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 -45.107 0) to (15.9464 45.107 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87501 4.74772 5.17371 Created 306 atoms create_atoms CPU = 0.000320911 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87501 4.74772 5.17371 Created 306 atoms create_atoms CPU = 0.000150204 secs 306 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 25 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 12 atoms, new total = 600 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 = 5 25 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) = 5.296 | 5.296 | 5.296 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2380.8703 0 -2380.8703 -1171.8726 475 0 -2417.591 0 -2417.591 -60525.258 Loop time of 2.21117 on 1 procs for 475 steps with 600 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2380.87031902 -2417.58871367 -2417.59104313 Force two-norm initial, final = 12.6152 0.162736 Force max component initial, final = 3.49876 0.0204682 Final line search alpha, max atom move = 1 0.0204682 Iterations, force evaluations = 475 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.166 | 2.166 | 2.166 | 0.0 | 97.96 Neigh | 0.005852 | 0.005852 | 0.005852 | 0.0 | 0.26 Comm | 0.025018 | 0.025018 | 0.025018 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01432 | | | 0.65 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4574 ave 4574 max 4574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40698 ave 40698 max 40698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40698 Ave neighs/atom = 67.83 Neighbor list builds = 6 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 : 475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.297 | 5.297 | 5.297 Mbytes Step Temp E_pair E_mol TotEng Press Volume 475 0 -2417.591 0 -2417.591 -60525.258 7442.8597 514 0 -2427.2357 0 -2427.2357 -2444.8356 7110.955 Loop time of 0.12959 on 1 procs for 39 steps with 600 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2417.59104313 -2427.2349528 -2427.23570367 Force two-norm initial, final = 461.513 4.29123 Force max component initial, final = 407.182 3.66465 Final line search alpha, max atom move = 0.000796488 0.00291884 Iterations, force evaluations = 39 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12425 | 0.12425 | 0.12425 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004213 | | | 3.25 Nlocal: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40666 ave 40666 max 40666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40666 Ave neighs/atom = 67.7767 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 25 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) = 5.179 | 5.179 | 5.179 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2427.2357 0 -2427.2357 -2444.8356 Loop time of 9.53674e-07 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42506 ave 42506 max 42506 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 = 42506 Ave neighs/atom = 70.8433 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) = 5.179 | 5.179 | 5.179 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 -2427.2357 -2427.2357 15.831023 90.214017 4.9790321 -2444.8356 -2444.8356 179.40435 -8308.5274 794.61616 2.3171582 1637.6782 Loop time of 9.53674e-07 on 1 procs for 0 steps with 600 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: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42506 ave 42506 max 42506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85012 ave 85012 max 85012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85012 Ave neighs/atom = 141.687 Neighbor list builds = 0 Dangerous builds = 0 600 -2427.23570367028 eV 2.31715820277492 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02