Building notes extra¶

these notes are for building with cmake
you can pass options to cmake using -DOPTION=value. For a complete list of options inspect cmake/DLPOLYBuildOptions.cmake
cmake -L <path to CMakeLists.txt> will show you a list of all available options.
explicit compiler specification can be achieved by using environment variable FC (eg. using Intel ifort FC=ifort)
compiler flags can be altered via FFLAGS, (eg FFLAGS=“-O3 -xHost”)
one also can use cmake-gui or ccmake to setup the build options
to change the install path use -DCMAKE_INSTALL_PREFIX= (-DCMAKE_INSTALL_PREFIX=$HOME/101/DL_POLY)
automatic testing can be done after DL_POLY_4 is built, using make test
to see all the tests available use ctest -N
to run one specific test use ctest -R
for a list of all supported targets make help
TODO check it works on Windows…

Standard MPI¶

mkdir build-mpi-pure
pushd build-mpi-pure
FFLAGS="-O3" cmake ../
make -j10
make install

will use whatever default MPI is found

Intel Compilers - Intel MPI

FC=ifort FFLAGS="-O3" cmake ../ -DMPI_Fortran_COMPILER=mpiifort

Intel Compilers - Some default mpi library, other than Intel MPI

FC=ifort FFLAGS="-O3" cmake ../

Hybrid MPI and OpenMP¶

mkdir build-mpi-openmp
pushd build-mpi-openmp
FFLAGS="-O3" cmake ../ -DWITH_OPENMP=ON
make -j10
make install

Intel Compilers - Intel MPI

FC=ifort FFLAGS="-O3" cmake ../ -DWITH_OPENMP=ON -DMPI_Fortran_COMPILER=mpiifort

Serial¶

mkdir build-serial
pushd build-serial
FFLAGS="-O3" cmake ../ -DWITH_MPI=OFF

Intel Compilers

FC=ifort FFLAGS="-O3" cmake ../ -DWITH_MPI=OFF

Serial with OpenMP threads¶

mkdir build-openmp
pushd build-openmp
FFLAGS="-O3" cmake ../ -DWITH_OPENMP=ON -DWITH_MPI=OFF

Intel Compilers

FC=ifort FFLAGS="-O3" cmake ../ -DWITH_OPENMP=ON -DWITH_MPI=OFF

Optimisation flags¶

gfortran

FFLAGS="-O3 -mtune=native"

Intel

FFLAGS="-fpp -O3 -xHost -fimf-domain-exclusion=15"

If you plan to run the binary on a different type of a machine than you build it, check the manual of your compiler for the flags matching the running machine

Debugging, or when things go unexpected¶

gfortran/ifort

cmake ../ -DCMAKE_BUILD_TYPE=Debug

other compilers

FFLAGS="desired flags" cmake ../

Building with NETCDF support¶

mkdir build-mpi-netcdf
pushd build-mpi-netcdf
FFLAGS="-O3" cmake ../ -DWITH_NETCDF=ON
make -j10
make install

Building with KIM support¶

mkdir build-mpi-kim
pushd build-mpi-kim
FFLAGS="-O3" cmake ../ -DWITH_KIM=ON
make -j10
make install

Building with PLUMED support¶

mkdir build-mpi-plumed
pushd build-mpi-plumed
FFLAGS="-O3" cmake ../ -DWITH_PLUMED=ON
make -j10
make install

building with DOXYGEN API Documentation¶

mkdir build-mpi
cd build mpi
cmake -DDOCS_DOXYGEN=On ..
make doxygen

building with FORD API Documentation¶

mkdir build-mpi
cd build mpi
cmake -DDOCS_FORD=On ..
make ford

FAQ¶

On Ubuntu machines¶

It was noticed that for some mpi implementations the linking stage fails. You will see a lot of errors claiming undefined references to MPI_* solution

FC=mpif90 FFLAGS="-O3" cmake ../

Intel MPI¶

Intel MPI Fortran wrapper breaks ifort preprocessing you will get an error on the lines Len_trim(xxx) not supported or similar. solution do not use FC=mpiifort