Dear Adrian,
Yes our university group has academic license for amber14,
so I have both amber14 and amber tools.
The details about my workstation:
cpu:Intel(R) Core(TM) i7-3820 CPU . 3.60GHz
gpu: GeForce GTX TITAN
cuda: version 6.0
linux:
Ubuntu 14.04.1 LTS
Release: 14.04
Codename: trusty
The problem is that I used the commands for amber14 GPU installation
the same as you have suggested but
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.
==============================================================
All the best,
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 10:56 PM, Adrian Roitberg <roitberg.ufl.edu> wrote:
> Michael
>
> Try looking at
> http://jswails.wikidot.com/installing-amber14-and-ambertools14
>
> It has really good instructions for installation.
>
> Now, one question that Ross asked is important. Do you have a license
> for amber14? Basically, did you buy it?
>
> Ambertools is free now, and you can download it from the amber web site.
> Amber14 itself requires license. Ross asked his question because the
> error you got when installing it what one should expect if amber14 is
> not present anywhere.
>
> Adrian
>
> On 12/30/14 3:51 PM, Michael Shokhen wrote:
> > 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
> >>
> >>
> >> _______________________________________________
> >> AMBER mailing list
> >> AMBER.ambermd.org
> >> http://lists.ambermd.org/mailman/listinfo/amber
> >>
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> --
> Dr. Adrian E. Roitberg
> Professor.
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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Received on Tue Dec 30 2014 - 14:00:02 PST
