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 -46.850423 0.0000000) to (33.128252 46.850423 5.1737638) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6560431 6.2848129 5.1737638 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -46.850423 0.0000000) to (33.128252 46.850423 5.1737638) create_atoms CPU = 0.002 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6560431 6.2848129 5.1737638 Created 660 atoms using lattice units in orthogonal box = (0.0000000 -46.850423 0.0000000) to (33.128252 46.850423 5.1737638) create_atoms CPU = 0.002 seconds 660 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 = 10 26 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 = 1316 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 = 10 26 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) = 5.442 | 5.442 | 5.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4752.0239 0 -4752.0239 73024.045 415 0 -5213.4334 0 -5213.4334 -67493.067 Loop time of 10.3892 on 1 procs for 415 steps with 1316 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 = -4752.02385270722 -5213.42911347851 -5213.43335865917 Force two-norm initial, final = 866.94478 0.19748263 Force max component initial, final = 234.77512 0.013753507 Final line search alpha, max atom move = 1.0000000 0.013753507 Iterations, force evaluations = 415 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 98.73 Neigh | 0.039829 | 0.039829 | 0.039829 | 0.0 | 0.38 Comm | 0.050429 | 0.050429 | 0.050429 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04215 | | | 0.41 Nlocal: 1316.00 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134.00 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89486.0 ave 89486 max 89486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89486 Ave neighs/atom = 67.998480 Neighbor list builds = 9 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 : 415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.444 | 5.444 | 5.444 Mbytes Step Temp E_pair E_mol TotEng Press Volume 415 0 -5213.4334 0 -5213.4334 -67493.067 16060.114 463 0 -5246.3985 0 -5246.3985 80.155784 15321.896 Loop time of 0.691132 on 1 procs for 48 steps with 1316 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 = -5213.43335865917 -5246.39779284113 -5246.39849290616 Force two-norm initial, final = 1346.0333 3.4729271 Force max component initial, final = 1182.2348 2.3077346 Final line search alpha, max atom move = 0.00034290532 0.00079133449 Iterations, force evaluations = 48 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67471 | 0.67471 | 0.67471 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026827 | 0.0026827 | 0.0026827 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01374 | | | 1.99 Nlocal: 1316.00 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126.00 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89392.0 ave 89392 max 89392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89392 Ave neighs/atom = 67.927052 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 = 10 26 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) = 5.331 | 5.331 | 5.331 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5246.3985 0 -5246.3985 80.155784 Loop time of 2.137e-06 on 1 procs for 0 steps with 1316 atoms 187.2% 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 | | 2.137e-06 | | |100.00 Nlocal: 1316.00 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454.00 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93612.0 ave 93612 max 93612 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 = 93612 Ave neighs/atom = 71.133739 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) = 5.331 | 5.331 | 5.331 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 -5246.3985 -5246.3985 32.863383 94.517781 4.9327231 80.155784 80.155784 239.38528 -23.184012 24.26608 2.3768756 2381.2348 Loop time of 2.365e-06 on 1 procs for 0 steps with 1316 atoms 169.1% 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 | | 2.365e-06 | | |100.00 Nlocal: 1316.00 ave 1316 max 1316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454.00 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93612.0 ave 93612 max 93612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187224.0 ave 187224 max 187224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187224 Ave neighs/atom = 142.26748 Neighbor list builds = 0 Dangerous builds = 0 1316 -5246.39849290616 eV 2.37687555469654 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11