给老爷机离线安装CP2K-2022.2的笔记

冰释之川 · 发表于 Post on 2022-11-11 09:35:39

本帖最后由冰释之川于 2023-3-5 18:16 编辑

由于北京科音的CP2K培训班马上就要开办了，这两天本人抽空把集群里的CP2K-9.1升级到最新版的CP2K-2022.2。

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。

本笔记涉及到的软件包(cp2k-2022.2)下载地址：
链接：https://pan.baidu.com/s/1fj9i-Wu1PVHAy8dCmQvJqA?pwd=1rjy
提取码：1rjy

cp2k-2023.1安装包与依赖库(安装流程与cp2k-2022.2的安装流程一模一样)下载地址：
链接：https://pan.baidu.com/s/1OAF3XtCFtFNhpMe3EOpgZQ?pwd=b5c7
提取码：b5c7

夸克网盘下载地址：链接：https://pan.quark.cn/s/890fe6775a11
提取码：K76R

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：https://mp.weixin.qq.com/s/cugih07DXpRNo0hXkBd_LQ
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_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_gcc_9.3.0.sh

复制代码

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

复制代码

这里附上install_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9.3.0
#wget https://www.mpfr.org/mpfr-current/mpfr-4.1.0.tar.gz
#wget http://mirrors.nju.edu.cn/gnu/mpc/mpc-1.2.0.tar.gz
#wget http://mirrors.nju.edu.cn/gnu/gcc/gcc-9.3.0/gcc-9.3.0.tar.gz
#wget https://ftp.gnu.org/pub/gnu/gmp/gmp-6.2.0.tar.bz2
if [[ -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" ]] ;then
true
else
echo "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."
exit 1
fi
#gcc1=`gcc -dumpversion | awk '{split($0,a,"."); print a[1]}'`
#if [ $gcc1 -gt 9 ];then
# echo "GCC version is higher than 9, no need to install gcc-9"
# exit 1
#fi
read -p "Input installation directory for 9.3.0--->" gcc9dir
# gcc9dir=/home/yjy/softwares/gcc9/
if [ ! -n "$gcc9dir" ]; then
echo "Wrong: not a valid directory";
exit 1
fi
mkdir -p $gcc9dir
if [ ! -d "$gcc9dir" ]; then
echo "Wrong: no permission or not a valid directory."
exit 1
fi
read -p "To use 9.3.0 after installation: source $gcc9dir/env.sh hit ENTER to continue!" ok
function install_needed(){
echo "installing gmp ..."
tar -jxvf gmp-6.2.0.tar.bz2
cd gmp-6.2.0
CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/gmp-6.2.0
make
make install
export GMP_HOME=$gcc9dir/gmp-6.2.0
export PATH=$GMP_HOME/bin:$PATH
export LD_LIBRARY_PATH=$GMP_HOME/lib:$LD_LIBRARY_PATH
export INCLUDE=$GMP_HOME/include:$INCLUDE
cd ../
rm -rf gmp-6.2.0
echo "installing mpfr ..."
tar -zxvf mpfr-4.1.0.tar.gz
cd mpfr-4.1.0
CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/mpfr-4.1.0 --with-gmp=$GMP_HOME
