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

[Ashalatha Sreshty]

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
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

CMAKE_PREFIX_PATH=/home1/GroupAS/ashalatha/Programs/fftw-3.3.4:/apps/mvapich2-cpu/bin/

CMAKE_INCLUDE_PATH=/home1/GroupAS/ashalatha/Programs/fftw-3.3.4/include

CMAKE_LIBRARY_PATH=/home1/GroupAS/ashalatha/Programs/fftw-3.3.4/lib

/home1/GroupAS/ashalatha/Programs/cmake-3.1.3-Linux-x86_64/bin/cmake ..
-DGMX_DEFAULT_SUFFIX=OFF -DGMX_BINARY_SUFFIX_PREFIX=_mpi_d -DGMX_DOUBLE=ON
-DGMX_MPI=ON
-DCMAKE_INSTALL_PREFIX=/home1/GroupAS/ashalatha/Programs/gromacs-5.1.1
-DGMX_BUILD_OWN_FFTW=OFF -DGMX_FFT_LIBRARY=fftW3
-DCMAKE_PREFIX_PATH=/home1/GroupAS/ashalatha/Programs/fftw-3.3.4
-DREGRESSIONTEST_PATH=/home1/GroupAS/ashalatha/Programs/regressiontests-5.1.1

make
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,
Bangalore