[Octopus-users] octopus in serial libxc

David Strubbe dstrubbe at berkeley.edu
Fri Nov 11 00:00:13 WET 2011


Kopinjol,

Please try using my instructions exactly (although you may substitute PGI
11.7 since 10.8 has been removed), including for libxc also, without your
modification of the configure script. If you have a problem, write back
with your configure line for libxc, as well as what it says in config.log
for Octopus. The config.log is crucial, without that we cannot figure out
what any problem is.

David

On Thu, Nov 10, 2011 at 2:37 PM, Kopinjol Baishya <kopinjol at gmail.com>wrote:

> Hi,
>
> I did use your instructions except i used pgi/11.7.0 instead of pgi/10.8.0
> . I tried  to link the libxc from my own compilation. Here is the configure
> command :
>
> "./configure --prefix=/scratch/scratchdirs/kopinjol/octopus400.1 CC=cc
> FC=ftn FCFLAGS=-O1 GSL_CONFIG=/usr/common/usg/gsl/1.14/gsl-config
> --enable-newuoa --with-external_zoltan=     -L/opt/cray/trilinos/
> 10.6.2.0/PGI/lib -lzoltan
> -L/usr/common/acts/PARMETIS/3.1.1//craypgi-xe6_g -lparmetis -lmetis
> -I/usr/common/acts/PARMETIS/3.1.1/ CPPFLAGS_ZOLTAN=-I/opt/cray/t
> rilinos/10.6.2.0/PGI/include--with-libxc-prefix=/scratch/scratchdirs/kopinjol/octopus400.1/libxc/libxc110"
>
> When everything else had failed I put the include directory path diercly
> in the configure script. Here are the lines that i had changed:
>
>
>  case $with_libxc_include in
> 12929 #  "") ;;
> 12930 #=========> kopinjol mod
> 12931    "")
> 12932       #with_libxc_include="/usr/common/usg/libxc/1.0/include";
> 12933
> with_libxc_include="/scratch/scratchdirs/kopinjol/octopus400.1/libxc/libxc110/include";
> 12934       echo $ax_cv_f90_modflag;
> 12935       #FCFLAGS_LIBXC="$ax_cv_f90_modflag$with_libxc_include" ;;
> 12936       #FCFLAGS_LIBXC=$ax_cv_f90_modflag$with_libxc_include ;;
> 12937       FCFLAGS_LIBXC="-I"$with_libxc_include ;;
> 12938     *);;
> 12939 #=========> kopinjol mod
> 12940 #  *) ;; #FCFLAGS_LIBXC="$ax_cv_f90_modflag$with_libxc_include" ;;
> 12941 esac
>
>
> Even this gave me the same error. I would really appreciate any
> suggestions.
>
> Thanks,
> kopinjol
>
>
> On Thu, Nov 10, 2011 at 3:59 PM, David Strubbe <dstrubbe at berkeley.edu>wrote:
>
>> Kopinjol,
>>
>> Hopper has libxc 1.0 as the module since it was built for use in ABINIT.
>> Octopus 4.0 needs libxc 1.1. The configure info you put doesn't give very
>> much information. If you have trouble, you should (1) include your actual
>> configure line for us, and (2) take a look at config.log which will tell
>> you what the error was, rather than just that there was one.
>>
>> Anyway, I suggest you just use the complete instructions I wrote on the
>> Octopus wiki for compiling on Hopper.
>> http://www.tddft.org/programs/octopus/wiki/index.php/Manual:Specific_architectures
>>
>> On Thu, Nov 10, 2011 at 1:46 PM, Kopinjol Baishya <kopinjol at gmail.com>wrote:
>>
>>> Hello,
>>>
>>> I have been trying to compile a serial version of octopus on hopper. But
>>> somehow i am unable to link to the libxc library. I was using the builtin
>>> libxc module on hopper. But it gave me an error. So I tried to compile it
>>> by first compiling the libxc on the same dir and then linking it with
>>> "--with-libxc-prefix" and "with-libxc-include". Does anyone else has also
>>> run into similar problems? I would really appreciate some direction as to
>>> what maybe going wrong.
>>>
>>> This is a typical error message i get when running configure:
>>>
>>> checking for libxc... no
>>> (-I/scratch/scratchdirs/kopinjol/octopus400.1/libxc/libxc110/include
>>> -L/scratch/scratchdirs/kopinjol/octopus400.1/libxc/libxc110/lib -lxc)
>>> configure: error: Could not find required libxc library.
>>>
>>> Thanks,
>>> kopinjol
>>>
>>> _______________________________________________
>>> Octopus-users mailing list
>>> Octopus-users at tddft.org
>>> http://www.tddft.org/mailman/listinfo/octopus-users
>>>
>>>
>>
>
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