LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -53.2703 0) to (26.6333 53.2703 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.52264 4.52264 3.65836 Created 426 atoms create_atoms CPU = 0.000250816 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.52264 4.52264 3.65836 Created 426 atoms create_atoms CPU = 0.000149965 secs 426 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 = 8 30 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/newton bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 5 atoms, new total = 847 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 = 8 30 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/newton 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) = 5.34 | 5.34 | 5.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3339.587 0 -3339.587 15790.589 135 0 -3383.131 0 -3383.131 297.74694 Loop time of 0.952748 on 1 procs for 135 steps with 847 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3339.58696821 -3383.12806175 -3383.13097262 Force two-norm initial, final = 42.3608 0.157267 Force max component initial, final = 9.41244 0.0565391 Final line search alpha, max atom move = 1 0.0565391 Iterations, force evaluations = 135 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93603 | 0.93603 | 0.93603 | 0.0 | 98.25 Neigh | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.14 Comm | 0.0099282 | 0.0099282 | 0.0099282 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005427 | | | 0.57 Nlocal: 847 ave 847 max 847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6663 ave 6663 max 6663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57373 ave 57373 max 57373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57373 Ave neighs/atom = 67.7367 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.34 | 5.34 | 5.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -3383.131 0 -3383.131 297.74694 10380.702 178 0 -3387.5361 0 -3387.5361 -4596.9852 10391.89 Loop time of 0.162004 on 1 procs for 43 steps with 847 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3383.13097262 -3387.53478556 -3387.53612745 Force two-norm initial, final = 199.943 4.36184 Force max component initial, final = 184.365 2.94727 Final line search alpha, max atom move = 0.000597333 0.0017605 Iterations, force evaluations = 43 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15504 | 0.15504 | 0.15504 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005375 | | | 3.32 Nlocal: 847 ave 847 max 847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6638 ave 6638 max 6638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57740 ave 57740 max 57740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57740 Ave neighs/atom = 68.17 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 = 8 30 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/newton 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) = 5.222 | 5.222 | 5.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3387.5361 0 -3387.5361 -4596.9852 Loop time of 9.53674e-07 on 1 procs for 0 steps with 847 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 847 ave 847 max 847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6713 ave 6713 max 6713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58404 ave 58404 max 58404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58404 Ave neighs/atom = 68.954 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) = 5.222 | 5.222 | 5.222 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 -3387.5361 -3387.5361 25.821194 106.54051 3.777491 -4596.9852 -4596.9852 299.73429 -14559.883 469.19314 2.251156 510.08858 Loop time of 9.53674e-07 on 1 procs for 0 steps with 847 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 847 ave 847 max 847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6713 ave 6713 max 6713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58404 ave 58404 max 58404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116808 ave 116808 max 116808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116808 Ave neighs/atom = 137.908 Neighbor list builds = 0 Dangerous builds = 0 847 -3387.53612744869 eV 2.25115595030218 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01