[Pw_forum] Help with Building and Installing Quantum Espresso

[Mike Atambo]

Hi Martel,
Welcome to Q.E!
Its normally requested that one gives thier affiliation when posting on the
forum :).
Here is how to build espresso:
In the Q.E directory there is also a README file that explains the
procedure followed in building the package consult it if you get lost.
but roughly, as with most opensource packages using gnu-make to manage the
build process do this in the Q.E. directory:
$./configure
at the end it should print all the libraries and the kind of environment it
found. then:
$make all

you can see other options that you can pass to the configure step with this
command:
$./configure --help
some of these options will involve giving information to the configure
script on where various libraries are that you want to use in the build
process.



On Sat, Dec 29, 2012 at 6:48 AM, Jean Martel <john.martel9 at gmail.com> wrote:

> Hello,
>
> I am fairly new to Linux and computational chemistry packages (only about
> a month of experience), and I want to apologize in advance if my questions
> are stupid.
> I need some help with building and installing Quantum Espresso on my
> desktop running under Ubuntu 12.04. I am interested in running
> GPU accelerated TD-DFT calculations to compute excited-state properties,
> with occasional B3LYP geometry optimizations. One of the main issues I am
> having is the with the two different QE-GPU versions, there are version
> 5.01 and 5.02. However 5.02 contains much fewer and totally different
> files, and I am not sure which one to use. Any guidance or pointers on how
> to build and install QE  on my system for the types of calculations i am
> looking for would be great.
>
> My System Specifications:
> Ubuntu12.04
> gcc 4.6.3 with gfortran
> Intel MKL version 11 update 1
> Cuda 5.0
> Hexacore i7-3930K
> Dual Gtx 690
> 64 GB RAM
>
> Thanks in advance.
>
>
>
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
M. O. ATAMBO
mikeat4999 at gmail.com
M Phil. student, computational material science group
Chepkoilel university college, Department of Physics,
Eldoret, Kenya,
ps.
*Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html*
*"...Microsoft can (and did recently in Kenya and Brazil) have local police
enforce laws that prohibit students from studying the code, prohibit
entrepeneurs starting new companies, and prohibit professionals offering
their services. Please don't give them your support.*.."
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