AMBER Archive (2008)

Subject: RE: AMBER: Amber compilation with ifort

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Feb 06 2008 - 16:06:20 CST

Hi Andrey,
 
I'm not sure that the -gnucompat option will work / is required with the
Intel compiler. Here is what I do with Amber 9 on x86_64.
 
1) source ifortvars.sh
2) serial:
    i) ./configure -static -nopar ifort_x86_64
    ii) make clean
    iii) make
 
3) parallel:
    i) Build mpich2 with ifort for static linking
    ii) make clean
    iii) ./configure -static -mpich2 ifort_x86_64
    iv) make parallel
 
Don't forget the "make clean" - seeing an error relating to gfortran
suggests to me that you weren't starting with a clean source tree.
 
All the best
Ross
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From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Andrey Semichaevsky
Sent: Wednesday, February 06, 2008 13:23
To: amber_at_scripps.edu
Subject: AMBER: Amber compilation with ifort

Hello, Amber users,

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

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

Could you please suggest a solution to this problem, i.e., how the Amber
code should be compiled with ifort - the suggestions in Amber manual did not
help me to compile it. Thanks.

Andrey Semichaevsky,
Materials Science and Engineering,
North Carolina State University

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