Re: [AMBER] error while installing AMBER for GPU

From: malkeet singh Bahia <msbahia17.gmail.com>
Date: Tue, 13 Mar 2018 18:08:29 +0000

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
>
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-- 
Thanks & Warm Regards
‚Äč
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 Tue Mar 13 2018 - 11:30:02 PDT
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