make
make install
export MPFR_HOME=$gcc9dir/mpfr-4.1.0
export PATH=$MPFR_HOME/bin:$PATH
export LD_LIBRARY_PATH=$MPFR_HOME/lib:$LD_LIBRARY_PATH
export INCLUDE=$MPFR_HOME/include:$INCLUDE
cd ../
rm -rf mpfr-4.1.0
echo "installing mpc ..."
tar -zxvf mpc-1.2.0.tar.gz
cd mpc-1.2.0
CC=gcc CXX=g++ ./configure --prefix=$gcc9dir/mpc-1.2.0 --with-gmp=$GMP_HOME --with-mpfr=$MPFR_HOME
make
make install
export MPC_HOME=$gcc9dir/mpc-1.2.0
export PATH=$MPC_HOME/bin:$PATH
export LD_LIBRARY_PATH=$MPC_HOME/lib:$LD_LIBRARY_PATH
export INCLUDE=$MPC_HOME/include:$INCLUDE
cd ../
rm -rf mpc-1.2.0
}
install_needed
#to prevent LIBRARY_PATH containing the current directory
unset LIBRARY_PATH
echo "installing gcc-9 ..."
tar -zxvf gcc-9.3.0.tar.gz
cd gcc-9.3.0
CC=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++,fortran
make
make install
export GCC_HOME=$gcc9dir/gcc-9.3.0
export PATH=$GCC_HOME/bin:$PATH
export LD_LIBRARY_PATH=$GCC_HOME/lib:$GCC_HOME/lib64:$LD_LIBRARY_PATH
export INCLUDE=$GCC_HOME/include:$INCLUDE
cd ../
rm -rf gcc-9.3.0
echo "export GMP_HOME=$gcc9dir/gmp-6.2.0" >> $gcc9dir/env.sh
echo 'export PATH=$GMP_HOME/bin:$PATH' >> $gcc9dir/env.sh
echo 'export LD_LIBRARY_PATH=$GMP_HOME/lib:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
echo 'export INCLUDE=$GMP_HOME/include:$INCLUDE' >> $gcc9dir/env.sh
echo "export MPFR_HOME=$gcc9dir/mpfr-4.1.0" >> $gcc9dir/env.sh
echo 'export PATH=$MPFR_HOME/bin:$PATH' >> $gcc9dir/env.sh
echo 'export LD_LIBRARY_PATH=$MPFR_HOME/lib:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
echo 'export INCLUDE=$MPFR_HOME/include:$INCLUDE' >> $gcc9dir/env.sh
echo "export MPC_HOME=$gcc9dir/mpc-1.2.0" >> $gcc9dir/env.sh
echo 'export PATH=$MPC_HOME/bin:$PATH' >> $gcc9dir/env.sh
echo 'export LD_LIBRARY_PATH=$MPC_HOME/lib:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
echo 'export INCLUDE=$MPC_HOME/include:$INCLUDE' >> $gcc9dir/env.sh
echo "export GCC_HOME=$gcc9dir/gcc-9.3.0/" >> $gcc9dir/env.sh
echo 'export PATH=$GCC_HOME/bin:$PATH' >> $gcc9dir/env.sh
echo 'export LD_LIBRARY_PATH=$GCC_HOME/lib:$GCC_HOME/lib64:$LD_LIBRARY_PATH' >> $gcc9dir/env.sh
echo 'export INCLUDE=$GCC_HOME/include:$INCLUDE' >> $gcc9dir/env.sh
# gcc-9.3.0 in ~/.bashrc
#source /home/yjy/softwares/gcc9/env.sh
echo
echo "###### Installation completed ! ######"
echo

