Difference between revisions of "How to compile Gromacs"

Latest revision as of 15:42, 30 March 2016

Gromacs on College Cluster

I am sorry to inform you (formally) that one of the College Cluster account that you are using - cchan2242 is currently not suitable for running MPI jobs. I have done some test runs with accounts jialema2 and xinhonliu2 and they are both fine. I attach you the simple pbs script and please read carefully the comments:

#PBS -S /bin/bash 
#PBS -N test
#PBS -l nodes=2:ppn=16
#PBS -r n
#PBS -q fast
#

# Though Intel libraries are either not used or accessed in another way (described below), it is still safer to source them first
source /home/intel/composerxe/bin/compilervars.sh intel64
source /home/intel/composer_xe_2013.3.163/mkl/bin/mklvars.sh intel64

# As it is a shared library, you may save your time by accessing a pre-compiled fftw library instead of compiling a new one
export LD_LIBRARY_PATH=/nfs/disk3/cchan2242/opt/fftw-3.3.4-shared/lib:$LD_LIBRARY_PATH

# This part comes directly from your old pbs
cd $PBS_O_WORKDIR
cat $PBS_NODEFILE >> /tmp/nodefile.$$
NP=`cat $PBS_NODEFILE | wc -l`
NN=`cat $PBS_NODEFILE | sort | uniq | tee /tmp/nodes.$$ | wc -l`
 
# Define variables so you will actually use an absolute path to call the commands
# Note that you have to compile a new openmpi for each account
# For GMX commands, you can access one that compiled by another user (Just note the permission stuff)
MPIRUN=/nfs/disk3/xinhonliu2/opt/openmpi-1.8.6/bin/mpirun
GMXDIR=/nfs/disk3/cchan2242/opt/gromacs-4.6.3-MPI-double/bin

$MPIRUN -hostfile $PBS_NODEFILE $GMXDIR/mdrun_mpi_d -v -deffnm md

As we have tested out during this afternoon, some mkl libraries have to be placed under the submission directory and they are from /home/intel/composer_xe_2013.3.163/composer_xe_2013.3.163/mkl/lib/intel64:

libmkl_core.so
libmkl_gnu_thread.so
libmkl_intel_lp64.so

Gromacs 5.1.1 MPI, single

cmake ..   \
-DGMX_DOUBLE=OFF \
-DCMAKE_INSTALL_PREFIX= \                   # Specify where you install at
-DGMX_MPI=ON \
-DCMAKE_CXX_COMPILER=g++ \                  # !!Very important!! 
-DMPI_CXX_COMPILER=${MPICCDIR}mpicxx \      # While DMPI options must point to MPI binaries
-DCMAKE_C_COMPILER=gcc \                    # DCMAKE options must point to g++/gcc
-DMPI_C_COMPILER=${MPICCDIR}mpicc \ 
-DGMX_BUILD_OWN_FFTW=ON                     # You may specify your own fftw library path
make -j16
make install

Gromacs 5.0.6 MPI, single, GPU

Download source code to /share/apps/download

Read the Installation_Instructions

tar -zxvf ../gromacs-5.0.6.tar.gz
cd gromacs-5.0.4
mkdir build-gmx
cd build-gmx
export MPICCDIR=/share/apps/openmpi/bin/

cmake .. \
-DGMX_DOUBLE=OFF \
-DCMAKE_INSTALL_PREFIX=/share/apps/gmx-single-MPI-CUDA \
-DGMX_GPU=ON \
-DCUDA_TOOLKIT_ROOT_DIR=/share/apps/cuda/ \
-DGMX_MPI=ON \
-DCMAKE_CXX_COMPILER=g++ \
-DCMAKE_CXX_COMPILER=${MPICCDIR}mpicxx \
-DCMAKE_C_COMPILER=gcc \
-DCMAKE_C_COMPILER=${MPICCDIR}mpicc \
-DGMX_BUILD_OWN_FFTW=ON
make -j16
make install


Gromacs 5.0.4 MPI, single, GPU

Download source code to /share/apps/download

Read the Installation_Instructions

tar -zxvf ../gromacs-5.0.4.tar.gz
cd gromacs-5.0.4
mkdir build-gmx
cd build-gmx
export MPICCDIR=/share/apps/openmpi/bin/

cmake .. \
-DGMX_DOUBLE=OFF \
-DCMAKE_INSTALL_PREFIX=/share/apps/gmx-single-MPI-CUDA \
-DGMX_GPU=ON \
-DCUDA_TOOLKIT_ROOT_DIR=/share/apps/cuda/ \
-DGMX_MPI=ON \
-DCMAKE_CXX_COMPILER=${MPICCDIR}mpicxx \
-DCMAKE_C_COMPILER=${MPICCDIR}mpicc \
-DGMX_BUILD_OWN_FFTW=ON
make -j 8
make install


