Energy -9.335250102291429 om_style atomic atom_modify map array sort 0 0 boundary p p p box tilt large region cell prism 0 3.52 0 3.52 0 3.52 0.0 0.0 0.0 units box create_box 2 cell Created triclinic box = (0 0 0) to (3.52 3.52 3.52) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid echo none Created 5 atoms Time spent = 0.000271082 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 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 = 1 1 1 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) = 3.244 | 3.244 | 3.244 Mbytes PotEng Pxx -9.3352501 1025057.9 Loop time of 2.14577e-06 on 1 procs for 0 steps with 5 atoms 139.8% CPU use with 1 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 | | 2.146e-06 | | |100.00 Nlocal: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 786 ave 786 max 786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532 Ave neighs/atom = 106.4 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00