复制代码

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 -xvf cp2k-2022.2.tar.bz2

复制代码

(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/
mkdir build
cd ..

复制代码

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：

source ~/softwares/gcc9/env.sh
./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=install --with-plumed=install --with-gcc=system --with-intel=no

复制代码

你会看到如下编译信息：

MPI is detected and it appears to be OpenMPI
Compiling with 32 processes.
==================== Finding GCC from system paths ====================
path to gcc is /home/yjy/softwares/gcc9//gcc-9.3.0//bin/gcc
path to g++ is /home/yjy/softwares/gcc9//gcc-9.3.0//bin/g++
path to gfortran is /home/yjy/softwares/gcc9//gcc-9.3.0//bin/gfortran
Found include directory /usr/include
Found lib directory /home/yjy/softwares/gcc9/gcc-9.3.0/lib64
Step gcc took 0.00 seconds.
Step intel took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
OpenBLAS-0.3.20.tar.gz is found
OpenBLAS detected LIBCORE = zen
OpenBLAS detected ARCH = x86_64
==================== Installing CMake ====================
cmake-3.22.1-linux-x86_64.sh is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/cmake-3.22.1
Step cmake took 1146.00 seconds.
==================== Installing OpenMPI ====================
openmpi-4.1.1.tar.gz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1
Found directory /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin
Found directory /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/lib
Found directory /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/include
mpirun is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpirun
mpicc is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpicc
mpicxx is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpicxx
mpif90 is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openmpi-4.1.1/bin/mpif90
Step openmpi took 1490.00 seconds.
==================== Installing OpenBLAS ====================
OpenBLAS-0.3.20.tar.gz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/openblas-0.3.20
Step openblas took 351.00 seconds.
==================== Installing FFTW ====================
fftw-3.3.10.tar.gz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/fftw-3.3.10
Step fftw took 202.00 seconds.
==================== Installing LIBINT ====================
libint-v2.6.0-cp2k-lmax-5.tgz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5
Step libint took 1553.00 seconds.
==================== Installing LIBXC ====================
libxc-5.2.3.tar.gz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxc-5.2.3
Step libxc took 251.00 seconds.
==================== Installing Libxsmm ====================
libxsmm-1.17.tar.gz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libxsmm-1.17
Step libxsmm took 81.00 seconds.
==================== Installing ScaLAPACK ====================
scalapack-2.1.0.tgz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/scalapack-2.1.0
Step scalapack took 139.00 seconds.
==================== Installing COSMA ====================
COSMA-v2.5.1.tar.gz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/COSMA-2.5.1
Step cosma took 75.00 seconds.
==================== Installing ELPA ====================
elpa-2021.11.002.tar.gz is found
patching file nvcc_wrap
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/elpa-2021.11.002/cpu
Step elpa took 605.00 seconds.
Step ptscotch took 0.00 seconds.
Step superlu took 1.00 seconds.
Step pexsi took 0.00 seconds.
Step quip took 0.00 seconds.
==================== Installing gsl ====================
gsl-2.7.tar.gz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/gsl-2.7
Step gsl took 144.00 seconds.
==================== Installing PLUMED ====================
plumed-src-2.8.0.tgz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/plumed-2.8.0
Step plumed took 225.00 seconds.
Step hdf5 took 0.00 seconds.
Step libvdwxc took 0.00 seconds.
==================== Installing spglib ====================
spglib-1.16.2.tar.gz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/spglib-1.16.2
Step spglib took 9.00 seconds.
==================== Installing libvori ====================
libvori-220621.tar.gz is found
Installing from scratch into /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/libvori-220621
Step libvori took 62.00 seconds.
Step spfft took 0.00 seconds.
Step spla took 0.00 seconds.
Step sirius took 0.00 seconds.
==================== generating arch files ====================
arch files can be found in the /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch subdirectory
Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.ssmp
Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_static.ssmp
Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.sdbg
Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_coverage.sdbg
Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.psmp
Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local.pdbg
Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_static.psmp
Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_warn.psmp
Wrote /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/local_coverage.pdbg
========================== usage =========================
Done!
Now copy:
cp /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/arch/* to the cp2k/arch/ directory
To use the installed tools and libraries and cp2k version
compiled with it you will first need to execute at the prompt:
source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setup
To 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.

复制代码

(4)编译CP2K本体：

cp ./install/arch/* ../../arch/
source ./install/setup && cd ../..
make -j 32 ARCH=local VERSION="ssmp psmp"

复制代码

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 Nov 11 10:45:51 CST 2022"" -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.psmp
cd /home/yjy/softwares/cp2k-2022.2/exe/local; ln -sf cp2k.psmp cp2k.popt

复制代码

(5)把以下内容加入到~/.bashrc文件里：

#source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setup
export PATH=$PATH:/home/yjy/softwares/cp2k-2022.2/exe/local

复制代码

(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.sh
source /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/setup
mpirun -np 32 cp2k.popt H2O-64.inp |tee H2O-64.out

复制代码

(7)网盘CP2K-2022.2/cp2kmonitor 文件是本人编写的监控CP2K几何优化输出的脚本，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

附：cp2k-2023.1在ubuntu22-wsl1中的安装脚本[钟成老师(ggdh)亲情奉献]

