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 -57.1491 0) to (28.5727 57.1491 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15246 5.15246 3.65836 Created 490 atoms create_atoms CPU = 0.000291824 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15246 5.15246 3.65836 Created 490 atoms create_atoms CPU = 0.000159979 secs 490 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 32 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 4 atoms, new total = 976 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 32 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) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3860.3774 0 -3860.3774 12873.817 313 0 -3909.2054 0 -3909.2054 -8416.5588 Loop time of 2.82951 on 1 procs for 313 steps with 976 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3860.37740725 -3909.20172806 -3909.20540275 Force two-norm initial, final = 37.4987 0.180318 Force max component initial, final = 9.83793 0.015115 Final line search alpha, max atom move = 1 0.015115 Iterations, force evaluations = 313 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.776 | 2.776 | 2.776 | 0.0 | 98.11 Neigh | 0.012797 | 0.012797 | 0.012797 | 0.0 | 0.45 Comm | 0.026138 | 0.026138 | 0.026138 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01458 | | | 0.52 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7404 ave 7404 max 7404 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: 135464 ave 135464 max 135464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135464 Ave neighs/atom = 138.795 Neighbor list builds = 4 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 : 313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 313 0 -3909.2054 0 -3909.2054 -8416.5588 11947.546 365 0 -3925.091 0 -3925.091 -18724.08 12061.668 Loop time of 0.280006 on 1 procs for 52 steps with 976 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 = -3909.20540275 -3925.09030388 -3925.09104912 Force two-norm initial, final = 492.756 3.31203 Force max component initial, final = 410.037 2.156 Final line search alpha, max atom move = 0.000477342 0.00102915 Iterations, force evaluations = 52 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26556 | 0.26556 | 0.26556 | 0.0 | 94.84 Neigh | 0.003546 | 0.003546 | 0.003546 | 0.0 | 1.27 Comm | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008398 | | | 3.00 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 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: 136290 ave 136290 max 136290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136290 Ave neighs/atom = 139.641 Neighbor list builds = 1 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 = 8 32 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) = 5.145 | 5.145 | 5.145 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3925.091 0 -3925.091 -18724.08 Loop time of 9.53674e-07 on 1 procs for 0 steps with 976 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: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 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: 135988 ave 135988 max 135988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135988 Ave neighs/atom = 139.332 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) = 5.145 | 5.145 | 5.145 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 -3925.091 -3925.091 27.553759 114.29829 3.8298941 -18724.08 -18724.08 -238.39856 -55634.029 -299.81313 2.3278592 317.63027 Loop time of 2.14577e-06 on 1 procs for 0 steps with 976 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: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7459 ave 7459 max 7459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67994 ave 67994 max 67994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135988 ave 135988 max 135988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135988 Ave neighs/atom = 139.332 Neighbor list builds = 0 Dangerous builds = 0 976 -3925.09104912416 eV 2.32785920580124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26