[gmx-users] compiling gromacs-3.3.1 on itanium2 with icc and ifort

Mark Abraham mark.abraham at anu.edu.au
Wed Dec 5 02:17:05 CET 2007


> I had trouble compiling gromacs-3.3.1 parallel (but not serial) on
> itanium2 until I found the following post:
>
> http://www.gromacs.org/pipermail/gmx-users/2004-February/009171.html
>
> And that solution was good... I now have a functional executable.
>
> To clarify, the solution was to do this:
> export CFLAGS="-nocpprt"
> before compiling gromacs.
> Note also that I use a compilation script and when I put this in my
> compilation script it did not have any effect. I had to do it from the
> command line before running the script for it to work.

Well that might depend on your shell.

An alternative for your script is "./configure --whatever CFLAGS=-nocpprt"

> I posted this for 2 reasons:
> 1) to clarify the solution for those who will compile in the future.
> 2) to suggest that this gets incorporated into the ./configure script
> for the future.
>
> $ cc --version
> icc (ICC) 9.1 20061105
> Copyright (C) 1985-2006 Intel Corporation.  All rights reserved.
>
> $ f77 --version
> ifort (IFORT) 9.1 20061105
> Copyright (C) 1985-2006 Intel Corporation.  All rights reserved.
>
> Chris.

Mark




More information about the gromacs.org_gmx-users mailing list