[gmx-users] gromacs on GPU
James Starlight
jmsstarlight at gmail.com
Sun Jan 6 19:53:18 CET 2013
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?
James
2013/1/6 Justin Lemkul <jalemkul at vt.edu>:
>
>
> On 1/6/13 7:41 AM, James Starlight wrote:
>>
>> Have someone tried to use gromacs-4.5-gpu binaries ? Would that
>> packages work on debian or its better to build from sources ? :)
>>
>
> The binaries online are very outdated. Compiling from source is rather
> easy, and the website below has all the steps listed.
>
>
> -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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