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 -30.752656 0.0000000) to (15.376328 30.752656 2.8553125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7115275 3.7115275 2.8553125 Created 116 atoms using lattice units in orthogonal box = (0.0000000 -30.752656 0.0000000) to (15.376328 30.752656 2.8553125) create_atoms CPU = 0.001 seconds 116 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7115275 3.7115275 2.8553125 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -30.752656 0.0000000) to (15.376328 30.752656 2.8553125) create_atoms CPU = 0.000 seconds 117 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 = 5 17 1 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 = 233 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 = 5 17 1 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) = 5.174 | 5.174 | 5.174 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -862.56406 0 -862.56406 98689.667 32 0 -928.13638 0 -928.13638 20623.914 Loop time of 0.140766 on 1 procs for 32 steps with 233 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -862.56406155759 -928.135613901098 -928.136377079249 Force two-norm initial, final = 246.37476 0.096030163 Force max component initial, final = 120.98271 0.029081467 Final line search alpha, max atom move = 1.0000000 0.029081467 Iterations, force evaluations = 32 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13841 | 0.13841 | 0.13841 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014463 | 0.0014463 | 0.0014463 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009115 | | | 0.65 Nlocal: 233.000 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133.00 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15987.0 ave 15987 max 15987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15987 Ave neighs/atom = 68.613734 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.174 | 5.174 | 5.174 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -928.13638 0 -928.13638 20623.914 2700.3429 47 0 -928.52106 0 -928.52106 70.033284 2732.8185 Loop time of 0.0422083 on 1 procs for 15 steps with 233 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -928.136377079249 -928.52075709071 -928.521061762748 Force two-norm initial, final = 66.766179 0.47256305 Force max component initial, final = 58.067642 0.23727076 Final line search alpha, max atom move = 0.0014327763 0.00033995592 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040284 | 0.040284 | 0.040284 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037875 | 0.00037875 | 0.00037875 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001545 | | | 3.66 Nlocal: 233.000 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127.00 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16026.0 ave 16026 max 16026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16026 Ave neighs/atom = 68.781116 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 = 5 18 1 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -928.52106 0 -928.52106 70.033284 Loop time of 1.725e-06 on 1 procs for 0 steps with 233 atoms 173.9% 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 | | 1.725e-06 | | |100.00 Nlocal: 233.000 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127.00 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15838.0 ave 15838 max 15838 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 = 15838 Ave neighs/atom = 67.974249 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) = 5.056 | 5.056 | 5.056 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 -928.52106 -928.52106 15.369922 62.37624 2.8504927 70.033284 70.033284 -17.59701 88.826333 138.87053 2.2878316 180.46163 Loop time of 1.912e-06 on 1 procs for 0 steps with 233 atoms 156.9% 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 | | 1.912e-06 | | |100.00 Nlocal: 233.000 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127.00 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15838.0 ave 15838 max 15838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31676.0 ave 31676 max 31676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31676 Ave neighs/atom = 135.94850 Neighbor list builds = 0 Dangerous builds = 0 233 -928.521061762747 eV 2.28783158528268 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00