[Pw_forum] Help with Building and Installing Quantum Espresso

[Jean Martel]

Hi Mike.

Thank you for your response, I thought that this what I supposed to do but
I wasn't sure, my other question is what the difference between the 5.01
and 5.02 releases, they seem to have different files.
As far as my affiliation, I am a first year graduate student in the
chemistry program Rutgers University.

John

On Sat, Dec 29, 2012 at 5:45 AM, Mike Atambo <mikeat4999 at gmail.com> wrote:

> 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.
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> 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.*.."
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121229/141a46e7/attachment.html>