本次部署CP2K采用全离线方式安装(集群上安装居然没法自动下载工具链，太坑爹了。。我暂时没工夫调查原因，先pass了)。注意，安装CP2K-2022.2需要GCC 8以上的支持，老系统的小伙伴，需要额外安装新版gcc。
安装过程涉及到的软件包下载地址：
链接：https://pan.baidu.com/s/1fj9i-Wu1PVHAy8dCmQvJqA?pwd=1rjy
提取码：1rjy
参考博文：
1.GCC一键安装/升级脚本参考(白嫖)学术之友公众号的Tamas分享的脚本。
2. CP2K安装过程参考(照搬)《CP2K第一性原理程序在CentOS中的简易安装方法》：http://sobereva.com/586
一、安装GCC 9.3 (不需要的同学直接忽视掉这一部分的安装)
(1) 进入CP2K-2022.2/gcc_install目录，直接运行install_online_gcc_9.3.0.sh，这里安装gcc所需的4个工具包已经在同一目录下了，所以不需要再联网下载。
./install_online_gcc_9.3.0.sh
这个脚本特别傻瓜，全程不需要人为干涉，你只需要设置一下gcc的安装位置即可，在这里，我把gcc安装在/home/yjy/softwares/gcc9/目录下。
(2) 最后需要记住的是如何激活gcc，那就是
source~/softwares/gcc9/env.sh
这里附上install_online_gcc_9.3.0.sh里的代码供大家参考：
!/bin/bash来自学术之友公众号的Tamas，我把7.1.0改成了9.3.0wget https://www.mpfr.org/mpfr-current/mpfr-4.1.0.tar.gzwget http://mirrors.nju.edu.cn/gnu/mpc/mpc-1.2.0.tar.gzwget http://mirrors.nju.edu.cn/gnu/gcc/gcc-9.3.0/gcc-9.3.0.tar.gzwget https://ftp.gnu.org/pub/gnu/gmp/gmp-6.2.0.tar.bz2if[[ -f"mpfr-4.1.0.tar.gz"]]&&[[ -f"mpc-1.2.0.tar.gz"]]&&[[ -f"gcc-9.3.0.tar.gz"]]&&[[ -f"gmp-6.2.0.tar.bz2"]];thentrueelseecho"One of mpfr-4.1.0.tar.gz,mpc-1.2.0.tar.gz,gmp-6.2.0.tar.bz2,gcc-9.3.0.tar.gz is missing."exit1figcc1=`gcc -dumpversion | awk{split($0,a,"."); print a[1]}`if[$gcc1-gt9];thenecho"GCC version is higher than 9, no need to install gcc-9"exit1firead-p"Input installation directory for 9.3.0--->"gcc9dirgcc9dir=/home/yjy/softwares/gcc9/if[ ! -n"$gcc9dir"];thenecho"Wrong: not a valid directory";exit1fimkdir -p$gcc9dirif[ ! -d"$gcc9dir"];thenecho"Wrong: no permission or not a valid directory."exit1firead-p"To use 9.3.0 after installation: source$gcc9dir/env.sh hit ENTER to continue!"okfunctioninstall_needed(){echo"installing gmp ..."tar -jxvf gmp-6.2.0.tar.bz2cdgmp-6.2.0CC=gcc CXX=g++ ./configure--prefix=$gcc9dir/gmp-6.2.0makemake installexportGMP_HOME=$gcc9dir/gmp-6.2.0exportPATH=$GMP_HOME/bin:$PATHexportLD_LIBRARY_PATH=$GMP_HOME/lib:$LD_LIBRARY_PATHexportINCLUDE=$GMP_HOME/include:$INCLUDEcd../rm -rf gmp-6.2.0echo"installing mpfr ..."tar -zxvf mpfr-4.1.0.tar.gzcdmpfr-4.1.0CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/mpfr-4.1.0 --with-gmp=$GMP_HOMEmakemake installexportMPFR_HOME=$gcc9dir/mpfr-4.1.0exportPATH=$MPFR_HOME/bin:$PATHexportLD_LIBRARY_PATH=$MPFR_HOME/lib:$LD_LIBRARY_PATHexportINCLUDE=$MPFR_HOME/include:$INCLUDEcd../rm -rf mpfr-4.1.0echo"installing mpc ..."tar -zxvf mpc-1.2.0.tar.gzcdmpc-1.2.0CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/mpc-1.2.0 --with-gmp=$GMP_HOME--with-mpfr=$MPFR_HOMEmakemake installexportMPC_HOME=$gcc9dir/mpc-1.2.0exportPATH=$MPC_HOME/bin:$PATHexportLD_LIBRARY_PATH=$MPC_HOME/lib:$LD_LIBRARY_PATHexportINCLUDE=$MPC_HOME/include:$INCLUDEcd../rm -rf mpc-1.2.0}install_neededto prevent LIBRARY_PATH containing the current directoryunsetLIBRARY_PATHecho"installing gcc-9 ..."tar -zxvf gcc-9.3.0.tar.gzcdgcc-9.3.0CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/gcc-9.3.0 --with-gmp=$GMP_HOME--with-mpfr=$MPFR_HOME--with-mpc=$MPC_HOME--disable-multilib --enable-languages=c,c++,fortranmakemake installexportGCC_HOME=$gcc9dir/gcc-9.3.0exportPATH=$GCC_HOME/bin:$PATHexportLD_LIBRARY_PATH=$GCC_HOME/lib:$GCC_HOME/lib64:$LD_LIBRARY_PATHexportINCLUDE=$GCC_HOME/include:$INCLUDEcd../rm -rf gcc-9.3.0echo"export GMP_HOME=$gcc9dir/gmp-6.2.0">>$gcc9dir/env.shechoexport PATH=$GMP_HOME/bin:$PATH>>$gcc9dir/env.shechoexport LD_LIBRARY_PATH=$GMP_HOME/lib:$LD_LIBRARY_PATH>>$gcc9dir/env.shechoexport INCLUDE=$GMP_HOME/include:$INCLUDE>>$gcc9dir/env.shecho"export MPFR_HOME=$gcc9dir/mpfr-4.1.0">>$gcc9dir/env.shechoexport PATH=$MPFR_HOME/bin:$PATH>>$gcc9dir/env.shechoexport LD_LIBRARY_PATH=$MPFR_HOME/lib:$LD_LIBRARY_PATH>>$gcc9dir/env.shechoexport INCLUDE=$MPFR_HOME/include:$INCLUDE>>$gcc9dir/env.shecho"export MPC_HOME=$gcc9dir/mpc-1.2.0">>$gcc9dir/env.shechoexport PATH=$MPC_HOME/bin:$PATH>>$gcc9dir/env.shechoexport LD_LIBRARY_PATH=$MPC_HOME/lib:$LD_LIBRARY_PATH>>$gcc9dir/env.shechoexport INCLUDE=$MPC_HOME/include:$INCLUDE>>$gcc9dir/env.shecho"export GCC_HOME=$gcc9dir/gcc-9.3.0/">>$gcc9dir/env.shechoexport PATH=$GCC_HOME/bin:$PATH>>$gcc9dir/env.shechoexport LD_LIBRARY_PATH=$GCC_HOME/lib:$GCC_HOME/lib64:$LD_LIBRARY_PATH>>$gcc9dir/env.shechoexport INCLUDE=$GCC_HOME/include:$INCLUDE>>$gcc9dir/env.shgcc-9.3.0 in ~/.bashrcsource /home/yjy/softwares/gcc9/env.shechoecho" Installation completed ! "echo
二、编译安装CP2K-2022.2
