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

Tom dnaafm at gmail.com
Tue Jun 24 21:39:13 CEST 2014

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
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?



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