Compiling GAMESS on Windows with PGI 10.1

Accelerated Computing HPC Compilers Legacy PGI Compilers
1

I’m curious if anyone has been successful in compiling GAMESS with the latest PGI compilers on any Windows platform (XP, Vista, 7) (32 or 64 bit)?

And if not then I’m curious what obstacles lie in the way of a successful compilation.

I’ve looked at Resources > Tips & Techniques > GAMESS but have only seen LINUX tips up to PGI 6.0 (will there be one for version 10.1?).

2

Hi ssgamess,

I’ve built GAMESS on Windows from source found in CPU2006 as well as a serial version (i.e. no DDI) where I used the post processed source code from a Linux install and made my own makefile to build it. About five years ago I tried to build on Windows using the GAMESS build process, but failed. I don’t remember the details except that I had problems getting DDI to work properly. Granted, I’ve gotten better at porting code to Windows since then (See: Account Login | PGI). I’ll put it on my “to-do” list to look at it again. I’m fairly busy right now so it might not be for a while.

One problem is that the GAMESS folks seem to be disinterested in Windows so even if I do find a clean solution I’m not sure they would adopt the changes. In other words, any solution I create may not be valid for future releases.

I’ll also poke some people to get more of our T&T pages up to date.

  • Mat
3

Hey Mat,

Thanks for your response. I’m a graduate student in the Mark S. Gordon Research Group at Iowa State University/Ames Laboratory (we develop/maintain the GAMESS source code). I’m currently in charge of the WinGAMESS binary compiled under the CYGWIN environment. We are very interested in producing and providing a native Windows binary of GAMESS (avoiding the need to compile under CYGWIN). The changes needed to produce a ‘clean solution’ would be adopted provided they do not interfere with the portability of GAMESS.

  • Sarom
4

Hi Sarom,

Excellent. It would be great to work with you on porting GAMESS to Windows. I’ll send you an email and we can coordinate.

You may not be able to get completely away from Cygwin since I believe the GAMESS build needs some UNIX utilities like ‘sed’. But in this case the user would only need to build GAMESS within Cygwin since PGI produces native Windows binaries.

  • Mat
5

I am happy to announce that we are looking for beta testers for our native Windows binary of the GAMESS quantum chemistry code.

We have 32-bit and 64-bit unified Windows binaries built with the PGI compilers.

Please send me an email if you are interested.

http://ssok1.public.iastate.edu/x.homepage.html

The ability to build GAMESS with the PGI compilers on Windows will soon find its way into the public GAMESS distribution once we have completed performance analysis.

A big thanks to MAT for his invaluable support of this effort.