QMCPACK Vesta

Background

Link	Machine	Date
QMCPACK website	Vesta	August 2012

Building TAU

Configure and Build TAU:

./configure  -BGQTIMERS -fortran=gfortran -arch=bgq  -mpi -cc=mpicc -c++=mpicxx -bfd=download -opari
make install

 export TAU_OPTIONS='-optVerbose -optCompInst -optOpariNoLibs'
 export PATH=<path to TAU>/bgq/bin:$PATH
 export TAU_MAKEFILE=<path to TAU>/bgq/lib/Makefile.tau-bgqtimers-gnu-mpi-openmp-opari

Building QMCPACK with TAU

export PATH=/soft/buildtools/cmake-2.8.7/bin:$PATH

Change the C and CXX compilers in the cmake file to the following:

set(CMAKE_C_COMPILER tau_cc.sh)
set(CMAKE_CXX_COMPILER tau_cxx.sh)

Run cmake:

mkdir build 
cd build
cmake -DCMAKE_TOOLCHAIN_FILE=../<camke file here>.cmake -DCMAKE_VERBOSE_MAKEFILE=TRUE ..
cmake -DCMAKE_TOOLCHAIN_FILE=../<camke file here>.cmake -DCMAKE_VERBOSE_MAKEFILE=TRUE ..

Edit src/QMCApp/CMakeFiles/qmcapp.dir/link.txt and add the following option to tau_cxx.sh

-optOpariLibs="../../lib/libqmc.a ../../lib/libqmcdriver.a ../../lib/libqmcham.a ../../lib/libqmcwfs.a ../../lib/libqmcbase.a ../../lib/libqmcutil.a" 

Finish building QMCPACK

make -j8

Running QMCPACK

You can use this script Media:Qmcrun.sh to run the heg.vmc.xml example.

 cd examples/solids/heg/
./Qmcrun.sh

Performance results

Download the ppk file for complete results: Media:Qmcpack.ppk