On 1/6/13 1:53 PM, James Starlight wrote:
OK!
I've compilated gromacs-gpu from the source using that tutorial for
the Debian OS
http://verahill.blogspot.ru/2012/01/debian-testing-64-wheezy-compiling_20.html
The only thing that it lack is the installation mdrun_d-gpu but i'm
not sure that double precission can be used with gpu.
Could someone provide me with some tutorial which would show me basic
mdrun options with the calculation on my gpu as well as some testing
system?
Everything you need to know (including benchmark systems) is posted at
http://www.gromacs.org/Documentation/Installation_Instructions_4.5/GPUs.
The invocation of mdrun-gpu is like any other mdrun, with GPU-specific
information available by reading mdrun-gpu -h.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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