Difference between revisions of "QMCPACK Vesta"
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Revision as of 22:40, 23 August 2012
Link | Machine | Date |
---|---|---|
QMCPACK website | Vesta | August 2012 |
Building with 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:$PATH export TAU_MAKEFILE=<path to TAU>/bgq/lib/Makefile.tau-bgqtimers-gnu-mpi-openmp-opari
Build QMCPACK:
export PATH=/soft/buildtools/cmake-2.8.7/bin:$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