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h1. Getting and building QMCPACK h2. Prerequisite * C/C++ compilers * cmake, build utility, http://www.cmake.org * blas/lapack, numerical library, use platform-optimized libraries * libxml2, XML parser, http://xmlsoft.org/ * hdf5, portable I/O library, http://www.hdfgroup.org/HDF5/ * boost, peer-reviewed portable C++ source libraries, http://www.boost.org * einspline, 3D bspline library, http://einspline.sourceforge.net/ * fftw, FFT library, http://www.fftw.org/ h2. Building with environment variables This method works with GNU, Intel, and IBM XLC compilers. When the libraries are installed in standard locations, e.g., /usr, /usr/local, there is no need to set the XYZ_HOME for XYZ package. * Set the environments (the examples below assume bash, Intel compilers and MKL library) export CXX=icpc export CC=icc export MKL_HOME=/usr/local/intel/mkl/10.0.3.020 export LIBXML2_HOME=/usr/local export HDF5_HOME=/usr/local export BOOST_HOME=/usr/local/boost export EINSPLINE_HOME=/usr/local/einspline export FFTW_HOME=/usr/local/fftw * Move to build directory, run cmake and make cd build cmake .. make h2. Building with a toolchain file Several toolchain files used by the developers are available in config directory. They are used on large-scale parallel machines where setting up all the neccesary packages can be tricky. * AbeMvapich2.cmake for Abe cluster at NCSA * JaguarGNU.cmake for CrayXT systems at ORNL * KrakenGNU.cmake for CrayXT5 system at NICS Once a sutiable toolchain file is found, follow these step (example on abe.ncsa.uiuc.edu): * cd build * cmake -DCMAKE_TOOLCHAIN_FILE=../config/AbeMvapich2.cmake -DCMAKE_VERBOSE_MAKEFILE=TRUE .. * cmake -DCMAKE_TOOLCHAIN_FILE=../config/AbeMvapich2.cmake -DCMAKE_VERBOSE_MAKEFILE=TRUE .. * make For more informaton, consult QMCPACK wiki at http://www.mcc.uiuc.edu/qmcpack
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