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 Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -53.7704 0) to (19.0094 53.7704 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92837 5.97408 5.17371 Created 434 atoms create_atoms CPU = 0.000407934 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92837 5.97408 5.17371 Created 434 atoms create_atoms CPU = 0.000282049 secs 434 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 6 30 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 854 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 = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.984 | 4.984 | 4.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3388.1581 0 -3388.1581 -634.04584 768 0 -3457.2506 0 -3457.2506 -77721.653 Loop time of 5.73736 on 1 procs for 768 steps with 854 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 = -3388.15813859 -3457.24733816 -3457.25060872 Force two-norm initial, final = 21.6058 0.195913 Force max component initial, final = 6.62289 0.032897 Final line search alpha, max atom move = 1 0.032897 Iterations, force evaluations = 768 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5996 | 5.5996 | 5.5996 | 0.0 | 97.60 Neigh | 0.042276 | 0.042276 | 0.042276 | 0.0 | 0.74 Comm | 0.057244 | 0.057244 | 0.057244 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03826 | | | 0.67 Nlocal: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5717 ave 5717 max 5717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114112 ave 114112 max 114112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114112 Ave neighs/atom = 133.621 Neighbor list builds = 14 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 : 768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press Volume 768 0 -3457.2506 0 -3457.2506 -77721.653 10576.559 812 0 -3476.1227 0 -3476.1227 -8020.1387 10053.833 Loop time of 0.205777 on 1 procs for 44 steps with 854 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3457.25060872 -3476.12212199 -3476.12271823 Force two-norm initial, final = 799.533 4.86919 Force max component initial, final = 710.574 3.96187 Final line search alpha, max atom move = 0.0008954 0.00354746 Iterations, force evaluations = 44 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19793 | 0.19793 | 0.19793 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006204 | | | 3.01 Nlocal: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114052 ave 114052 max 114052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114052 Ave neighs/atom = 133.55 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 = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3476.1227 0 -3476.1227 -8020.1387 Loop time of 1.19209e-06 on 1 procs for 0 steps with 854 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: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120904 ave 120904 max 120904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120904 Ave neighs/atom = 141.574 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) = 5.126 | 5.126 | 5.126 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 -3476.1227 -3476.1227 18.875639 107.54085 4.9528659 -8020.1387 -8020.1387 271.18202 -24936.011 604.41291 2.2807616 2496.869 Loop time of 1.90735e-06 on 1 procs for 0 steps with 854 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 | | 1.907e-06 | | |100.00 Nlocal: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60452 ave 60452 max 60452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120904 ave 120904 max 120904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120904 Ave neighs/atom = 141.574 Neighbor list builds = 0 Dangerous builds = 0 854 -3476.12271822562 eV 2.28076161933516 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26