Hi Mike.<br><br>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. <br>
As far as my affiliation, I am a first year graduate student in the chemistry program Rutgers University.<br><br>John<br><br><div class="gmail_quote">On Sat, Dec 29, 2012 at 5:45 AM, Mike Atambo <span dir="ltr"><<a href="mailto:mikeat4999@gmail.com" target="_blank">mikeat4999@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi Martel, </div><div>Welcome to Q.E!</div><div>Its normally requested that one gives thier affiliation when posting on the forum :). </div>
<div>Here is how to build espresso:</div>
<div>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. <br></div><div>but roughly, as with most opensource packages using gnu-make to manage the build process do this in the Q.E. directory:</div>
<div>$./configure</div><div>at the end it should print all the libraries and the kind of environment it found. then: </div><div>$make all </div><div><br></div><div>you can see other options that you can pass to the configure step with this command:</div>
<div>$./configure --help </div><div>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. </div><div><br>
</div></div><div class="gmail_extra"><br><br><div class="gmail_quote"><div><div class="h5">On Sat, Dec 29, 2012 at 6:48 AM, Jean Martel <span dir="ltr"><<a href="mailto:john.martel9@gmail.com" target="_blank">john.martel9@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">Hello,<div><br></div><div>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. </div>
<div>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. </div>
<div><br></div><div>My System Specifications:</div><div>Ubuntu12.04</div><div>gcc 4.6.3 with gfortran</div><div>Intel MKL version 11 update 1</div><div>Cuda 5.0</div><div>Hexacore i7-3930K</div><div>Dual Gtx 690</div><div>
64 GB RAM</div><div><br></div><div>Thanks in advance.</div><div><br></div><div><br></div>
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<br clear="all"><div><br></div>-- <br>M. O. ATAMBO<br><a href="mailto:mikeat4999@gmail.com" target="_blank">mikeat4999@gmail.com</a><br>
M Phil. student, computational material science group<br>Chepkoilel university college, Department of Physics,<br>Eldoret, Kenya, <br><font style color="#999999" size="1">ps.<br><i>Please avoid sending me Word or PowerPoint attachments.<br>
See <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a></i><br><i>"...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
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