4:15:44 PM PDT - Fri, Mar 15th 2013 |
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Quote:11bolts Mar 15th 9:25 amThanks Edo, it's working now. It turns out I didn't have the Texasmem2 patch. I had Giaxyz and another patch called DStebz3. I started with a fresh download, applied only the patches you suggested, and modified my build script to use your MKL variable lines.
I also removed the fortran optimization line, although I note that in my previous compilation attempts, the presence of the optimization flags didn't affect the problem. In fact, I got these flags from the Intel Cluster Ready guide to building NWChem.
Thanks again for your help.
Thanks for the feedback.
By the way, the guide you mention was redacted in 2010, a) well before Intel 2013 go released and b) I am not quite sure if those compiler options were ever validated by a rigorous QA testing process.
Thanks for reminding me of the dstebz3 patch that I forgot to mention in the earlier posting.
To summarize, the patches needed for NWChem 6.1.1 to work nicely with Intel Fortran Composer XE 2013 are
http://nwchemgit.github.io/images/Dstebz3.patch.gz
http://nwchemgit.github.io/images/Texasmem2.patch.gz
http://nwchemgit.github.io/images/Giaxyz.patch.gz
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