Dear Ross,
You are expert in AMBER.
In contrast, as I wrote in my previous email I am a new AMBER user.
I read in AMBER14 website that it includes full GPU support in PMEMD.
I need to install PMEMD on my linux ubuntu workstation (see details in my
previous
email). Unfortunately, I didn't find any relevant protocol in AMBER14 User
Gide,
neither in the AMBER website for the PMEMD installation at a workstation.
I would appreciate your help in such protocol.
Many thanks,
Michael
*****************************
Michael Shokhen, PhD
Associate Professor
Department of Chemistry
Bar Ilan University,
Ramat Gan, 52900
Israel
email: michael.shokhen.gmail.com
email: shokhen.mail.biu.ac.il
On Tue, Dec 30, 2014 at 10:11 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
>
> Hi Michael,
>
> AmberTools does not have any programs that utilize GPUs. Do you have a
> full copy of AMBER 14 or just AmberTools since the error message implies
> the later?
>
> All the best
> Ross
>
>
> On 12/30/14, 11:31 AM, "Michael Shokhen" <michael.shokhen.biu.ac.il>
> wrote:
>
> >Hello,
> >
> >I am a new Amber user.
> >I have succeeded with installation of amber14 regular variant,
> >but unfortunately failed to install amber14 with GPU CUDA.
> >I would appreciate if somebody can send me a set of commands
> >relevant for amber14 with GPU CUDA installation on my Linux workstation.
> >
> >Thank you,
> >Michael
> >
> >See below the details about my workstation,
> >and system report about failed installation
> >
> >I have received an error message
> >after running the commands:
> >
> >./config -cuda gnu
> >make install
> >
> >
> >
> >shokhen.quant-lnx:~/amber14$ make install
> >cd AmberTools/src && make install
> >make[1]: Entering directory `/home/shokhen/amber14/AmberTools/src'
> >AmberTools14 has no CUDA-enabled components
> >(cd ../../src && make cuda )
> >make[2]: Entering directory `/home/shokhen/amber14/src'
> >make[2]: *** No rule to make target `cuda'. Stop.
> >make[2]: Leaving directory `/home/shokhen/amber14/src'
> >make[1]: [cuda] Error 2 (ignored)
> >make[1]: Leaving directory `/home/shokhen/amber14/AmberTools/src'
> >==============================================================
> >/home/shokhen/amber14/src/Makefile not found, or -noamber was set.
> >This is expected if you do not have Amber14.
> >==============================================================
> >
> >*****************************
> >Michael Shokhen, PhD
> >Associate Professor
> >Department of Chemistry
> >Bar Ilan University,
> >Ramat Gan, 52900
> >Israel
> >email: michael.shokhen.gmail.com
> >email: shokhen.mail.biu.ac.il
> >_______________________________________________
> >AMBER mailing list
> >AMBER.ambermd.org
> >http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
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Received on Tue Dec 30 2014 - 13:00:03 PST
