Installing OpenMM and GROMACS with AMBER force-field

| tagged with
  • openmm
  • gromacs
  • ubuntu
  • amber

Installing OpenMM

GROMACS relies on the OpenMM library for its CUDA support. We’ll use binaries provided by the OpenMM folks. Grab the latest binary package for the desired architecture and unpack. Add OpenMM tree to LD_LIBRARY_PATH,

$ export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:~/gromacs/OpenMM3.1.1-Linux64/lib

The binary package comes with a test in the bin/ directory. Run it to ensure that things are working properly,

$ cd bin
$ ./TestReferenceHarmonicBondForce 
Running test...
PASS - Test succeeded.

Installing GROMACS

Grab latest gromacs tarball. Extract,

$ cd ..
$ tar -zxf gromacs-4.5.4.tar.gz
$ cd gromacs-4.5.4

We’ll need a few packages,

$ sudo apt-get install libxml2-dev

Build,

$ cmake .
$ make
$ sudo make install

Installing mdrun-gpu

First clean out the CPU build,

$ make clean
$ rm CMakeCache.txt

Set OPENMM_ROOT_DIR and configure GROMACS to compile against OpenMM. Unfortunately, as of CUDA 4.0 nvcc doesn’t like gcc 4.5 and above. Therefore, we’ll need override the compiler version used. It would be nice if nvcc would allow one to directly specify the compiler executables used. Unfortunately, this is not possible; one can only specify the binary directory, using the --compiler-bindir option. We’ll create a directory with the gcc 4.4 executables,

$ sudo apt-get install gcc-4.4 g++-4.4
$ sudo mkdir /usr/local/bin/gcc4.4
$ sudo ln -s /usr/bin/gcc-4.4 /usr/local/bin/gcc4.4/gcc
$ sudo ln -s /usr/bin/g++-4.4 /usr/local/bin/gcc4.4/g++

As seen here, the cmake build system allows you to pass arbitrary options to nvcc; We take advantage of this when building the CUDA binaries to specify our host compiler version. Also, when cmake chooses its CMAKE_{C,CXX}_FLAGS it is using gcc 4.5. Unfortunately, gcc 4.4 doesn’t recognize all of the options that 4.5 does, so we disable propagation of host flags to nvcc’s host compiler,

$ export OPENMM_ROOT_DIR=~/gromacs/OpenMM3.1.1-Linux64
$ cmake -DGMX_OPENMM=ON -DCUDA_NVCC_FLAGS="--compiler-bindir;/usr/local/bin/gcc4.4" -DCUDA_PROPAGATE_HOST_FLAGS=OFF
$ make mdrun
$ make install-mdrun

Finish

Add installation path to PATH,

$ export PATH=$PATH:/usr/local/gromacs/bin

Prepare a simple test,

$ mkdir hi
$ wget http://www.csc.fi/english/research/sciences/chemistry/gmx-files/sample-input.tar
$ tar -xf sample-input.tar
$ grompp

Try the CPU code,

$ mdrun

Try the GPU code,

$ mdrun-gpu