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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121228/2c7ae570/attachment.html
