| 5:56:32 PM PDT - Tue, Sep 11th 2012 |
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Hi Baris,
Your question is a slightly tricky one, mainly as I don't have an account there so I cannot actually test that what I say really works. However, I think we can take a first stab at this and see how we go.
Given that we know relatively little about the machine I would like to suggest using the build script. This script is still in an experimental stage and hence not widely advertised but it seems to work on a variety of platforms. The only thing we need be concerned with is the fact that you want to use the essl library. Assuming that you can load essl by providing the linker with the -lessl flag you should set the environment variable BLASOPT=-lessl (exactly how depends on whether you are using sh or bash or the (t)csh family of shells).
Next go into the nwchem-6.1.1 directory and run
./contrib/distro-tools/build_nwchem | tee build_nwchem.log
and see what happens. The output has a section entitled "Building NWChem" which provides details on what the script has detected on the machine. If everything works as it should the code should just compile. If not please post whatever the script said between "Building NWChem" and "configure GA", and any error messages. I can then scratch my head about why you got the results you got.
One comment: the script tries to guess all sorts of things. However, the script was also written in the knowledge that sitting in my office I cannot possibly guess every possible setup of ever machine on the planet. So in case you have some local knowledge of a given machine you can set appropriate environment variables that override anything the script might think (even if your settings cannot make any sense). This allows you to fully control what the script does, but it also often forces the script into a blind alley with no way out. So initially it is best to not set anything and let the script do its thing. If that approach is not successfull environment settings can be judiciously adjusted to help the script out. So far that approach has had more success than setting a lot of stuff up front.
I hope this helps, Huub
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