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