Qball Save
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
Qball
Installing
To compile Qball we use a GNU Autools procedure:
- Generate the configure script (you need autoconf and automake).
autoreconf -i
- 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
- Run the configure script with the necessary flags:
./configure --prefix=...
-
Now we are ready to build the code:
make make install
Contact Erik Draeger ([email protected]) or Xavier Andrade ([email protected]) 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
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