G98 QCISD/MP4 calculations
- From: pfaendtner-.at.-northwestern.edu
- Subject: G98 QCISD/MP4 calculations
- Date: Fri, 21 Nov 2003 14:40:47 CST
I am trying to do several G3//B3LYP calculations with G98. I am using a
Rocks cluster. All calculations are using 1 node only and 12, 2GB
readwrite files on that node.
The molecules are alkylbenzene radicals.
On many of the calculations, probably half or greater, the system is
crashing with this message at the end of the logfile:
Error termination in NtrErr:
NtrErr called from FIOCnC.
The crashes are almost always during QCISD or MP4 calculations.
I ensured I am not running out of hard-disk space so that is not the
issue. I thought the issue might have been writing files if two of my
jobs are launching on the same node but using different processors. I
think this is not the case based on some trials I have done. I can t
pinpoint the crashes to an individual node either. The crashes are
These are my command lines for the calculations, does anyone know if I
can modify them in any way that might stop the crashing?
#MP4/6-31G(2df,p) geom=allcheck guess=read
#QCISD(T,E4T)/6-31G(d) geom=allcheck guess=read
any thoughts are most appreciated!