Points to note:
* As we only have fftw3 library compiled with double precision so we have to add -DGMX_BUILD_OWN_FFTW=ON
* Version info at here

Gromacs 5.0.4 MPI, double

Download source code to /share/apps/download

Read the Installation_Instructions

tar -zxvf ../gromacs-5.0.4.tar.gz
cd gromacs-5.0.4
mkdir build-gmx
cd build-gmx
export MPICCDIR=/share/apps/openmpi/bin

CMAKE_PREFIX_PATH=/share/apps/fftw3 \
cmake .. \
-DGMX_DOUBLE=ON \
-DCMAKE_INSTALL_PREFIX=/share/apps/gmx-double-MPI
-DGMX_X11=OFF \
-DCMAKE_CXX_COMPILER=${MPICCDIR}/mpicxx \
-DCMAKE_C_COMPILER=${MPICCDIR}/mpicc \
-DGMX_MPI=ON \
-DGMX_PREFER_STATIC_LIBS=ON

make -j 8
make install


Points to note:
* Version info at here

Gromacs 5.0.4 CUDA, single

Download source code to /share/apps/download

Read the Installation_Instructions

tar -zxvf ../gromacs-5.0.4.tar.gz
cd gromacs-5.0.4
mkdir build-gmx-cuda
cd build-gmx-cuda

cmake .. \
-DGMX_DOUBLE=OFF \
-DCMAKE_INSTALL_PREFIX=/share/apps/gmx-single-CUDA \
-DGMX_GPU=ON \
-DCUDA_TOOLKIT_ROOT_DIR=/share/apps/cuda \
-DGMX_BUILD_OWN_FFTW=ON

make -j 8
make install


Points to note:
* As we only have fftw3 library compiled with double precision so we have to add -DGMX_BUILD_OWN_FFTW=ON
* As MPI was not enabled, this build runs only on single machine. It is about to be replaced by MPI-enabled GPU-enabled build. 
* Version info at here

Gromacs 5.0.4 thread-MPI, double

Download source code to /share/apps/download

Read the Installation_Instructions

tar -zxvf ../gromacs-5.0.4.tar.gz
cd gromacs-5.0.4
mkdir build-gmx
cd build-gmx

CMAKE_PREFIX_PATH=/share/apps/fftw3 \
cmake .. \
-DGMX_DOUBLE=ON \
-DCMAKE_INSTALL_PREFIX=/share/apps/gmx-double-multicore

make -j 8
make install


Points to note:
* This is the safest build and only runs on a single machine but multiple cores.
* Version info at here

[Oldest]Gromacs MPI Compilation

Download gromacs-4.5.5.tar.gz into /usr/local/src/gromacs

Read the Installation_Instructions

1. Load Environment Modules:

module add intel/compiler/64/11.1/075
module add mvapich/intel/64/1.1
module add fftw3/intel/64/3.2.2

2. Set environment variables

export CCDIR=/cm/shared/apps/intel/Compiler/11.1/075/bin/intel64
export FFTW_LOCATION=/cm/shared/apps/fftw/intel/64/3.2.2
export MPICCDIR=/cm/shared/apps/mvapich/intel/64/1.1/bin
export CXX=mpicxx
export CC=mpicc

3. Setup the build environment

cd /usr/local/src/gromacs/
tar -zxvf ../gromacs-4.5.5.tar.gz
mv gromacs-4.5.5 gromacs-4.5.5-serial
mkdir build-serial
cd build-serial

4. Make the servial version

cmake ../gromacs-4.5.5-mpi \
-DFFTW3F_INCLUDE_DIR=$FFTW_LOCATION/include \
-DFFTW3F_LIBRARIES=$FFTW_LOCATION/lib/libfftw3f.a \
-DCMAKE_INSTALL_PREFIX=/cm/shared/apps/gromacs \
-DGMX_X11=OFF \
-DCMAKE_CXX_COMPILER=${MPICCDIR}/mpicxx \
-DCMAKE_C_COMPILER=${MPICCDIR}/mpicc \
-DGMX_MPI=ON \
-DGMX_PREFER_STATIC_LIBS=ON

make
make install-mdrun (WORKS & Installed)