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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -35.3213 0) to (11.7728 35.3213 2.85532) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.46259 3.46259 2.85532 Created 103 atoms create_atoms CPU = 0.000170946 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.46259 3.46259 2.85532 Created 103 atoms create_atoms CPU = 4.00543e-05 secs 103 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 = 4 20 1 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 = 202 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 = 4 20 1 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) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -820.35882 0 -820.35882 7798.4939 33 0 -828.20886 0 -828.20886 -6484.5422 Loop time of 0.070087 on 1 procs for 33 steps with 202 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -820.358822991 -828.208348079 -828.2088599 Force two-norm initial, final = 22.1589 0.0698066 Force max component initial, final = 11.2204 0.014923 Final line search alpha, max atom move = 1 0.014923 Iterations, force evaluations = 33 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06836 | 0.06836 | 0.06836 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005057 | | | 0.72 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 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: 27276 ave 27276 max 27276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27276 Ave neighs/atom = 135.03 Neighbor list builds = 0 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -828.20886 0 -828.20886 -6484.5422 2374.6618 36 0 -828.23112 0 -828.23112 366.75143 2365.1595 Loop time of 0.00596714 on 1 procs for 3 steps with 202 atoms 167.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.2088599 -828.230509096 -828.231124182 Force two-norm initial, final = 15.6683 1.0158 Force max component initial, final = 12.545 0.9967 Final line search alpha, max atom move = 0.000437649 0.000436205 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0056286 | 0.0056286 | 0.0056286 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002379 | | | 3.99 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 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: 27438 ave 27438 max 27438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27438 Ave neighs/atom = 135.832 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 = 4 20 1 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) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -828.23112 0 -828.23112 366.75143 Loop time of 9.53674e-07 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 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: 27464 ave 27464 max 27464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27464 Ave neighs/atom = 135.96 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) = 4.555 | 4.555 | 4.555 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 -828.23112 -828.23112 11.743116 70.642542 2.851089 366.75143 366.75143 -114.07559 540.15932 674.17057 2.2876658 92.081342 Loop time of 1.90735e-06 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13732 ave 13732 max 13732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27464 ave 27464 max 27464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27464 Ave neighs/atom = 135.96 Neighbor list builds = 0 Dangerous builds = 0 202 -828.231124182437 eV 2.28766583635809 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26