AMBER Archive (2008)

Subject: Re: AMBER: Amber compilation with ifort

From: David A. Case (case_at_scripps.edu)
Date: Wed Feb 06 2008 - 15:47:20 CST

On Wed, Feb 06, 2008, Andrey Semichaevsky wrote:
>
> I am compiling Amber 9 with IFort compiler for x86, 64 bit architecture, on a Dell Precision 690 under Red Hat Linux Enterprise WS 4.
>
> The following steps were successfully executed:
> 1) sh /ifortvars.sh was run in order to create the environment variables;
> 2) Amber
> cd /usr/local/amber/src
> ./configure -gnucompat -nopar ifort

there is no reason to use -gnucompat, but that is probably not your problem.

>
> The problem appeared when I tried to compile and make the code with IFort:
>
> cd /usr/local/amber9/src
> make serial
>
> Multiple errors are reported by the compiler, with the last lines:
>
> undefined reference to _gfortran_stop_numeric
> make[1]: [new2oldparm] Error 1

Failures to compile new2oldparm are almost always symptoms of a failure to
correctly install the compiler. Have you checked that you can compile simple
fortran programs with your version of ifort? The fact that the error message
refers to "gfortran" suggests that some configuration is not correct, but
I don't recognize this symptom (maybe someone else on the list has seen it).

Googling the error message (always a good idea!) suggests a connection to
BLAS. Do you have either the MKL_HOME or GOTO environment variables set?

Also, looking at the entire log of the make (rather than just reporting the
final error) is also highly recommended. Finding the *first* thing that goes
wrong is very often the clue to finding the fix.

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu