Re: [AMBER] Question about running AMBER on a mac

From: Ben Roberts <roberts.qtp.ufl.edu>
Date: Tue, 4 May 2010 09:31:40 -0400

Hi Emily,

On 4/5/2010, at 9:18 a.m., Emily Curtis wrote:

> Hi. I am trying to install ambertools on a mac. I installed MacPorts and I
> have the intel version of the ifort compiler to compile fortran. Do I still
> need to install gfortran?

If you intend to build AmberTools using the GNU compilers, you will indeed need gfortran. If you would rather use the Intel compilers, not necessarily.

>
> *When I try to run "./compile gnu" I get the following error messages:*
> <snip>

Yes, this is expected if gfortran is missing.

> *If I try to run using "./configure intel" I get the following error
> messages:*
>
> Emily-Curtis-MacBook-Pro:src emily$ ./configure intel
> Your AMBERHOME environment variable should be set to
> /Users/emily/amber11/amber11
>
> ./configure: line 571: [: : integer expression expected
> ./configure: line 600: [: : integer expression expected

This corresponds to the variable icc_version not being set, presumably because icc can't be found.

Perhaps your environment is not set up properly. You may need to run commands like the following in your ~/.bash_profile, or on your command-line:

. /opt/intel/Compiler/11.1/088/bin/iccvars.sh intel64
. /opt/intel/Compiler/11.1/088/bin/ifortvars.sh intel64

where the directory may need to be changed, and if you're on a non-64-bit machine that will need to change too. iccvars.sh and ifortvars.sh should tell you what you need to know about their arguments.

I hope that helps.

Cheers,
Ben
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Received on Tue May 04 2010 - 07:00:04 PDT
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