AMBER Archive (2004)

Subject: Re: AMBER: parallel installation problem

From: Oliver Hucke (ohucke_at_u.washington.edu)
Date: Mon May 24 2004 - 18:57:01 CDT

Dear Viktor,

thanks very much for your reply and for testing the mpich configuration
under "my" conditions! Finally the installation worked.
I used information from various sources - obviously combining them not
in a very smart way. Actually the description at
http://amber.scripps.edu/cluster_info/index.html#compile_a8
that you pointed me at again, turned out to be most usefull!

Best regards,
Oliver

Viktor Hornak wrote:
> Dear Oliver,
>
> I cannot reproduce your problem. I compiled mpich-1.2.5.2 on Fedora Core
> 1 with Intel compilers (version 8.0 build 20031016Z) without problems.
> Here is a snippet of mpich ./configure output:
> ...
> checking that Fortran programs can link with needed C functions... yes
> checking that C++ programs can link with needed C functions... yes
> ...
> checking whether the Fortran 77 compiler (ifort ) works... yes
> checking whether the Fortran 77 compiler (ifort ) is a
> cross-compiler... no
> checking whether we are using GNU Fortran 77... no
> checking for f95... no
> checking for f90... no
> checking for xlf90... no
> checking for pgf90... no
> checking for efc... no
> configure: warning: no acceptable Fortran 90 compiler found in $PATH
> (this last warning is probably just saying that no fortran compiler with
> names f95, f90, xlf90, etc was found - because Intel compiler is called
> ifort)
> ...
>
> Parallel sander compiled ok too (all sander tests passed).
> Are you sure you set your environmental variables for Intel compilers
> and mpich and amber correclty (I know you said you did but still...)?
> Have a look at:
> http://amber.scripps.edu/cluster_info/index.html#compile_a8
> for step by step compilation description (carry out steps 1, 2, 3, and 3b).
> In particular do "export CC=icc" and "export FC=ifort" before you run
> ./configure ... for mpich (step 2).
>
> Cheers,
> -Viktor
>
> Oliver Hucke wrote:
>
>> Dear Amber users/developers,
>>
>> a few days ago I posted a message about my problems with the
>> installation of parallel amber8 on a linux cluster (Fedora 1.0). I am
>> still struggling.
>> I am using the most recent versions of the intel compilers icc and
>> ifort. I successfully compiled amber8 serial with ifort.
>>
>> My problem is that the installation of the fortran part of mpich does
>> not work:
>> Execution of the configure script for mpich (1.2.5.2) leads to the
>> messages:
>>
>> ...
>> checking that Fortran programs can link with needed C functions... no
>> Warning: Fortran programs cannot be linked with the C libraries
>> Fortran support being turned off
>> ...
>>
>> The environment variables for the c- and fortran compilers are set and
>> recognized by the configure script.
>>
>> What might cause the problem with the linking of fortran programs with
>> the C libraries during mpich installation?
>>
>> Any input is very much appreciated!
>>
>> Thanks,
>> Oliver
>>
>
>
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-- 
_______________________________________________________________

Oliver Hucke, Dr.
                               Health Sciences Building - K418C
University of Washington      1959 NE Pacific St.
Dept. of Biochemistry         phone: (206) 685 7046
Box 357742                    fax  : (206) 685 7002
Seattle, WA 98195-7742        email: ohucke_at_u.washington.edu
_______________________________________________________________

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