Basically we’ve purchased a new workstation to run Gaussian 03 on.
I was wondering if anyone could help me with these questions?
a) The manual specifies to use Portland Fortran 7.0-7. Presumably any version 7 will work, but will the latest versions of Fortran be compatible?
b) Is there any gain in using the later versions performance wise? I notice that the pgroup website mentions the later versions ‘supporting Core i7’, does that mean that the new version has calls that allow programmers to take advantage of the new architecture or that any code will be optimised for it.
Our goal is really to get the best performance out of the new workstation so any other advice would be most welcome.
a) The manual specifies to use Portland Fortran 7.0-7. Presumably any version 7 will work, but will the latest versions of Fortran be compatible?
I believe because Gaussian embeds the PGI 7.0 runtime libraries in thier libraries, newer versions of PGI compilers are not compatible. Though, please check with Gaussian.
b) Is there any gain in using the later versions performance wise? I notice that the pgroup website mentions the later versions ‘supporting Core i7’, does that mean that the new version has calls that allow programmers to take advantage of the new architecture or that any code will be optimised for it.
While impovements will vary from code to code, it is likely that you would see improved performance with PGI 9.0. PGI 9.0 supports newer instruction sets available on a Core i7 and have added many performance enhancements since 7.0.