(1) 软件本体位于网盘CP2K-2022.2/cp2k-2022.2.tar.bz2，利用如下命令进行解压：
tar-xvfcp2k-2022.2.tar.bz2
(2) 进入解压后的目录并且创建build文件夹：
cd/home/yjy/softwares/cp2k-2022.2/tools/toolchain/mkdirbuild
然后将网盘下载的CP2K-2022.2/toolchains中的所有工具包复制到 build文件夹里。
(3) 编译部署工具链：
./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=install --with-plumed=install
会看到如下编译信息：
MPI is detected and it appears to be OpenMPICompilingwith32processes.==================== Finding GCCfromsystempaths ====================pathtogccis/home/yjy/softwares/gcc9//gcc-9.3.0//bin/gccpathtog++is/home/yjy/softwares/gcc9//gcc-9.3.0//bin/g++pathtogfortranis/home/yjy/softwares/gcc9//gcc-9.3.0//bin/gfortranFoundincludedirectory/usr/includeFoundlibdirectory/home/yjy/softwares/gcc9/gcc-9.3.0/lib64Step gcc took0.00seconds.Step intel took0.00seconds.==================== Getting proc arch infousingOpenBLAS tools ====================OpenBLAS-0.3.20.tar.gzisfoundOpenBLAS detected LIBCORE = zenOpenBLAS detected ARCH = x86_64==================== Installing CMake ====================cmake-3.22.1-linux-x86_64.shisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/cmake-3.22.1Step cmake took1146.00seconds.==================== Installing OpenMPI ====================openmpi-4.1.1.tar.gzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1Founddirectory/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/binFounddirectory/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/libFounddirectory/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/includempirunisinstalledas/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpirunmpiccisinstalledas/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpiccmpicxxisinstalledas/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpicxxmpif90isinstalledas/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpif90Step openmpi took1490.00seconds.==================== Installing OpenBLAS ====================OpenBLAS-0.3.20.tar.gzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20Step openblas took351.00seconds.==================== Installing FFTW ====================fftw-3.3.10.tar.gzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10Step fftw took202.00seconds.==================== Installing LIBINT ====================libint-v2.6.0-cp2k-lmax-5.tgzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5Step libint took1553.00seconds.==================== Installing LIBXC ====================libxc-5.2.3.tar.gzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3Step libxc took251.00seconds.==================== Installing Libxsmm ====================libxsmm-1.17.tar.gzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxsmm-1.17Step libxsmm took81.00seconds.==================== Installing ScaLAPACK ====================scalapack-2.1.0.tgzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0Step scalapack took139.00seconds.==================== Installing COSMA ====================COSMA-v2.5.1.tar.gzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/COSMA-2.5.1Step cosma took75.00seconds.==================== Installing ELPA ====================elpa-2021.11.002.tar.gzisfoundpatchingfilenvcc_wrapInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpuStep elpa took605.00seconds.Step ptscotch took0.00seconds.Step superlu took1.00seconds.Step pexsi took0.00seconds.Step quip took0.00seconds.==================== Installing gsl ====================gsl-2.7.tar.gzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7Step gsl took144.00seconds.==================== Installing PLUMED ====================plumed-src-2.8.0.tgzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0Step plumed took225.00seconds.Step hdf5 took0.00seconds.Step libvdwxc took0.00seconds.==================== Installing spglib ====================spglib-1.16.2.tar.gzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2Step spglib took9.00seconds.==================== Installing libvori ====================libvori-220621.tar.gzisfoundInstallingfromscratchinto/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621Step libvori took62.00seconds.Step spfft took0.00seconds.Step spla took0.00seconds.Step sirius took0.00seconds.