Seeking advice on building 6.0 on Cray XE (CLE 3.1)

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Orleans704 Member
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1:49:19 PM - Sat, May 28th 2011	Quote
Does anyone have experience building 6.0 on Cray XE (CLE 3.1)? The install doc contains info on the older XT platform with portals. Thanks, Chris

Bert NWChemDeveloper, bureaucrat, sysop
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12:06:38 AM - Thu, Jun 2nd 2011

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Chris,

NWChem 6.0 is not supported on the Cray Gemini interconnect. However, if you download the latest development version you should be able to compile on such a machine. You will need to:

1. Download development version
2. One the Cray "module load onesided"
3. Use the Cray ftn and cc compilers
4. Set ARMCI_NETWORK GEMINI
5. You may have to set GEMINI_INCLUDE="-I/opt/cray/onesided/default/include -I/opt/cray/gni-headers/default/include"

Let us know how it goes.

Bert

Quote:Orleans704 May 28th 1:49 pm

Does anyone have experience building 6.0 on Cray XE (CLE 3.1)? The install doc contains info on the older XT platform with portals.

Thanks,
Chris

Forum >> NWChem's corner >> Compiling NWChem