[gmx-users] help with poor performance on gromacs on Cray linux

[Tom]

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