#### cp2k-2023.1 在ubuntu22/wsl1中的安装
直接复制命令即可，手敲容易错。
1. 安装wsl ubuntu 22.04 版本
2. 从群附件中下载cp2k-2023.1.tar.bz2 (这个里面已经有预下载好的软件包，不要用官方版本），放桌面
3. 在桌面上shift+右键，打开命令行，启动wsl，把cp2k-2023.1.tar.bz2拷贝到家目录
```
wsl
cp cp2k-2023.1.tar.bz2 ~
cd ~
```
4. 安装gcc和cmake，并确认gcc版本是gcc version 11.3.0 (Ubuntu 11.3.0-1ubuntu1~22.04)
```
sudo apt-get update
sudo apt install build-essential cmake
gcc -v
```
5. 解压缩并安装ubuntu补丁
```
tar -jxvf cp2k-2023.1.tar.bz2
cd cp2k-2023.1/tools/toolchain
sudo sh install_requirements_ubuntu.sh
```
6. 安装
```
./install_cp2k_toolchain.sh --with-openmpi=install --with-cmake=system --with-gcc=system --with-sirius=no
```
7. 如果第6步出现错误，运行下面的命令，否则，略过此步，跳到第8步
```
rm -rf ./install/*
rm -rf ./build/*/
./install_cp2k_toolchain.sh --with-openmpi=install --with-cmake=system --with-gcc=system --with-sirius=no --target-cpu=generic
```
8. 编译程序本体（下面第三行命令，可能需要1小时左右）
```
cp ~/cp2k-2023.1/tools/toolchain/install/arch/* ~/cp2k-2023.1/arch/
cd ~/cp2k-2023.1
make -j ARCH=local VERSION="ssmp psmp"
```
9. 设置环境变量（下面4行命令一起复制粘贴即可）
```
echo "source ~/cp2k-2023.1/tools/toolchain/install/setup" >> ~/.bashrc
echo 'export PATH=~/cp2k-2023.1/exe/local:$PATH' >> ~/.bashrc
echo 'export CP2K_DATA_DIR=~/cp2k-2023.1/data' >> ~/.bashrc
source ~/.bashrc
```
10. 测试一下，下面的-np 4和OMP_NUM_THREADS=4可以改成电脑实际的物理核数。
```
cd ~/cp2k-2023.1/benchmarks/QS
mpirun -np 4 cp2k.popt H2O-32.inp
export OMP_NUM_THREADS=4
cp2k.ssmp H2O-32.inp
```
每次测试完成后，在最后找到类似如下的行：
```
------------------------------------------------------------------------
- -
- T I M I N G - - -
------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.016 0.016 44.940 44.940
qs_mol_dyn_low 1 2.0 0.002 0.002 44.754 44.754
qs_forces 11 3.9 0.001 0.001 44.727 44.727
qs_energies 11 4.9 0.000 0.000 40.268 40.268
```
其中CP2K哪一行的右边就是运行时间，我13900k的台式机，第一个测试时间是44秒，第二个测试是45秒
11. 打开文件夹
可能有小伙伴不知道怎么在windows中打开wsl系统下的文件夹，在命令行中输入下面的命令即可
```
explorer.exe .
```

复制代码

下载链接：https://pan.baidu.com/s/1Xdy-cJDI8gU-MhLzbTiN0Q?pwd=sb5o
提取码：sb5o

sjzxbe · 发表于 Post on 2025-5-30 10:20:26

# 删除损坏文件
rm -f cmake-3.22.1-linux-x86_64.sh
在linux下从备用地址 https://cmake.org/files/v3.22/cmake-3.22.1-linux-x86_64.sh 下载后，可以正常使用了。，
也可能是原来从windows 下载，再复制到linux所致。

sjzxbe · 发表于 Post on 2025-5-30 09:30:49

sjzxbe 发表于 2025-5-30 09:28
Yuan老师好，按您的方法安装 CP2K2022.2。
(1)系统为Centos 7.9
(2)按提供的方法，安装了gcc-9.3.0

/bin/sh cmake-${cmake_ver}-${cmake_arch}.sh --prefix=${pkg_install_dir} --skip-license > install.log 2>&1 || tail -n ${LOG_LINES} install.log

