[gmx-users] question about installation of gmx on Cray linux

[Mark Abraham]

Yes. Please start by reading the reply Justin made a few days ago. Your
"normal" is unknown to us.

Mark
On Jun 24, 2014 10:29 PM, "Tom" <dnaafm at gmail.com> wrote:

> Dear Gromacs Developers and Experts:
>
> I noticed that the performance of gromacs on Cray linux clusters is only
> 36.7% of the normal.
>
>
> The following is the detail about the installation
> --------------------------
> CC=gcc FC=ifort F77=ifort CXX=icpc
> CMAKE_PREFIX_PATH=/opt/cray/modulefiles/cray-mpich/6.3.0
> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=OFF -DGMX_MPI=ON
> -DBUILD_SHARED_LIBS=off -DCMAKE_SKIP_RPATH=ON
> -DCMAKE_INSTALL_PREFIX=~/App/GROMACS
> make F77=gfortran
> make install
> ----------------------
>
> This is the bash_profile:
> ---------------------
> module swap PrgEnv-pgi PrgEnv-gnu
> module load cmake
> export PATH=/home/test/App/GROMACS/bin:$PATH
> -------------------------
>
> Is there any suggestion for my installation to improve the efficiency?
>
> Thanks!
>
> Thomas
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