[ase-users] ase-users Digest, Vol 56, Issue 4

[fabio.lima]

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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> Today's Topics:
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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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> End of
ase-users Digest, Vol 56, Issue 4
>
****************************************

-- 

Fábio de Lima
Chemistry
Department - UFMS
Phone: 55 (67) 3345-3596
Cellular: 55 (67) 9639-1338



Links:
------
[1]
https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
[2]
https://svn.fysik.dtu.dk/projects/ase/trunk
[3]
https://svn.fysik.dtu.dk/projects/dacapo/trunk
[4]
http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20130204/5ada1cb6/attachment-0001.html
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