[gmx-users] Installing GROMACS 4.6.7 on Intel Cluster

Agnivo Gosai agnivogromacs14 at gmail.com
Fri Nov 7 22:20:03 CET 2014

Dear Users

I checked and found that the CMAKE version installed in my university
cluster is 2.6-patch 4 however GROMACS 4.6.7 requires CMAKE 2.8 or higher.
So I installed CMAKE 2.8.11 in my local work directory :

Now I want to use Intel MKL , so after reading the GROMACS installation
instruction I have decided to use the following workflow :-

1.  tar xfz gromacs-4.6.7.tar.gz
2. cd gromacs-4.6.7
3. mkdir build
4. cd build
5. cmake .. -DGMX_FFT_LIBRARY=mkl -DGMX_MPI=ON -
6. make
7. make install
Now when I check install location of CMAKE it points to the old version
located in the Cluster root directory.

Now , I want to use the new version which I believe to have installed
correctly. So please help in solving this problem.

Also I would request the users to check my workflow of the installation
process and provide suggestions.

Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.

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