| 3:24:04 PM PDT - Wed, Jul 11th 2012 |
|
Hi Yudong,
One thing that changed relative to nwchem-6.0 is that some quantities (such as integrals) are stored. Normally these would be written to a file. However, on some platforms like BlueGene and the current generation of Cray machines we noticed that disk I/O is particularly slow. So, for those platforms a mechanism was created to write the data into memory rather than to file. It seems that you are hitting a problem with that mechanism. This might be an issue if you are building nwchem-6.0 with GA 5-1 in particular.
For this case my advice would be to try nwchem-6.1.1 where this issue has been ironed out.
Best wishes,
Huub
|