| 3:24:14 PM PDT - Thu, Jul 28th 2011 |
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Hi all
I have recently attempted to install nwchem using openmpi and openib on our cluster on campus. All the QA tests for the modules I have installed seem to be OK.
Small molecules run fine (<20 atoms), but now I have moved onto some slightly larger metal-organic molcules (~60 molecules) and the program appears to hang while determining the best guess for the first dft scf iteration. It takes more than an hour to complete the guess using 6-31g*, even when I am importing vectors from a previous 3-21g calculation. Once it makes a first guess the DIIS scf iterations go fairly quickly.
I am not sure if I am doing something wrong or not, but I feel that it should not hang here while using 24 processors.
Any help you could provide would be greatly appreciated!
More info below:
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