[gmx-users] Help with Gromacs-5.1.1 installation in Cluster

Ashalatha Sreshty sreshtyphd at gmail.com
Fri Dec 4 09:32:10 CET 2015

Dear Gromacs Users,

I need help with installation of gromacs-5.1.1 which is mpi enabled to run
it in a cluster. Although, I was able to compile the the source code
without any errors, I am unable to find the executables in the bin folder.
Hence, I need your suggestion on how to rectify it. The step-wise commands
are as below:

Compiling fftw library

tar xvf fftw-3.3.4.tar.gz
cd fftw-3.3.4
/configure --enable-threads --with-pic
--prefix=/home1/GroupAS/ashalatha/Programs/fftw-3.3.4 --enable-sse2
make install

Compilation of groamcs-5.1.1

tar xvf gromacs-5.1.1.tar.gz
cd gromacs-5.1.1
mkdir build
cd build




/home1/GroupAS/ashalatha/Programs/cmake-3.1.3-Linux-x86_64/bin/cmake ..

make check
make install
make test

Please advice.

Thank you in advance.

Dr. M. Asha Latha Sreshty,
Post Doctoral Fellow,
Molecular Biophysics Unit,
Indian Institute of Science,

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