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 -51.7408 0) to (25.8685 51.7408 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.13897 4.13897 3.65836 Created 402 atoms create_atoms CPU = 0.000261068 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.13897 4.13897 3.65836 Created 402 atoms create_atoms CPU = 0.000108957 secs 402 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 = 8 29 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 16 atoms, new total = 788 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 = 8 29 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) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3130.49 0 -3130.49 -4548.422 50 0 -3146.8288 0 -3146.8288 -7450.2649 Loop time of 0.291821 on 1 procs for 50 steps with 788 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3130.48996015 -3146.82591008 -3146.82875168 Force two-norm initial, final = 7.63294 0.155912 Force max component initial, final = 2.01344 0.0303249 Final line search alpha, max atom move = 1 0.0303249 Iterations, force evaluations = 50 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28551 | 0.28551 | 0.28551 | 0.0 | 97.84 Neigh | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 0.67 Comm | 0.0026844 | 0.0026844 | 0.0026844 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001674 | | | 0.57 Nlocal: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560 ave 5560 max 5560 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: 105872 ave 105872 max 105872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105872 Ave neighs/atom = 134.355 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3146.8288 0 -3146.8288 -7450.2649 9793.136 324 0 -3179.2791 0 -3179.2791 42438.009 8884.4198 Loop time of 1.25917 on 1 procs for 274 steps with 788 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 = -3146.82875168 -3179.2767862 -3179.2791438 Force two-norm initial, final = 83.6281 8.59743 Force max component initial, final = 74.0636 6.58288 Final line search alpha, max atom move = 0.000330913 0.00217836 Iterations, force evaluations = 274 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2025 | 1.2025 | 1.2025 | 0.0 | 95.50 Neigh | 0.011973 | 0.011973 | 0.011973 | 0.0 | 0.95 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03459 | | | 2.75 Nlocal: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5984 ave 5984 max 5984 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: 117492 ave 117492 max 117492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117492 Ave neighs/atom = 149.102 Neighbor list builds = 4 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 29 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3179.2791 0 -3179.2791 42438.009 Loop time of 1.19209e-06 on 1 procs for 0 steps with 788 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: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016 ave 6016 max 6016 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: 119216 ave 119216 max 119216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119216 Ave neighs/atom = 151.289 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) = 5.086 | 5.086 | 5.086 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 -3179.2791 -3179.2791 21.440259 103.4815 4.0043895 42438.009 42438.009 -983.90945 129069.49 -771.55396 2.1903708 398.86201 Loop time of 2.14577e-06 on 1 procs for 0 steps with 788 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 | | 2.146e-06 | | |100.00 Nlocal: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6016 ave 6016 max 6016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119216 ave 119216 max 119216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119216 Ave neighs/atom = 151.289 Neighbor list builds = 0 Dangerous builds = 0 788 -3179.27914379519 eV 2.19037081200808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26