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 -52.2556 0) to (36.9477 52.2556 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79571 4.61046 5.17371 Created 822 atoms create_atoms CPU = 0.000499964 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79571 4.61046 5.17371 Created 822 atoms create_atoms CPU = 0.000385046 secs 822 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 = 11 29 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 28 atoms, new total = 1616 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 = 11 29 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) = 6.288 | 6.288 | 6.288 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6416.8215 0 -6416.8215 -744.3609 823 0 -6535.8687 0 -6535.8687 -66628.717 Loop time of 11.3868 on 1 procs for 823 steps with 1616 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6416.82152357 -6535.86512349 -6535.86872699 Force two-norm initial, final = 21.3343 0.17398 Force max component initial, final = 3.72292 0.0278577 Final line search alpha, max atom move = 1 0.0278577 Iterations, force evaluations = 823 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.205 | 11.205 | 11.205 | 0.0 | 98.41 Neigh | 0.037116 | 0.037116 | 0.037116 | 0.0 | 0.33 Comm | 0.085454 | 0.085454 | 0.085454 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05887 | | | 0.52 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8219 ave 8219 max 8219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108486 ave 108486 max 108486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108486 Ave neighs/atom = 67.1324 Neighbor list builds = 14 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 : 823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.291 | 6.291 | 6.291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 823 0 -6535.8687 0 -6535.8687 -66628.717 19977.981 864 0 -6567.3926 0 -6567.3926 -1615.4405 19033.05 Loop time of 0.243864 on 1 procs for 41 steps with 1616 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6535.86872699 -6567.38732656 -6567.39262493 Force two-norm initial, final = 1404.38 4.93392 Force max component initial, final = 1238.13 3.12516 Final line search alpha, max atom move = 6.73068e-05 0.000210344 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23592 | 0.23592 | 0.23592 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017407 | 0.0017407 | 0.0017407 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006207 | | | 2.55 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8217 ave 8217 max 8217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108448 ave 108448 max 108448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108448 Ave neighs/atom = 67.1089 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 = 11 29 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) = 6.175 | 6.175 | 6.175 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6567.3926 0 -6567.3926 -1615.4405 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1616 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8605 ave 8605 max 8605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112868 ave 112868 max 112868 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 = 112868 Ave neighs/atom = 69.8441 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) = 6.175 | 6.175 | 6.175 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 -6567.3926 -6567.3926 36.6751 104.51112 4.9656326 -1615.4405 -1615.4405 -157.67605 -4436.1541 -252.49135 2.2580706 4817.6078 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1616 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8605 ave 8605 max 8605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112868 ave 112868 max 112868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225736 ave 225736 max 225736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225736 Ave neighs/atom = 139.688 Neighbor list builds = 0 Dangerous builds = 0 1616 -6567.39262493171 eV 2.25807063281657 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11