Thank
you to all who replied to my question about GPU enabled Computational
Software. Here is a summary of the
responses:
Have you
tried Quantum Espresso? It is
free under GNU. Gemechis
Gemechis
D. Degaga Michigan
Technological University The most
full featured is Terachem but it is not free. There is
also LIBCCHEM for GAMESS-US.
iastate.edu There is
also MOPAC 2012, I believe.... John
McKelvey Sent to
CCL by: "Marcin Makowski" [makowskm/a\chemia.uj.edu.pl] It's probably
far too limited for your needs, but we are developing code that at the moment
does GPU-accelerated HF and DFT. Unfortunately, no gradients
yet. If
you're interested, drop an e-mail. Marcin See this
link on the NVIDIA website for GPU-accelerated applications: http://www.nvidia.com/object/gpu-applications.html
Search
by molecular dynamics, quantum chemistry, bioinformatics or visualization and
docking Mark
Berger Senior
Alliance Manager, Life & Material Sciences NVIDIA
Corporation Of
course this targets mainly CUDA :) I know
Gromacs and BigDFT have been ported to OpenCL in
addition. Cheers, Jerome. terre-adelie.org From:
owner-chemistry+jimkress35==gmail.com * ccl.net
[mailto:owner-chemistry+jimkress35==gmail.com * ccl.net] On Behalf Of Jim
Kress jimkress35-$-gmail.com In
searching, I find a somewhat limited implementation of utilization of GPUs in
Quantum Chemistry software. Does anyone know what QM/ QC package(s)
(excluding Gaussian) have the broadest implementation of GPU
acceleration? Thanks. Jim |