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cp2k_install_on_hpc_uestc

已有 2098 次阅读 2021-10-29 18:44 |系统分类:科研笔记

install cp2k-7.1 on inspur hpc at UESTC


tar xvf cp2k-7.1.tar.bz2 

cd /opt/software/cp2k/cp2k-7.1/tools/toolchain 

./install_cp2k_toolchain.sh --math-mode=mkl --with-cmake=install --with-gcc=install  --with-mpich=install --with-openmpi=no --with-scalapack=no --with-pexsi=install --with-quip=install --with-plumed=install --with-superlu=install --with-ptscotch=install --with-elpa=install


/usr/bin/cp -rf /opt/cp2k-7.1/tools/toolchain/install/arch/*  ../../arch/

source /opt/cp2k-7.1/tools/toolchain/install/setup




备注1,elpa安装不了,增加下面两行。

vi scripts/install_elpa.sh

 add  the following lines before line 84 and 109

 

SCALAPACK_LDFLAGS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential \

           -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -Wl,-rpath,$MKLROOT/lib/intel64" \

SCALAPACK_FCFLAGS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential \

               -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -I$MKLROOT/include/intel64/lp64"

备注2:gcc最好用cp2k自带的安装



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