[ase-users] ase-users Digest, Vol 56, Issue 5

[Sungsik Kim]

Hello, Fabio. Thanks

I checked the version of gfortran by gfortran -v.

The version installed is gcc version 4.7.2.

It there any way to install dacapo on gcc version 4.7.2 ?

I try to downgrade gcc version to 4.2.1 on Ubuntu 12.10.

It does not work to me on my computer.

Thanks again

2013/2/6 <ase-users-request at listserv.fysik.dtu.dk>

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>    1. Re: ase-users Digest, Vol 56, Issue 4 (fabio.lima)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Tue, 05 Feb 2013 16:43:43 -0400
> From: "fabio.lima" <fabio.lima at ufms.br>
> Subject: Re: [ase-users] ase-users Digest, Vol 56, Issue 4
> To: <ase-users at listserv.fysik.dtu.dk>
> Message-ID: <982ada732b4eb59fc103c94d0230c95b at ufms.br>
> Content-Type: text/plain; charset="utf-8"
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>
>
> Hello
>
> Maybe is the build versions of gfortran, see which version
> of the compilation gfotran-v is good gfortran < 4.6
>
> Cheers
>
> Fabio
>
> Em
> 05.02.2013 07:00, ase-users-request at listserv.fysik.dtu.dk escreveu:
>
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> > 1.
> Installation of ASE-DACAPO On Ubuntu 12.10 (Sungsik Kim)
> >
> >
> ----------------------------------------------------------------------
> >
>
> > Message: 1
> > Date: Mon, 4 Feb 2013 05:53:13 -0800
> > From: Sungsik Kim
> <sungsik312 at gmail.com>
> > Subject: [ase-users] Installation of ASE-DACAPO
> On Ubuntu 12.10
> > To: ase-users at listserv.fysik.dtu.dk
> > Message-ID:
> >
> <CAKEEm2gYGZzV7wP32ByCvR=vfr15S6iCx1hze5N9JdBOW60+pw at mail.gmail.com>
> >
> Content-Type: text/plain; charset="iso-8859-1"
> >
> > Hello,
> >
> > This is
> Sungsik Kim.
> >
> > I am installing dacapo on Ubuntu 12.10.
> >
> > I am a
> newer to Ubuntu.
> >
> > I got an error in "make
> gfortran_fsecond_underscore"
> >
> > Here is my error below.
> >
> >
>
> ########################################################################################################
> >
> gen_hamiltonian_matrix.o: In function `gen_hamiltonian_matrix__':
> >
> gen_hamiltonian_matrix.F:(.text+0x40d): undefined reference to
> `nf_open__'
> > gen_hamiltonian_matrix.F:(.text+0x67a): undefined
> reference to `nf_close__'
> > collect2: error: ld returned 1 exit status
> >
> make[2]: *** [dacapo.run] Error 1
> > make[2]: Leaving directory
> >
> `/home/sungsik/dacapo/src/gfortran_fsecond_underscore_serial'
> > make[1]:
> *** [serial] Error 2
> > make[1]: Leaving directory
> `/home/sungsik/dacapo/src'
> > make: *** [gfortran_fsecond_underscore]
> Error 2
> >
>
> #######################################################################################################
> >
>
> > Here is my procedure to install dacapo.
> >
> > sudo apt-get install
> liblapack-dev
> > sudo apt-get install libnetcdf-dev
> > sudo apt-get
> install netcdf-bin
> > sudo apt-get install fftw-dev
> > sudo apt-get
> install subversion
> > sudo apt-get install gfortran
> > sudo apt-get
> install python-scientific
> > sudo apt-get install grace
> > sudo apt-get
> install rasmol
> > sudo apt-get install gnuplot
> > sudo apt-get install
> python-pexpect
> > sudo apt-get install python-vtk
> > sudo apt-get install
> python-matplotlib
> > sudo apt-get install python-gnuplot
> >
> > svn
> checkout https://svn.fysik.dtu.dk/projects/ase/trunk [2] ase
> > sudo
> apt-get install python-ase
> > svn co
> https://svn.fysik.dtu.dk/projects/dacapo/trunk [3] dacapo
> >
> > cd
> >
> mkdir psp
> > cp -pr dacapo/psp/*/*/*.pseudo psp
> >
> > export
> NETCDF="/usr/lib"
> > export DACAPOPATH="/home/psp"
> > export
> BLASLAPACK="-L/usr/lib -lnetcdff -lnetcdf -L/usr/lib -lblas -llapack
> >
> -L/usr/lib -lblas -llapack -lgfortran"
> > export FFTW="/usr/lib"
> >
> > cd
> ~/dacapo/src
> > make gfortran_fsecond_underscore
> >
> > export
> VTK_TK_WIDGET_PATH=/usr/lib
> > export
> PYTHONPATH=${HOME}/dacapo/Python:${HOME}/ase
> > export
> >
>
> PATH=${HOME}/bin:${HOME}/ase/ase/tools:${HOME}/dacapo/Python/Dacapo/Tools:${PATH}
> >
> export
> >
>
> DACAPOEXE_SERIAL=${HOME}/dacapo/src/gfortran_fsecond_underscore_serial/dacapo.run
> >
>
> > I cannot figure out what is wrong with my procedure.
> >
> > Thank you
> for taking your time.
> >
> > Sincerely
> >
> > Sungsik
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> ****************************************
>
> --
>
> F?bio de Lima
> Chemistry
> Department - UFMS
> Phone: 55 (67) 3345-3596
> Cellular: 55 (67) 9639-1338
>
>
>
> Links:
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> [1]
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