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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -38.8236 0) to (19.41 38.8236 3.60434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68517 4.68517 3.60434 Created 233 atoms create_atoms CPU = 0.000230074 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68517 4.68517 3.60434 Created 233 atoms create_atoms CPU = 8.4877e-05 secs 233 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 = 7 26 2 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 6 atoms, new total = 460 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 = 7 26 2 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) = 10.88 | 10.88 | 10.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1932.8166 0 -1932.8166 2038.4796 25 0 -1943.6356 0 -1943.6356 -6754.9483 Loop time of 0.253202 on 1 procs for 25 steps with 460 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1932.81657314 -1943.63381464 -1943.63558128 Force two-norm initial, final = 18.9789 0.124514 Force max component initial, final = 5.8075 0.0397643 Final line search alpha, max atom move = 1 0.0397643 Iterations, force evaluations = 25 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25053 | 0.25053 | 0.25053 | 0.0 | 98.95 Neigh | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.52 Comm | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000567 | | | 0.22 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35584 ave 35584 max 35584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35584 Ave neighs/atom = 77.3565 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.88 | 10.88 | 10.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -1943.6356 0 -1943.6356 -6754.9483 5432.2135 32 0 -1943.6995 0 -1943.6995 -2471.0709 5417.5069 Loop time of 0.0420251 on 1 procs for 7 steps with 460 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1943.63558128 -1943.69776428 -1943.69953194 Force two-norm initial, final = 25.8375 3.38034 Force max component initial, final = 24.6684 3.17665 Final line search alpha, max atom move = 0.000237909 0.000755753 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041478 | 0.041478 | 0.041478 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004206 | | | 1.00 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17802 ave 17802 max 17802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35604 ave 35604 max 35604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35604 Ave neighs/atom = 77.4 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 = 7 26 2 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) = 9.755 | 9.755 | 9.755 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1943.6995 0 -1943.6995 -2471.0709 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35616 ave 35616 max 35616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35616 Ave neighs/atom = 77.4261 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) = 9.755 | 9.755 | 9.755 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 -1943.6995 -1943.6995 19.293072 77.647144 3.6163679 -2471.0709 -2471.0709 333.01767 -8688.8286 942.59839 2.286465 275.99364 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17808 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35616 ave 35616 max 35616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35616 Ave neighs/atom = 77.4261 Neighbor list builds = 0 Dangerous builds = 0 460 -1943.69953193686 eV 2.28646502181124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00