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 -58.989983 0.0000000) to (29.494991 58.989983 3.6584034) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9914601 4.9914601 3.6584034 Created 520 atoms using lattice units in orthogonal box = (0.0000000 -58.989983 0.0000000) to (29.494991 58.989983 3.6584034) create_atoms CPU = 0.001 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9914601 4.9914601 3.6584034 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -58.989983 0.0000000) to (29.494991 58.989983 3.6584034) create_atoms CPU = 0.001 seconds 522 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 = 9 33 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 = 1042 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 = 9 33 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) = 5.397 | 5.397 | 5.397 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3169.836 0 -3169.836 174134.93 276 0 -4052.1424 0 -4052.1424 -4866.3683 Loop time of 7.21817 on 1 procs for 276 steps with 1042 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3169.83603906705 -4052.13918055638 -4052.14240399906 Force two-norm initial, final = 1913.3883 0.21377380 Force max component initial, final = 705.43380 0.080934286 Final line search alpha, max atom move = 1.0000000 0.080934286 Iterations, force evaluations = 276 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1253 | 7.1253 | 7.1253 | 0.0 | 98.71 Neigh | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.25 Comm | 0.042694 | 0.042694 | 0.042694 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03222 | | | 0.45 Nlocal: 1042.00 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7688.00 ave 7688 max 7688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72444.0 ave 72444 max 72444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72444 Ave neighs/atom = 69.523992 Neighbor list builds = 4 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 : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.397 | 5.397 | 5.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -4052.1424 0 -4052.1424 -4866.3683 12730.578 334 0 -4070.4272 0 -4070.4272 -263.39782 12646.515 Loop time of 0.759081 on 1 procs for 58 steps with 1042 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 = -4052.14240399906 -4070.42397540996 -4070.42719925972 Force two-norm initial, final = 516.83481 5.0406155 Force max component initial, final = 376.85790 2.7631356 Final line search alpha, max atom move = 0.00011802467 0.00032611815 Iterations, force evaluations = 58 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71891 | 0.71891 | 0.71891 | 0.0 | 94.71 Neigh | 0.01591 | 0.01591 | 0.01591 | 0.0 | 2.10 Comm | 0.0044088 | 0.0044088 | 0.0044088 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01985 | | | 2.62 Nlocal: 1042.00 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7813.00 ave 7813 max 7813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73915.0 ave 73915 max 73915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73915 Ave neighs/atom = 70.935701 Neighbor list builds = 4 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 = 8 32 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) = 5.278 | 5.278 | 5.278 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4070.4272 0 -4070.4272 -263.39782 Loop time of 1.98e-06 on 1 procs for 0 steps with 1042 atoms 202.0% 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 | | 1.98e-06 | | |100.00 Nlocal: 1042.00 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7813.00 ave 7813 max 7813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73929.0 ave 73929 max 73929 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 = 73929 Ave neighs/atom = 70.949136 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) = 5.278 | 5.278 | 5.278 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 -4070.4272 -4070.4272 28.86666 113.78496 3.8502548 -263.39782 -263.39782 -285.27017 -337.61232 -167.31096 2.2207177 525.56376 Loop time of 2.22e-06 on 1 procs for 0 steps with 1042 atoms 225.2% 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 | | 2.22e-06 | | |100.00 Nlocal: 1042.00 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7813.00 ave 7813 max 7813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73929.0 ave 73929 max 73929 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147858.0 ave 147858 max 147858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147858 Ave neighs/atom = 141.89827 Neighbor list builds = 0 Dangerous builds = 0 1042 -4070.42719925972 eV 2.22071770691222 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08