I do not believe this has anything to do with array sizes. Could you send the inptu deck and PDB to bert.dejong@pnnl.gov and we'll take a look at it.
Bert
Quote:Bmaiti Jan 25th 5:56 pmDear Nwchem Users,
I am getting problem after resid 999. The problem is that “missing atom in residue 1000”. But pdb file I checked everything is fine. I wounder to know if nwchem code is restricted for resid 999 and do I need to recompile for more than 999 residue. Also if any limitation for atom numbers. If I recompile where do I need to increase the array size for resid and atom numbers inside the source code ( basically file name and variable name in the source core). I am posting message but I am not getting any reply. Could you please give me, it will be great help for me.
Have a nice day,
Thanks,
Maiti |