Hello everyone,
I am trying to run a cluster calculation with a set of point charges (>10,000 PCs). I am specifying the PCs directly in the geometry section (input file will be pasted as a reply to the thread).
1. The first error I received complained I was using >3000 atoms, exceeding nw_max_atom. I proceeded to increase nw_max_atom in the src code to 11,000 and recompile
2. the next error I received, after increasing the limit, was that there were too many bonds found (8*nw_max_atom=88000) and the word "autoz" was printed
3. I added the lines to may input file: nocenter noautoz according to another thread that had been posted in this forum by someone with similar problems
The new error is now:
------------------------------------------------------------------------
rtdb_cput: abuf is too small, need=20495
geom_rtdb_store: write to rtdb failedgeometry -> geometry
geom_rtdb_store: open geometies: 1
1 geom_rtdb_store: "geometry" -> "geometry"
geom_rtdb_store: geometries in last accessed data base: 1
geometry
geom_input: geom_rtdb_store failed 0
------------------------------------------------------------------------
I know that in response to the other thread posted in this forum, niri suggested loading the bqs in a separate file. However, I haven't found further details on how this can be done.
Any help would be greatly appreciated!
Regards,
Dalal
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