| 12:14:13 PM PDT - Tue, Jul 10th 2012 |
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Hi John,
Sorry about the delay. First of all let me fill you in on the compilers I am using. I have a used a variety of GNU compilers ranging from the older versions 4.1.2 on my Redhat desktop system and the combination of gcc 4.2.1 with gfortran 4.6.0 on a Macintosh. In both cases I could generate a working executable.
As for the environment settings in your original posting most of them seem alright. One that worries me is
export FC=gcc-fortran
The issue here is that NWChem's configuration mechanism will try and guess what compiler flags to use based on the compiler name. NWChem will recognize "gfortran" but has no idea what "gcc-fortran" is. Hence it is likely to wrongly guess which compiler flags to use.
Another one that worries my is your NWCHEM_TOP. Our build procedure insists that the release number is present in the directory name. So the directory would have to be something like nwchem-6.1.1 or nwchem-6.1.1-john. The directory name /usr/local/nwchem would usually cause the build to fail. However, getting as far as you have you might already have addressed that.
However, I will have a closer look at your issue. The reason being that your compilation does not fail in compiling actual NWChem code. Instead the compilation fails well before that in the Global Array configuration phase. It is not immediately obvious to me why that happens.
These are just my initial two cents. I will try and establish where the particular configuration failure comes from.
Best wishes, Huub
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