Cp2k

使用Intel 2017编译器,

source /opt/longrun/intel2017/parallel_studio_xe_2017.5.061/psxevars.sh

libint下载

tar zxvf libint-1.1.5.tar.gz && cd libint-1.1.5 && ./configure CC=icc CXX=icpc FC=ifort --prefix=/opt/longrun/libint-1.1.5 --enable-deriv && make -j 16 && make install

libxc下载

tar zxvf libxc-2.2.3.tar.gz && cd /opt/longrun/libxc-2.2.3 && ./configure CC=icc CXX=icpc FC=ifort --prefix=/opt/longrun/libxc-2.2.3/sbin && make -j 16 && make install

cp2k下载

tar zxvf cp2k-4.1.0.tar.gz && cd /opt/longrun/cp2k-4.1.0/makefiles && make -j 16 ARCH=Linux-x86-64-intel-host VERSION=popt LIBINTROOT=/opt/longrun/libint-1.1.5/sbin LIBXCROOT=/opt/longrun/libxc-2.2.3/sbin MKL_STATIC=2

参考了cp2k编译安装教程