hi surender, on running the configure command it shows the following error:
[vipin@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@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 <[email protected]> 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@DELL ~ > > $ ssh [email protected] > > [email protected]'s password: > > Last login: Thu Feb 11 18:48:39 2016 from 10.111.102.54 > > [vipin@localhost ~]$ ls > > Desktop DFTBP fftw-3.3.4 Quantum_Espresso > > [vipin@localhost ~]$ cd Quantum_Espresso/ > > [vipin@localhost Quantum_Espresso]$ ls > > espresso-5.3.0 espresso-5.3.0.tar.gz > > [vipin@localhost Quantum_Espresso]$ cd espresso-5.3.0 > > [vipin@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@localhost espresso-5.3.0]$ > > > > > > *Tushar Gupta.* > > > > On Thu, Feb 11, 2016 at 10:02 PM, Surender <[email protected]> > > 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@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 <[email protected]> > >> > 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 > >> <[email protected]> > >> >> > 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 > >> >> >> > [email protected] > >> >> >> > http://pwscf.org/mailman/listinfo/pw_forum > >> >> >> > >> >> >> > >> >> >> _______________________________________________ > >> >> >> Pw_forum mailing list > >> >> >> [email protected] > >> >> >> http://pwscf.org/mailman/listinfo/pw_forum > >> >> >> > >> >> > _______________________________________________ > >> >> > Pw_forum mailing list > >> >> > [email protected] > >> >> > http://pwscf.org/mailman/listinfo/pw_forum > >> >> > >> >> > >> >> _______________________________________________ > >> >> Pw_forum mailing list > >> >> [email protected] > >> >> http://pwscf.org/mailman/listinfo/pw_forum > >> >> > >> > _______________________________________________ > >> > Pw_forum mailing list > >> > [email protected] > >> > http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
