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.*.." -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121229/e40bc970/attachment.html
