Hi!
Is P100 GPU supported for Amber14?
I installed AMBER in my machine (as below). Thanks for your help.
./configure gnu
make install
./configure -mpi gnu
make install
./configure -cuda gnu
make install
./configure -mpi -cuda gnu
make install (is it OK?)
Thanks!
Malkeet
On Wed, 14 Mar 2018 at 17:49 Dr. M. Shahid <mohammad.shahid.gmail.com>
wrote:
> Hi,
>
> As far as I remember, you need to first compile the serial binaries, then
> the mpi, then the cuda and at the end cuda-mpi (if you have multiple GPUs).
> good luck...
>
> --
> Shahid.
>
>
> On Wed, Mar 14, 2018 at 3:53 PM, malkeet singh Bahia <msbahia17.gmail.com>
> wrote:
>
> > Hello!
> >
> > I installed AMBER using ./configure -cuda -mpi gnu
> > when i ran make test, some of the test are failed, does it has something
> to
> > deal with installation?
> > Moreover I am able to see only few files in the bin folder. Do i need to
> > compile AMber without -cuda and -mpi flag as well to get the CPU related
> > programs?
> >
> > Thanks!
> >
> >
> > On Tue, 13 Mar 2018 at 20:37 malkeet singh Bahia <msbahia17.gmail.com>
> > wrote:
> >
> > > in case of solely CUDA install, i tried adding following
> > (CUDA_HOME/lib64
> > > as per your suggestion) to my source file but still shared library
> error
> > > exists.
> > > setenv CUDA_HOME /usr/local/cuda-6.5/
> > > setenv LD_LIBRARY_PATH /usr/local/cuda-6.5/lib64
> > >
> > >
> > > On Tue, 13 Mar 2018 at 20:34 malkeet singh Bahia <msbahia17.gmail.com>
> > > wrote:
> > >
> > >> one more thing, Do I need to modify some paths in my source file now?
> > >>
> > >>
> > >> On Tue, 13 Mar 2018 at 20:14 malkeet singh Bahia <msbahia17.gmail.com
> >
> > >> wrote:
> > >>
> > >>> Thanks!
> > >>> I tried using ./configure_mpich from AMBERHOME/AMBERTOOL/////src and
> > and
> > >>> as per suggestions installed mpich in this directory. then running
> > >>> configure script created a bin folder in AMBERHOME. bin directory
> > contain
> > >>> ~20 files like mpi** . Now what to do?
> > >>> should i go back to amberhome and use./configure -mpi gnu ?
> > >>>
> > >>> Many thanks in advance!
> > >>>
> > >>> On Tue, 13 Mar 2018 at 18:34 Daniel Roe <daniel.r.roe.gmail.com>
> > wrote:
> > >>>
> > >>>> On Tue, Mar 13, 2018 at 12:14 PM, malkeet singh Bahia
> > >>>> <msbahia17.gmail.com> wrote:
> > >>>> > Than I tried with mpi flag and getting same error as earlier (i'm
> > >>>> working
> > >>>> > on it)
> > >>>>
> > >>>> The issue with your MPI build is with your compilers, as Dave
> > >>>> previously indicated. Your MPI compiler is configure for Intel, and
> > >>>> your Intel license appears expired. One workaround is to download
> and
> > >>>> unpack Mpich or Openmpi in $AMBERHOME/AmberTools/src and then use
> > >>>> 'configure_mpich' or 'configure_openmpi' to build your own MPI
> (which
> > >>>> will live in $AMBERHOME).
> > >>>>
> > >>>> > when i used -cuda flag the installation is complete but in make
> > test,
> > >>>> it
> > >>>> > showed 'error while loading shared libraries:libcurand.so.6.5:
> > cannot
> > >>>> open
> > >>>> > the shared object file.
> > >>>> >
> > >>>> > I have added few paths in the .cshrc file, please have a look on
> > this
> > >>>> and
> > >>>> > tell me if anything needed to be changed
> > >>>> >
> > >>>> > setenv CUDA_HOME /usr/local/cuda-6.5/
> > >>>> > setenv LD_LIBRARY_PATH
> > >>>> > "/usr/local/cuda-6.5/targets/x86_64-linux/lib/:${LD_LIBRARY_PATH}"
> > >>>> > setenv PATH "${path}:${CUDA_HOME}/bin"
> > >>>>
> > >>>> Try $CUDA_HOME/lib64 instead.
> > >>>>
> > >>>> -Dan
> > >>>>
> > >>>> _______________________________________________
> > >>>> AMBER mailing list
> > >>>> AMBER.ambermd.org
> > >>>> http://lists.ambermd.org/mailman/listinfo/amber
> > >>>>
> > >>> --
> > >>> Thanks & Warm Regards
> > >>>
> > >>>
> > >>> Malkeet S. Bahia, PhD
> > >>> Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
> > >>> PBC Indo-Israel Post-doc fellowship
> > >>> Dept. of Chemistry, Building 211, Room no. 211
> > >>> Bar Ilan University, Ramat Gan, 5290002, ISRAEL
> > >>>
> > >>> Mobile: +91-9815988501 <098159%2088501> <098159%2088501> (India,
> watts app only)
> > >>> +972-584553434 <+972%2058-455-3434> <+972%2058-455-3434> (Israel
> number)
> > >>>
> > >> --
> > >> Thanks & Warm Regards
> > >>
> > >>
> > >> Malkeet S. Bahia, PhD
> > >> Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
> > >> PBC Indo-Israel Post-doc fellowship
> > >> Dept. of Chemistry, Building 211, Room no. 211
> > >> Bar Ilan University, Ramat Gan, 5290002, ISRAEL
> > >>
> > >> Mobile: +91-9815988501 <098159%2088501> <098159%2088501> (India,
> watts app only)
> > >> +972-584553434 <+972%2058-455-3434> <+972%2058-455-3434> (Israel
> number)
> > >>
> > > --
> > > Thanks & Warm Regards
> > >
> > >
> > > Malkeet S. Bahia, PhD
> > > Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
> > > PBC Indo-Israel Post-doc fellowship
> > > Dept. of Chemistry, Building 211, Room no. 211
> > > Bar Ilan University, Ramat Gan, 5290002, ISRAEL
> > >
> > > Mobile: +91-9815988501 <098159%2088501> <098159%2088501> (India,
> watts app only)
> > > +972-584553434 <+972%2058-455-3434> <+972%2058-455-3434> (Israel
> number)
> > >
> > --
> > Thanks & Warm Regards
> >
> >
> > Malkeet S. Bahia, PhD
> > Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
> > PBC Indo-Israel Post-doc fellowship
> > Dept. of Chemistry, Building 211, Room no. 211
> > Bar Ilan University, Ramat Gan, 5290002, ISRAEL
> >
> > Mobile: +91-9815988501 <098159%2088501> (India, watts app only)
> > +972-584553434 <+972%2058-455-3434> (Israel number)
> > _______________________________________________
> > 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
>
--
Thanks & Warm Regards
Malkeet S. Bahia, PhD
Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
PBC Indo-Israel Post-doc fellowship
Dept. of Chemistry, Building 211, Room no. 211
Bar Ilan University, Ramat Gan, 5290002, ISRAEL
Mobile: +91-9815988501 (India, watts app only)
+972-584553434 (Israel number)
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Received on Wed Mar 14 2018 - 11:30:02 PDT
