Building

Requirements

  • A recent enough Fortran compiler implementing the 2008 standard (tested with GNU ≥ 7.3 , Intel ≥ 18.0.2)
  • CMake ≥ 2.8 or FoBiS
  • (Optional) fftw3

CMake

Default

Create a build directory and change to it:

mdkir build
cd build

configure :

cmake /path/to/polcolmc/

Build:

make

Install (cmake’s default location, e.g. /usr/local/bin on linux):

make install

Options

You can change the install location by changing the CMAKE_INSTALL_PREFIX variable, for example to /foo/bin/ :

cmake /path/to/polcolmc/ -DCMAKE_INSTALL_PREFIX=/foo/ ...

Optionally, the ffw3 library can be used to compute the structure factors. It is much faster but not critical as it is only used at the end of the simulation. Define FOURIER_TRANSFORM to FFTW3:

cmake /path/to/polcolmc/ -DFOURIER_TRANSFORM=FFTW3

If the header file and library file of fftw3 are not in the default system path, change the CMAKE_PREFIX_PATH accordingly:

cmake /path/to/polcolmc/  -DCMAKE_PREFIX_PATH=/path/to/fftw3/

If you want a debug build, set the CMAKE_BUID_TYPE variable to Debug (default is Release):

cmake /path/to/polcolmc/ -DCMAKE_BUID_TYPE=Debug

A rather experimental OpenMP support can be activated by setting the OPENMP variable to true. It has not been found to give significant speed up when the cutoff radius of the interactions is small and the cell decomposition is used (indeed the computation may be slower).

FoBiS

FoBiS.py build