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 -58.5673 0) to (20.7054 58.5673 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64692 6.2113 5.09731 Created 530 atoms create_atoms CPU = 0.000375986 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64692 6.2113 5.09731 Created 530 atoms create_atoms CPU = 0.000261784 secs 530 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 40 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 14 atoms, new total = 1046 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 40 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) = 12.28 | 12.28 | 12.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4414.089 0 -4414.089 -2140.4377 82 0 -4435.7061 0 -4435.7061 -13715.477 Loop time of 2.18802 on 1 procs for 82 steps with 1046 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4414.08903963 -4435.70276576 -4435.7060693 Force two-norm initial, final = 17.7557 0.151534 Force max component initial, final = 6.61183 0.0213901 Final line search alpha, max atom move = 1 0.0213901 Iterations, force evaluations = 82 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.173 | 2.173 | 2.173 | 0.0 | 99.31 Neigh | 0.0058 | 0.0058 | 0.0058 | 0.0 | 0.27 Comm | 0.0051048 | 0.0051048 | 0.0051048 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004154 | | | 0.19 Nlocal: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4867 ave 4867 max 4867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40042 ave 40042 max 40042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80084 ave 80084 max 80084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80084 Ave neighs/atom = 76.5621 Neighbor list builds = 2 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.28 | 12.28 | 12.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -4435.7061 0 -4435.7061 -13715.477 12362.582 98 0 -4437.4944 0 -4437.4944 6200.902 12207.768 Loop time of 0.251917 on 1 procs for 16 steps with 1046 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4435.7060693 -4437.49379822 -4437.49436004 Force two-norm initial, final = 265.908 0.502466 Force max component initial, final = 248.479 0.290558 Final line search alpha, max atom move = 0.000429069 0.000124669 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24939 | 0.24939 | 0.24939 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002035 | | | 0.81 Nlocal: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4867 ave 4867 max 4867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40028 ave 40028 max 40028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80056 ave 80056 max 80056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80056 Ave neighs/atom = 76.5354 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 40 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) = 11.16 | 11.16 | 11.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4437.4944 0 -4437.4944 6200.902 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1046 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: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4887 ave 4887 max 4887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40182 ave 40182 max 40182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80364 ave 80364 max 80364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80364 Ave neighs/atom = 76.8298 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) = 11.16 | 11.16 | 11.16 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 -4437.4944 -4437.4944 20.389435 117.13451 5.1114747 6200.902 6200.902 37.551595 18529.715 35.43972 2.3489612 1175.8442 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1046 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: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4887 ave 4887 max 4887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40182 ave 40182 max 40182 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80364 ave 80364 max 80364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80364 Ave neighs/atom = 76.8298 Neighbor list builds = 0 Dangerous builds = 0 1046 -4437.49436003684 eV 2.34896124725763 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02