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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -29.121567 0.0000000) to (14.559356 29.121567 2.8553246) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.3598513 3.3598513 2.8553246 Created 106 atoms using lattice units in orthogonal box = (0.0000000 -29.121567 0.0000000) to (14.559356 29.121567 2.8553246) create_atoms CPU = 0.000 seconds 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.3598513 3.3598513 2.8553246 Created 106 atoms using lattice units in orthogonal box = (0.0000000 -29.121567 0.0000000) to (14.559356 29.121567 2.8553246) create_atoms CPU = 0.000 seconds 106 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 = 4 16 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 8 atoms, new total = 204 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_699257350704_001#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 = 4 16 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) = 5.169 | 5.169 | 5.169 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -830.83493 0 -830.83493 -788.33755 32 0 -835.6481 0 -835.6481 -20650.747 Loop time of 0.12961 on 1 procs for 32 steps with 204 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 = -830.834931353884 -835.647488509259 -835.64810366634 Force two-norm initial, final = 8.7694476 0.071954583 Force max component initial, final = 3.2582266 0.010800329 Final line search alpha, max atom move = 1.0000000 0.010800329 Iterations, force evaluations = 32 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12715 | 0.12715 | 0.12715 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008911 | | | 0.69 Nlocal: 204.000 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124.00 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13628.0 ave 13628 max 13628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13628 Ave neighs/atom = 66.803922 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) = 5.169 | 5.169 | 5.169 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -835.6481 0 -835.6481 -20650.747 2421.2653 39 0 -835.80501 0 -835.80501 -3268.5961 2396.18 Loop time of 0.0209782 on 1 procs for 7 steps with 204 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 = -835.648103666339 -835.804446379644 -835.805008270179 Force two-norm initial, final = 41.728600 0.29799897 Force max component initial, final = 31.772478 0.15713605 Final line search alpha, max atom move = 0.0010172799 0.00015985135 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019782 | 0.019782 | 0.019782 | 0.0 | 94.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023684 | 0.00023684 | 0.00023684 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009593 | | | 4.57 Nlocal: 204.000 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13728.0 ave 13728 max 13728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13728 Ave neighs/atom = 67.294118 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 = 4 16 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) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -835.80501 0 -835.80501 -3268.5961 Loop time of 2.061e-06 on 1 procs for 0 steps with 204 atoms 145.6% 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 | | 2.061e-06 | | |100.00 Nlocal: 204.000 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176.00 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13768.0 ave 13768 max 13768 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 = 13768 Ave neighs/atom = 67.490196 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) = 5.051 | 5.051 | 5.051 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 -835.80501 -835.80501 14.463963 58.243134 2.8443786 -3268.5961 -3268.5961 -89.059376 -9612.0645 -104.66432 2.326086 105.15714 Loop time of 2.078e-06 on 1 procs for 0 steps with 204 atoms 192.5% 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 | | 2.078e-06 | | |100.00 Nlocal: 204.000 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176.00 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13768.0 ave 13768 max 13768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27536.0 ave 27536 max 27536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27536 Ave neighs/atom = 134.98039 Neighbor list builds = 0 Dangerous builds = 0 204 -835.805008270179 eV 2.32608602391078 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01