Energy -9635.375394827766 Energy -9635.375394827766 Energy -9635.375394827766 Energy -9635.375394827766 Energy -9635.375394827766 Energy -9635.375394827766 Energy -9635.375394827766 Energy -9635.375394827766 by 2 MPI processor grid echo none Created 4001 atoms Time spent = 0.000512838 secs 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 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settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type 1 settings made for type pair_style eam/alloy pair_coeff * * NiAlH_jea.eam.alloy Al H Reading potential file NiAlH_jea.eam.alloy with DATE: 2007-11-30 mass 1 58.693399984901461152730917092413 mass 2 1.007999999740697871786210271239 variable pxx equal pxx variable pyy equal pyy variable pzz equal pzz variable pxy equal pxy variable pxz equal pxz variable pyz equal pyz thermo_style custom pe pxx variable fx atom fx variable fy atom fy variable fz atom fz variable pe equal pe neigh_modify delay 0 every 1 check yes echo none run 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 3.352 | 3.352 | 3.352 Mbytes PotEng Pxx -9635.3754 747361.47 Loop time of 4.82798e-06 on 8 procs for 0 steps with 4001 atoms 46.6% CPU use with 8 MPI tasks x no 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 | | 4.828e-06 | | |100.00 Nlocal: 500.125 ave 501 max 500 min Histogram: 7 0 0 0 0 0 0 0 0 1 Nghost: 2930.88 ave 2931 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 7 Neighs: 44020.5 ave 44100 max 44003 min Histogram: 6 0 1 0 0 0 0 0 0 1 Total # of neighbors = 352164 Ave neighs/atom = 88.019 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00