使用工具install_cp2k_toolchain.sh
1001 export PATH=$PATH:/home/sunlight/work/cp2k/gnu/cp2k-4.1/tools/toolchain/install/openmpi-2.0.1/bin
1002 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/sunlight/work/cp2k/gnu/cp2k-4.1/tools/toolchain/install/openmpi-2.0.1/lib
1003 which mpirun
1004 which mpif90
1005 cd ..
1006 ls
1007 ./scripts/install_fftw.sh
1008 which mpirun
1009 ./scripts/install_libxc.sh
1010 ./scripts/install_libint.sh
1011 ls
1012 which mpirun
1013 vim install_cp2k_toolchain.sh
1014 vim README_FOR_USERS
1015 pwd
1016 vim /opt/intel2016up3/mkl/bin/mklvars.sh
1017 source /opt/intel2016up3/mkl/bin/mklvars.sh intel64
1018 echo $MKLROOT
1019 ls
1020 ./install_cp2k_toolchain.sh
1021 cp /home/sunlight/work/cp2k/gnu/cp2k-4.1/tools/toolchain/install/arch/* ../../arch/
1022 source /home/sunlight/work/cp2k/gnu/cp2k-4.1/tools/toolchain/install/setup
1023 make -j 24 ARCH=local VERSION="popt"
1024 cd ../../makefiles/
1025 make -j 24 ARCH=local VERSION="popt"
1026 ls
1027 cd ../
1028 ls
1029 cd exe/local/
1030 ls
1031 ldd cp2k.popt
使用时：
export PATH=$PATH:/home/sunlight/work/cp2k/gnu/cp2k-4.1/tools/toolchain/install/openmpi-2.0.1/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/sunlight/work/cp2k/gnu/cp2k-4.1/tools/toolchain/install/openmpi-2.0.1/lib
source /opt/intel2016up3/mkl/bin/mklvars.sh intel64
source /home/sunlight/work/cp2k/gnu/cp2k-4.1/tools/toolchain/install/setup
环境变量：
