** In my example I've used mpich2 ver 1.2.1.1-5 -- install mpich2 and libmpich2-dev version 1.2.1.1-5 according to http://verahill.blogspot.com/2012/01/debian-testing-64-wheezy-nwhchem.html -- do everything in between "Edit these two files.." and "exit" if you want the same system as I've used. **
Start here:
This is basically a condensed and annotated version of http://www.gromacs.org/Downloads/Installation_Instructions
Have a look at
http://www.gromacs.org/Downloads
to see what file to download
Also, you may want to do
sudo apt-get install build-essential gfortran fftw3
Next, use the console:
mkdir ~/tmp
cd ~/tmp
wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.5.tar.gz
tar -xvf gromacs-4.5.5.tar.gz
aptitude search fftw
I have libfftw3-3 so I'll pull libfftw3-dev
sudo apt-get install libfftw3-dev
cd gromacs-4.5.5/
create buildconf.sh and put the following in it to build four different versions of gromacs L
(without mpi and single precision, with mpi and single precision (_mpi), without mpi and double precision (_dd), with mpi and double precision (_ddmpi)).
Change N in make -jN to equal the number of cores+1, in my case six cores => N=7, so -j7.
##########################
./configure --with-fft=fftw3
make -j7
sudo make install
./configure --with-fft=fftw3 --enable-mpi --program-suffix=_mpi
make -j7 mdrun
sudo make install
make distclean
./configure --with-fft=fftw3 --disable-float --program-suffix=_dd
make -j7
sudo make install
./configure --with-fft=fftw3 --enable-mpi --disable-float --program-suffix=_ddmpi
make -j7 mdrun
sudo make install
##########################
Then run
sh buildconf.shThen run
Next, in ~/.bashrc put
PATH=$PATH:/usr/local/gromacs/bin
or, to install for everyone, put the above line in /etc/profile (and then do source /etc/profile)
Then run
source ~/.bashrc
Currently the newest one is ftp://ftp.gromacs.org/pub/tests/gmxtest-4.0.4.tgz
Or using git, if you have that installed:
git clone git://git.gromacs.org/regressiontests.git
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