Re: [AMBER] Compilation of Amber on Cray

From: Suman Chakrabarty <>
Date: Mon, 30 Sep 2019 16:35:40 +0530

On Sun, Sep 29, 2019 at 5:52 PM David Case <> wrote:

> On Sun, Sep 29, 2019, Suman Chakrabarty wrote:
> >2. I load the "PrgEnv-gnu" and use "./configure -crayxt5 gnu" (-crayxt5
> >option is used to set the Cray environment variables: CC=cc, CXX=CC, and
> >FC=ftn directly).
> I sounds like you don't want the "-crayxt5" option if you have enabled
> and environment that uses GNU compilers. Have you tried that?
> >I am lost at this point and cannot convince the Amber configure script to
> >use GNU compilers. The compilation should just work as long as the CC=cc,
> >CXX=CC, and FC=ftn environment variables are correctly set and they seem
> to
> >work fine. Where do I turn off this "special" checking for Cray systems?
> Try hand-editing the config.h file that the configure script makes, and
> changing CC,CXX,FC variables there.

I tried just "./configure gnu", but still the cpptraj configuration fails
with the message: "Error: gnu compilers specified but need cray based on

I did not find the appropriate config.h file. Would it be generated even if
the configure script fails? If yes, what would be the path of this file? I
searched for config.h file post-configure-failure, and I see only the
following files, but could not figure out which one needs to be edited.

sc1.SNB-XC50-login1:/lustrefs0/sc/sc1/soft/amber18> find ./ -iname config.h










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Received on Mon Sep 30 2019 - 04:30:02 PDT
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