[Pw_forum] Regarding the installation problem in running configure.

Tushar Gupta tushar108gupta at gmail.com
Fri Feb 12 05:53:04 CET 2016 

hi surender,

on running the configure command it shows the following error:

[vipin at localhost fftw-3.3.4]$ ./configure --prefix="/home/vipin/fftw"
--enable-shared --enable-threads --enable-openmp F77=gfortran CC=gcc
FFLAGS=-O3 CFLAGS=-O3
-bash: ./configure: Permission denied
[vipin at localhost fftw-3.3.4]$ ./configure
-bash: ./configure: Permission denied


can u please help.


Regards

*Tushar  Gupta.*

On Fri, Feb 12, 2016 at 1:12 AM, Surender <surender_kumar at iitb.ac.in> wrote:

> Hi,
> You are right "fftw3.f" doesn't have to be in FFTXLib folder because QE
> doesn't provide it. And I think, you have already downloaded the
> fftw-3.3.4 package. Now you can try to compile it, follow these steps one
> by one
> (1) Go to fftw-3.3.4 folder
> (2) Let's say, you want to install the libraries in "/home/vipin/fftw"
> using GCC compilers, then run (its a single command)
>
> ./configure --prefix="/home/vipin/fftw" --enable-shared --enable-threads
> --enable-openmp F77=gfortran CC=gcc FFLAGS=-O3 CFLAGS=-O3
>
> (3) If above step finishes with out error then run these two commands
>
> make all
> make install
>
> (4) If everything goes fine you will have your "fftw3.f" file in
> "/home/vipin/fftw/include" folder. You will also have to update the
> LD_LIBRARY_PATH. Add the following line into your bashrc (a hidden file in
> your home folder, it can be listed using "ls -a" command)
>
> export LD_LIBRARY_PATH="/home/vipin/fftw":${LD_LIBRARY_PATH}
>
> And run the following command
>
> . ~/.bashrc
>
> (5) Now go to your QE directory and follow the steps outlined in my last
> email.
>
> Surender
>
> > hi surender,
> > actually FFTXLib is already there below I have list all the tools of my
> > espresso library but it does not have that file fftw3.f what should I do
> > now?
> >
> >
> > inspiron at DELL ~
> > $ ssh vipin at 10.111.102.145
> > vipin at 10.111.102.145's password:
> > Last login: Thu Feb 11 18:48:39 2016 from 10.111.102.54
> > [vipin at localhost ~]$ ls
> > Desktop  DFTBP  fftw-3.3.4  Quantum_Espresso
> > [vipin at localhost ~]$ cd Quantum_Espresso/
> > [vipin at localhost Quantum_Espresso]$ ls
> > espresso-5.3.0  espresso-5.3.0.tar.gz
> > [vipin at localhost Quantum_Espresso]$ cd espresso-5.3.0
> > [vipin at localhost espresso-5.3.0]$ ls
> > archive    COUPLE     environment_variables  include   make.sys  PW
> > bin        CPV        FFTXlib                install   Modules   README
> > clib       dev-tools  flib                   License   PP
> > configure  Doc        foo                    Makefile  pseudo
> > [vipin at localhost espresso-5.3.0]$
> >
> >
> > *Tushar  Gupta.*
> >
> > On Thu, Feb 11, 2016 at 10:02 PM, Surender <surender_kumar at iitb.ac.in>
> > wrote:
> >
> >> Hi,
> >> I will suggest you to first ask the system administrator whether he had
> >> already installed the FFTW library somewhere? If he hadn't then you can
> >> ask him to do the same or you can install it in your home directory (I
> >> can
> >> help with the installation).
> >>
> >> Surender
> >>
> >> > Thank you so much surender but as I runned the locate fftw.f command
> >> it
> >> > showed the following response. it is not able to find the concerned
> >> > directory.
> >> >
> >> > [vipin at localhost espresso-5.3.0]$ locate fftw3.f
> >> > warning: locate: could not open database: /var/lib/slocate/slocate.db:
> >> No
> >> > such file or directory
> >> > warning: You need to run the 'updatedb' command (as root) to create
