Re: [AMBER] error while installing AMBER for GPU

From: Daniel Roe <>
Date: Tue, 13 Mar 2018 12:34:30 -0400

On Tue, Mar 13, 2018 at 12:14 PM, malkeet singh Bahia
<> 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 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/
> "/usr/local/cuda-6.5/targets/x86_64-linux/lib/:${LD_LIBRARY_PATH}"
> setenv PATH "${path}:${CUDA_HOME}/bin"

Try $CUDA_HOME/lib64 instead.


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Received on Tue Mar 13 2018 - 10:00:02 PDT
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