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 = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -53.4035 0) to (43.6008 53.4035 8.83881) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37544 5.12054 5.89254 Created 1758 atoms create_atoms CPU = 0.000725985 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37544 5.12054 5.89254 Created 1758 atoms create_atoms CPU = 0.000585079 secs 1758 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 = 15 36 3 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 44 atoms, new total = 3472 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 = 15 36 3 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) = 17.19 | 17.19 | 17.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14672.08 0 -14672.08 -2346.0133 42 0 -14721.12 0 -14721.12 -9604.4327 Loop time of 3.02193 on 1 procs for 42 steps with 3472 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 = -14672.0802183 -14721.1081277 -14721.1199424 Force two-norm initial, final = 30.3609 0.327669 Force max component initial, final = 4.28914 0.0531453 Final line search alpha, max atom move = 0.750345 0.0398774 Iterations, force evaluations = 42 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0016 | 3.0016 | 3.0016 | 0.0 | 99.33 Neigh | 0.010986 | 0.010986 | 0.010986 | 0.0 | 0.36 Comm | 0.003917 | 0.003917 | 0.003917 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005384 | | | 0.18 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8424 ave 8424 max 8424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134237 ave 134237 max 134237 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268474 ave 268474 max 268474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268474 Ave neighs/atom = 77.3255 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.19 | 17.19 | 17.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -14721.12 0 -14721.12 -9604.4327 41161.193 46 0 -14721.629 0 -14721.629 -2073.1943 40973.907 Loop time of 0.280051 on 1 procs for 4 steps with 3472 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 = -14721.1199424 -14721.6283829 -14721.6294609 Force two-norm initial, final = 309.755 0.40346 Force max component initial, final = 240.469 0.078924 Final line search alpha, max atom move = 0.000153799 1.21384e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27839 | 0.27839 | 0.27839 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001339 | | | 0.48 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134215 ave 134215 max 134215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268430 ave 268430 max 268430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268430 Ave neighs/atom = 77.3128 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 = 15 36 3 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) = 16.06 | 16.06 | 16.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14721.629 0 -14721.629 -2073.1943 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8421 ave 8421 max 8421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134252 ave 134252 max 134252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268504 ave 268504 max 268504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268504 Ave neighs/atom = 77.3341 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) = 16.06 | 16.06 | 16.06 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 -14721.629 -14721.629 43.523698 106.80696 8.8141822 -2073.1943 -2073.1943 -3.0806561 -6214.6309 -1.8712694 2.2399936 1861.2748 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8421 ave 8421 max 8421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134252 ave 134252 max 134252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268504 ave 268504 max 268504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268504 Ave neighs/atom = 77.3341 Neighbor list builds = 0 Dangerous builds = 0 3472 -14721.6294609384 eV 2.23999355342564 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03