Qball

Installing

To compile Qball we use a GNU Autools procedure:

1. Generate the configure script (you need autoconf and automake).

autoreconf -i

2. Now you need to determine how to run the configure script. Since Qball depends on some non-standard libraries you might need to set some environment variables and to add some flags to tell qball where to find those libraries.

| Environment variable | Description | Note | |----------------------|-------------------------|-----------------------| | CC | C compiler | Default is mpicc | | CXX | C++ compiler | Default is mpic++ | | FC | Fortran compiler | Default is mpif90. Used only to detect Fortran libraries.| | CFLAGS | C compiler flags | | | CXXFLAGS | C++ compiler flags | | | FCFLAGS | Fortran compiler flags | Used only to detect Fortran libraries.| | LDFLAGS | Flags to add to the linker | | | LIBS | Extra libs add to linking | | | LIBS_BLAS | Compilation flags to add the blas library | |

| Flag | Value | Note | |-----------------------|--------------------------------|-----------------------| | --prefix= | installation directory | default is /usr/local | | --with-fftw3-prefix= | path where fftw3 is installed | | | --with-fftw2-prefix= | path where fftw2 is installed | | | --with-essl-prefix= | path where the IBM ESSL library is installed | | | --with-blas= | path where the Blas library file is located | you can also use LIBS_BLAS | | --with-lapack= | path where the lapack library file is located | | | --with-blacs= | path where the blacs library file is located | you can also pass the location of scalapack | | --with-scalapack= | path where the scalapack file is located | |

For example, for a Blue Gene/Q system, you configure script might look something like this:

QBALLPREFIX=/usr/local/
QBALLDEPS=$QBALLPREFIX/dependencies/
export CC=mpixlc_r
export CXX=mpixlcxx_r
export FC=mpixlf95_r
export LIBS_BLAS="-L/usr/local/tools/essl/5.1/lib/ -lesslsmpbg"
export LIBS_BLACS="-lmpiblacs"
export LDFLAGS="-qsmp=omp"
export CFLAGS="-O3 -qsmp=omp -qarch=qp -qtune=qp"
export CXXFLAGS="$CFLAGS -qlanglvl=extended0x"
export FCFLAGS=$CFLAGS" -qxlf90=autodealloc -qessl -I$HOME/$xarch/fftw-3.3.4/include"
./configure --with-essl-prefix=/usr/local/tools/essl/5.1/ \
  --with-lapack=$QBALLDEPS/lib/liblapack.a --with-blacs=$QBALLDEPS/lib/libscalapack.a --prefix=$QBALLPREFIX

3. Run the configure script with the necessary flags:

./configure --prefix=... 

4. Now we are ready to build the code:

   make
   make install
   

Contact Erik Draeger (draeger1@llnl.gov) or Xavier Andrade (xavier@llnl.gov) with any questions or problems.

Running

To run Qball, one needs an input file (.i), a coordinate file (.sys) and pseudopotential file(s) (.xml). Input examples can be found in the examples/ directory.

The input file can be specified either as an argument or as stdin to qball, e.g.

srun -n 16384 qball gold.N992.i > gold.N992.out

srun -n 64 qball < test.i > test.out

Release

Qball is licensed under the terms of the GPL v3 License.

LLNL-CODE-635376