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 -69.9923 0) to (40.408 69.9923 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96183 5.35432 6.33647 Created 1466 atoms create_atoms CPU = 0.000889063 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96183 5.35432 6.33647 Created 1466 atoms create_atoms CPU = 0.0007689 secs 1466 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 = 12 39 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 32 atoms, new total = 2900 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 = 12 39 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) = 6.586 | 6.586 | 6.586 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11531.785 0 -11531.785 -1032.549 648 0 -11756.618 0 -11756.618 -71661.582 Loop time of 15.5665 on 1 procs for 648 steps with 2900 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 = -11531.7849519 -11756.6067036 -11756.6181609 Force two-norm initial, final = 28.0766 0.320162 Force max component initial, final = 5.72626 0.0207207 Final line search alpha, max atom move = 1 0.0207207 Iterations, force evaluations = 648 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.318 | 15.318 | 15.318 | 0.0 | 98.40 Neigh | 0.072234 | 0.072234 | 0.072234 | 0.0 | 0.46 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07537 | | | 0.48 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11449 ave 11449 max 11449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195146 ave 195146 max 195146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195146 Ave neighs/atom = 67.2917 Neighbor list builds = 15 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 : 648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.349 | 7.349 | 7.349 Mbytes Step Temp E_pair E_mol TotEng Press Volume 648 0 -11756.618 0 -11756.618 -71661.582 35842.212 680 0 -11788.565 0 -11788.565 -17697.912 34502.008 Loop time of 0.473554 on 1 procs for 32 steps with 2900 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11756.6181609 -11788.5618701 -11788.5654263 Force two-norm initial, final = 2076.67 6.49546 Force max component initial, final = 1792.79 3.11158 Final line search alpha, max atom move = 0.000111163 0.000345892 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45414 | 0.45414 | 0.45414 | 0.0 | 95.90 Neigh | 0.0067489 | 0.0067489 | 0.0067489 | 0.0 | 1.43 Comm | 0.0025954 | 0.0025954 | 0.0025954 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01007 | | | 2.13 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11658 ave 11658 max 11658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203264 ave 203264 max 203264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203264 Ave neighs/atom = 70.091 Neighbor list builds = 1 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 = 11 39 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) = 7.23 | 7.23 | 7.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11788.565 0 -11788.565 -17697.912 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11659 ave 11659 max 11659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203471 ave 203471 max 203471 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 = 203471 Ave neighs/atom = 70.1624 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) = 7.23 | 7.23 | 7.23 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 -11788.565 -11788.565 39.144464 139.9846 6.2964212 -17697.912 -17697.912 139.97515 -53211.237 -22.472319 2.2867941 7647.4132 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11659 ave 11659 max 11659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203471 ave 203471 max 203471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406942 ave 406942 max 406942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406942 Ave neighs/atom = 140.325 Neighbor list builds = 0 Dangerous builds = 0 2900 -11788.5654263235 eV 2.28679407573413 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16