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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -29.9498 0) to (36.6773 29.9498 6.99409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66802 4.35591 4.66273 Created 664 atoms create_atoms CPU = 0.000416994 secs 664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66802 4.35591 4.66273 Created 664 atoms create_atoms CPU = 0.000270844 secs 664 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 17 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 10 atoms, new total = 1318 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 17 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) = 5.453 | 5.453 | 5.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5173.5536 0 -5173.5536 61744.152 65 0 -5392.5304 0 -5392.5304 4773.2529 Loop time of 0.654151 on 1 procs for 65 steps with 1318 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5173.55363721 -5392.5254187 -5392.53035513 Force two-norm initial, final = 323.375 0.245475 Force max component initial, final = 51.4375 0.0774414 Final line search alpha, max atom move = 1 0.0774414 Iterations, force evaluations = 65 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64544 | 0.64544 | 0.64544 | 0.0 | 98.67 Neigh | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.26 Comm | 0.0036342 | 0.0036342 | 0.0036342 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003345 | | | 0.51 Nlocal: 1318 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545 ave 5545 max 5545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90138 ave 90138 max 90138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90138 Ave neighs/atom = 68.39 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.453 | 5.453 | 5.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -5392.5304 0 -5392.5304 4773.2529 15365.681 69 0 -5392.6266 0 -5392.6266 2588.6731 15385.398 Loop time of 0.030154 on 1 procs for 4 steps with 1318 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5392.53035513 -5392.62657815 -5392.62658337 Force two-norm initial, final = 65.331 0.408485 Force max component initial, final = 63.6217 0.194002 Final line search alpha, max atom move = 0.00372556 0.000722766 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029375 | 0.029375 | 0.029375 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006022 | | | 2.00 Nlocal: 1318 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5556 ave 5556 max 5556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90178 ave 90178 max 90178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90178 Ave neighs/atom = 68.4203 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 17 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) = 5.334 | 5.334 | 5.334 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5392.6266 0 -5392.6266 2588.6731 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1318 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: 1318 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5546 ave 5546 max 5546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90133 ave 90133 max 90133 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 = 90133 Ave neighs/atom = 68.3862 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) = 5.334 | 5.334 | 5.334 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 -5392.6266 -5392.6266 36.776402 59.899505 6.9841935 2588.6731 2588.6731 -20.257212 7805.0679 -18.79126 2.2315731 1447.034 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1318 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 | | 1.192e-06 | | |100.00 Nlocal: 1318 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5546 ave 5546 max 5546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90133 ave 90133 max 90133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180266 ave 180266 max 180266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180266 Ave neighs/atom = 136.772 Neighbor list builds = 0 Dangerous builds = 0 1318 -5392.6265833702 eV 2.23157312131976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00