On Sat, Dec 29, 2012 at 11:02 PM, Filippo Spiga <spiga.filippo at gmail.com>wrote:
> Dear Jean, > > please refer to http://qe-forge.org/gf/project/q-e-gpu/ > in order to configure and install QE-GPU on your machine. The procedure > is easy and lot of details are reported in the file GPU/READEME.GPU > Thanks that is helpful. > > > On Dec 29, 2012, at 11:48 AM, Jean Martel <john.martel9 at gmail.com> wrote: > > 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. > > > TDDFT is not entirely supported. Only part of it can exploit GPU > acceleration thanks to some libraries and shared modules. > > > 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. > > > I do not thing you are really interested to understand too much details > about the implementation. If you have run calculations using QE 5.0.1 and > you need to restart/resume from that version then pick up the QE-GPU-5.0.1. > If you have to run new calculations use the QE-GPU-5.0.2. Latest version > always means better code, less bug, sometimes better/improved performance, > less "problems". > In the download page there are two files 'espresso-5.0.1-GPU-build2.tar.gz' and 'QE-GPU-5.0.2-build1.tar.gz' the first one is 18 MB and the second is 3 MB, are you saying that 'QE-GPU-5.0.2-build1.tar.gz' supplements 'espresso-5.0.1-GPU-build2.tar.gz' ? > > > 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 > > > > What it is not clear is if you have a single GTX690 card (that has 2 GPU > die on the same board) or two different cards. If I understand correctly, > the GTX 690 comes with 2 integrate GPU in the same board and 4 GByte of > RAM. QE-GPU will detect two distinct GPUs and we will manage them safely. > Since your system has so much RAM I do suggest to run QE-GPU in MPI+OpenMP > mode in order to use both GPUs together as better as possible. So > I actually have 2 different GTX 690 cards (so total of 4 GPUs and 8 GB of RAM). > > $ cd GPU > $ ./configure --enable-parallel --enable-openmp --enable-cuda > --with-gpu-arch=30 --with-cuda-dir=<where your CUDA is installed> > --enable-magma --enable-phigemm > $ cd .. > $ make -f Makefile.gpu all-gpu > > Then you should run using 2 MPI and 3 OpenMP per thread (or 6 OpenMP if > hyper-threading is enabled). Please install Open MPI on your system (latest > version is fine). I have no idea what kind of binding settings suggest > because I have not found any detail about the NUMA topology of the > processor. Please read the RREADME.GPU file. > Thanks will do > > The only TDDFT executable will be turbo_lanczos-gpu.x. I never tested it > so.. good luck. Actually I will be happy to receive a test case and some > feedback about it. > Great, i will be happy to report the results > > Few words about some performance expectation: the GTX 690 uses a GK104 GPU > chip. This chip has been designed for gaming mainly. So its double > precision peak is quite poor compared to another GPU generation chip > (GK1110). So please do not expect speedups like 2 or 3 times. GPU will help > to have a less time-to-solution but not a big improvement in performance. > Moreover the GPU implementation targets compute intensive calculation. If > you have small systems composed by less than ~50 atoms then there is not > guarantee about any performance benefit. > Yeah, I know that the double precision peak for GK104 chips is not too high on paper, however users have reported only an average speed increase of 2 between the K10(GK104) and the K20(GK110). I have systems with about 75 heavy atoms, so I am hoping to get some speed up gains. > > Happy New Year and Happy Computing > > (PLEASE subscribe the QE-GPU mailing list, I will not reply to any further > email on this one) > > Cheers, > Filippo > > -- > Mr. Filippo SPIGA, M.Sc. > http://filippospiga.me ~ skype: filippo.spiga > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > > _______________________________________________ > 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/20121230/890852d7/attachment.html