> >> the
> >> > database.
> >> > Please have a look at /etc/updatedb.conf to enable the daily cron job.
> >> >
> >> > Regards:
> >> > Tushar
> >> >
> >> >
> >> > *Tushar  Gupta.*
> >> >
> >> > On Thu, Feb 11, 2016 at 3:47 PM, Surender <surender_kumar at iitb.ac.in>
> >> > wrote:
> >> >
> >> >> Hi
> >> >> Even for CentOS the procedure is same, first locate fftw3.f file by
> >> >> running
> >> >> locate fftw3.f (in terminal)
> >> >>
> >> >> === sample output ====
> >> >> /export/apps/fftw3/intel/float/include/fftw3.f
> >> >> /export/apps/intel/Compiler/11.1/069/mkl/include/fftw/fftw3.f
> >> >> /export/apps/intel/Compiler/11.1/073/mkl/include/fftw/fftw3.f
> >> >>
> >> >> So my fftw3.f is located in /export/apps/fftw3/intel/float/include
> >> (if
> >> >> available, you can try the intel version as well), now change your
> >> >> IFLAGS
> >> >> in make.sys file and it should look like
> >> >>
> >> >> IFLAGS         = -I../include
> >> -I/export/apps/fftw3/intel/float/include
> >> >>
> >> >> And if it doesn't work the copy and paste the fftw3.f file in FFTXlib
> >> >> folder in espresso-5.3.0. If you can't locate fftw3.f then you will
> >> have
> >> >> to ask your sysadmin either to locate or install the same.
> >> >>
> >> >> Surender Kumar
> >> >>
> >> >> PS : Both options worked for me (Cluster with CentOS release 5.4)
> >> >>
> >> >> > Hi surender
> >> >> > my OS is centOS.
> >> >> >
> >> >> > Thanks.
> >> >> > Tushar
> >> >> >
> >> >> > *Tushar  Gupta.*
> >> >> >
> >> >> > On Thu, Feb 11, 2016 at 2:19 AM, Surender
> >> <surender_kumar at iitb.ac.in>
> >> >> > wrote:
> >> >> >
> >> >> >> Hi Tushar,
> >> >> >>
> >> >> >> You didn't mentions your OS so I assume its Ubuntu and you have
> >> >> already
> >> >> >> installed "libfftw3-dev" package. Now you can try the following,
> >> >> first
> >> >> >> find out the location of "fftw3.f" and then add it to your IFLAGS
> >> in
> >> >> >> "make.sys" file. For Ubuntu 12.04 LTS this file is located in
> >> >> >> "/usr/include/". After adding to IFLAGS, it should look like
> >> >> >>
> >> >> >> IFLAGS         = -I../include  -I/usr/include/
> >> >> >>
> >> >> >> If above doesn't work, then try to copy the file into FFTXlib
> >> folder
> >> >> >> located in your main QE directory and have look at the discussion
> >> >> >> http://www.mail-archive.com/pw_forum%40pwscf.org/msg27600.html
> >> >> >>
> >> >> >> HTH
> >> >> >> Surender Kumar
> >> >> >>
> >> >> >> > Dear all,
> >> >> >> >
> >> >> >> > I am a novice to this field of computational studies and i am
> >> >> trying
> >> >> >> to
> >> >> >> > install quantum espresso version 5.3.0 in linux so as I run the
> >> >> >> > configuration file I am getting an error which says unable to
> >> find
> >> >> a
> >> >> >> > fftw3.f file. I am unable to figure out what to do next.
> >> >> >> > I will be even more grateful if any body could suggest me a good
> >> >> >> reference
> >> >> >> > so that I can clear my basics in this field of computational
> >> >> studies
> >> >> >> > particularly with this quantum espresso.
> >> >> >> > Please try to respond in a simplest manner possible.
> >> >> >> >
> >> >> >> >
> >> >> >> > Thanks and Regards:
> >> >> >> > *Tushar  Gupta.*
> >> >> >> > _______________________________________________
> >> >> >> > Pw_forum mailing list
> >> >> >> > Pw_forum at pwscf.org
> >> >> >> > http://pwscf.org/mailman/listinfo/pw_forum
> >> >> >>
> >> >> >>
> >> >> >> _______________________________________________
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> >> >>
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