==================== generating arch files ====================arch files can befoundinthe /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch subdirectoryWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.ssmpWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_static.ssmpWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.sdbgWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_coverage.sdbgWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.psmpWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.pdbgWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_static.psmpWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_warn.psmpWrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_coverage.pdbg==========================usage=========================Done!Nowcopy:cp /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/* to the cp2k/arch/ directoryTo use the installed tools and libraries and cp2k versioncompiled with it you will first need to execute at the prompt:source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setupTo build CP2K you should change directory:cd cp2k/make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg"arch files for GPU enabled CUDA versions are named "local_cuda.*"arch files for GPU enabled HIP versions are named "local_hip.*"arch files for OpenCL (GPU) versions are named "local_opencl.*"arch files for coverage versions are named "local_coverage.*"Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.It is possible to use the provided CP2K arch files as guidance.
(4) 编译CP2K本体：
cp ./install/arch/* ../../arch/source./install/setup &&cd../..make -j 32 ARCH=localVERSION="ssmp psmp"
成功编译完后会有如下信息：
/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpif90 -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops -I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/include-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20/include-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10/include-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3/include-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxsmm-1.17/include-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/COSMA-2.5.1/include-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/elpa-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7/include-I/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2/include -fbacktrace -ffree-form -fimplicit-none -std=f2008 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__COMPILE_ARCH=""local""-D__COMPILE_DATE=""Fri Nov1110:45:51CST2022""-D__COMPILE_HOST=""master""-D__COMPILE_REVISION=""git:a95ec40""-D__DATA_DIR=""/home/yjy/softwares/cp2k-2022.2/data""-Wl,--enable-new-dtags -L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxsmm-1.17/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxsmm-1.17/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/COSMA-2.5.1/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/COSMA-2.5.1/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2/lib-L/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621/lib-Wl,-rpath=/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621/lib-L/home/yjy/softwares/cp2k-2022.2/lib/local/psmp -o /home/yjy/softwares/cp2k-2022.2/exe/local/cp2k.psmp cp2k.o -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion -lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kdbt -lcp2ktas -lcp2kdbm -lcp2kgrid -lcp2kgridcpu -lcp2kgridref -lcp2kgridcommon -ldbcsrarnoldi -ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase -lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kpw_env -lcp2kinput -lcp2kpw -lcp2kgpu -lcp2kfft -lcp2kfpga -lcp2kfm -lcp2kcommon -lcp2koffload -lcp2kmpiwrap -lcp2kbase -L/home/yjy/softwares/cp2k-2022.2/lib/local/psmp/exts/dbcsr -ldbcsr -lsymspg -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas -lvori -lstdc++ -lstdc++cd/home/yjy/softwares/cp2k-2022.2/exe/local; ln -sf cp2k.psmp cp2k_shell.psmpcd/home/yjy/softwares/cp2k-2022.2/exe/local; ln -sf cp2k.psmp cp2k.popt
(5) 把以下内容加入到~/.bashrc文件里：
source/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setupexport PATH=$PATH:/home/yjy/softwares/cp2k-2022.2/exe/local
(6) 利用网盘CP2K-2022.2/test目录下的测试文件进行测试：
source~/softwares/gcc9/env.shsource/home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setupmpirun-np 4 cp2k.popt test.inp |tee test.out
(7) 网盘CP2K-2022.2/cp2kmonitor文件是本人编写的监控CP2K几何结构优化输出的脚本，感兴趣的童鞋可以给它加上可执行权限后丢到/home/yjy/softwares/cp2k-2022.2/exe/local目录里使用。具体使用方法参见：
《CP2K几何优化的监控/诊断小脚本-cp2kmonitor》
http://bbs.keinsci.com/thread-28109-1-1.html
