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_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -48.7208 0) to (24.359 48.7208 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.67053 3.67053 2.851 Created 293 atoms create_atoms CPU = 0.000167131 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.67053 3.67053 2.851 Created 293 atoms create_atoms CPU = 8.89301e-05 secs 293 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 8 atoms, new total = 578 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 33 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2447.9554 0 -2447.9554 4127.9225 56 0 -2469.4063 0 -2469.4063 -10245.214 Loop time of 0.540966 on 1 procs for 56 steps with 578 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2447.95539059 -2469.40425879 -2469.40634686 Force two-norm initial, final = 50.315 0.144257 Force max component initial, final = 19.2546 0.0435295 Final line search alpha, max atom move = 1 0.0435295 Iterations, force evaluations = 56 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53534 | 0.53534 | 0.53534 | 0.0 | 98.96 Neigh | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.28 Comm | 0.0024807 | 0.0024807 | 0.0024807 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001645 | | | 0.30 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18563 ave 18563 max 18563 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37126 ave 37126 max 37126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37126 Ave neighs/atom = 64.2318 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -2469.4063 0 -2469.4063 -10245.214 6767.0585 63 0 -2469.6058 0 -2469.6058 314.21503 6725.0374 Loop time of 0.0603032 on 1 procs for 7 steps with 578 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 = -2469.40634686 -2469.60572273 -2469.60582055 Force two-norm initial, final = 74.616 0.202657 Force max component initial, final = 65.8834 0.0440912 Final line search alpha, max atom move = 0.000608166 2.68148e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059277 | 0.059277 | 0.059277 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007775 | | | 1.29 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18523 ave 18523 max 18523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37046 ave 37046 max 37046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37046 Ave neighs/atom = 64.0934 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 33 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 9.898 | 9.898 | 9.898 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2469.6058 0 -2469.6058 314.21503 Loop time of 9.53674e-07 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18534 ave 18534 max 18534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37068 ave 37068 max 37068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37068 Ave neighs/atom = 64.1315 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) = 9.898 | 9.898 | 9.898 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 -2469.6058 -2469.6058 24.348458 97.441522 2.8345178 314.21503 314.21503 0.7316003 937.51687 4.3966249 2.2567385 293.99284 Loop time of 9.53674e-07 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18534 ave 18534 max 18534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37068 ave 37068 max 37068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37068 Ave neighs/atom = 64.1315 Neighbor list builds = 0 Dangerous builds = 0 578 -2469.60582054982 eV 2.25673845931991 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00