| 10:45:12 AM PDT - Thu, Mar 14th 2013 |
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Thanks for the response Bert. I noticed that all of the nwchem-related subdirectories in my working directory were at size 8912, which looks like there's some kind of limit in place. I'm not sure where this limit is set, but the solution has been to change RESTART to START in my *.nw file.
This has solved the problem with MKL - BLAS only, but the problem with MKL - BLAS + ScaLAPACK remains. As for the 32 vs. 64 bit, issue, I've been careful to use the ILP versions of the libraries, using the MKL link line advisor to guide me. My understanding is that if you use ILP64, you don't need to worry about the "make 64 to 32" thing.
I was a little confused about USE_MPIF4: My code won't kompile without it, but it seems to be related to the use of 32-bit integers.
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