217) create_atoms CPU = 0.003 seconds 1693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0588917 5.5654474 5.9741478 Created 1693 atoms using lattice units in orthogonal box = (0.0000000 -43.290472 0.0000000) to (53.015303 43.290472 8.9612217) create_atoms CPU = 0.002 seconds 1693 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 = 15 24 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 37 atoms, new total = 3349 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 = 15 24 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) = 7.294 | 7.294 | 7.294 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12870.102 0 -12870.102 9707.7066 810 0 -13203.78 0 -13203.78 -67306.303 Loop time of 60.682 on 1 procs for 810 steps with 3349 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 = -12870.1023166902 -13203.7683084049 -13203.7799758996 Force two-norm initial, final = 92.908541 0.32987841 Force max component initial, final = 7.9494328 0.056367258 Final line search alpha, max atom move = 0.73439372 0.041395760 Iterations, force evaluations = 810 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.066 | 60.066 | 60.066 | 0.0 | 98.98 Neigh | 0.27241 | 0.27241 | 0.27241 | 0.0 | 0.45 Comm | 0.14473 | 0.14473 | 0.14473 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.199 | | | 0.33 Nlocal: 3349.00 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9786.00 ave 9786 max 9786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230445.0 ave 230445 max 230445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230445 Ave neighs/atom = 68.810093 Neighbor list builds = 20 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 : 810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step Temp E_pair E_mol TotEng Press Volume 810 0 -13203.78 0 -13203.78 -67306.303 41133.037 858 0 -13254.285 0 -13254.285 -30336.819 40239.883 Loop time of 2.06733 on 1 procs for 48 steps with 3349 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 = -13203.7799758996 -13254.2826268237 -13254.2848909618 Force two-norm initial, final = 2393.6218 8.0480165 Force max component initial, final = 2393.3677 5.9237050 Final line search alpha, max atom move = 8.8676821e-05 0.00052529533 Iterations, force evaluations = 48 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0086 | 2.0086 | 2.0086 | 0.0 | 97.16 Neigh | 0.025917 | 0.025917 | 0.025917 | 0.0 | 1.25 Comm | 0.0046748 | 0.0046748 | 0.0046748 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02814 | | | 1.36 Nlocal: 3349.00 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9746.00 ave 9746 max 9746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234089.0 ave 234089 max 234089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234089 Ave neighs/atom = 69.898179 Neighbor list builds = 2 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 = 14 24 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) = 7.177 | 7.177 | 7.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13254.285 0 -13254.285 -30336.819 Loop time of 2.022e-06 on 1 procs for 0 steps with 3349 atoms 197.8% 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 | | 2.022e-06 | | |100.00 Nlocal: 3349.00 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9744.00 ave 9744 max 9744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235196.0 ave 235196 max 235196 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 = 235196 Ave neighs/atom = 70.228725 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) = 7.177 | 7.177 | 7.177 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 -13254.285 -13254.285 50.805741 86.580943 9.1479042 -30336.819 -30336.819 174.49059 -91425.717 240.76949 2.3128303 3126.9762 Loop time of 2.427e-06 on 1 procs for 0 steps with 3349 atoms 206.0% 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 | | 2.427e-06 | | |100.00 Nlocal: 3349.00 ave 3349 max 3349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9744.00 ave 9744 max 9744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235196.0 ave 235196 max 235196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470392.0 ave 470392 max 470392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470392 Ave neighs/atom = 140.45745 Neighbor list builds = 0 Dangerous builds = 0 3349 -13254.2848909618 eV 2.31283033279608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:03