| 3:03:28 PM PST - Fri, Jan 18th 2013 |
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Hi Edo,
The "other executable" is 64-bit, but uses 32-bit integers by default. It is GULP (http://projects.ivec.org/gulp/).
GULP can be compiled with 64-bit integers, but this results in alot of errors on initiation at runtime, which I am going through at present. The inverse if you like of NWChem, which I am trying to take down to 32-bit integers.
At present NWChem presents this seemingly inoccuous error in the symmetry module at runtime, and though it compiles OK I'm confident it is due to changing from 64 to 32 bit integers as this is the only alteration I have made.
And yes, this is all being done on the Cray XE6. For the calculations we want to do, it's really the only suitable machine I have access to.
Should I presume there is no easy solution to the question I have posed given by the indirectness of your response?
All the best,
Andy
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