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://pwscf.org/pipermail/pw_forum/attachments/20121229/141a46e7/attachment.html