属于未解压开,缺少什么程序呢？

sjzxbe · 发表于 Post on 2025-5-30 09:28:29

Yuan老师好，按您的方法安装 CP2K2022.2。
(1)系统为Centos 7.9
(2)按提供的方法，安装了gcc-9.3.0
(3) 在进行此步时 ./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=install --with-plumed=install --with-gcc=system --with-intel=no
涉及软件包(cp2k-2022.2)，均下载您提供的Baidu网盘。
在 cmake 部分出现下面问题：
==================== Installing CMake ====================
cmake-3.22.1-linux-x86_64.sh is found
Installing from scratch into /opt/cp2k/cp2k-2022.2/tools/toolchain/install/cmake-3.22.1
CMake Installer Version: 3.22.1, Copyright (c) Kitware
This is a self-extracting archive.
The archive will be extracted to: /opt/cp2k/cp2k-2022.2/tools/toolchain/install/cmake-3.22.1

Using target directory: /opt/cp2k/cp2k-2022.2/tools/toolchain/install/cmake-3.22.1
Extracting, please wait...

gzip: stdin: invalid compressed data--format violated
pax: Tar file too small (amount: 0 bytes).
pax: Unexpected EOF on input.
pax: Cannot recover from error - exiting.
Problem unpacking the cmake-3.22.1-linux-x86_64
Step cmake took 0.00 seconds.

gzip，unzip等均有安装。袁老师，此问题怎样解决下？

876449830 · 发表于 Post on 2025-2-16 20:18:54

楼主，我按照帖子编译到CP2K本体这里，报错如下，这是为什么喔，还请大佬指点一下，谢谢

/sh3/ysuanbase/home/yeesuan14658/NBUT/app/CP2K/cp2k-2022.2/src/libint_wrapper.F:31:8:

31 | USE libint_f, ONLY: &
   |       1
Fatal Error: Cannot open module file 'libint_f.mod' for reading at (1): No such file or directory
compilation terminated.
make[3]: *** [libint_wrapper.o] Error 1
make[3]: *** Waiting for unfinished jobs....

make[3]: *** wait: No child processes.  Stop.
make[2]: *** [all] Error 2
make[1]: *** [ssmp] Error 2
make[1]: *** Waiting for unfinished jobs....
make[3]: *** wait: No child processes.  Stop.
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make: *** [all] Error 2

jwzdga · 发表于 Post on 2024-12-26 11:06:13

请问老师，我已经完成了gcc的编译工作，并且在然后在toolchain文件夹中运行命令：
./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=install --with-plumed=install
并且安装了部分依赖，但是在安装libint-v2.6.0开始出现问题报错，具体如图所示。请问一下该如何解决

neocc · 发表于 Post on 2024-8-19 22:55:57

用install_gcc_9.3.0.sh 安装gcc-930的时候有报错，请问应该如何修改？

configure: error: Building GCC requires GMP 4.2+, MPFR 2.4.0+ and MPC 0.8.0+.
Try the --with-gmp, --with-mpfr and/or --with-mpc options to specify
their locations.  Source code for these libraries can be found at
their respective hosting sites as well as at
ftp://gcc.gnu.org/pub/gcc/infrastructure/.  See also
http://gcc.gnu.org/install/prerequisites.html for additional info.  If
you obtained GMP, MPFR and/or MPC from a vendor distribution package,
make sure that you have installed both the libraries and the header
files.  They may be located in separate packages.
make: *** No targets specified and no makefile found.  Stop.
make: *** No rule to make target 'install'.  Stop.

######  Installation completed !  ######

logzzz · 发表于 Post on 2024-4-27 12:07:36

876449830 发表于 2024-4-27 10:33
楼主测试了cp2k-2024.1么？我按照这个步骤第一步就开始报错

无效发言，你好歹把你报的什么错发出来啊。

876449830 · 发表于 Post on 2024-4-27 10:33:14

楼主测试了cp2k-2024.1么？我按照这个步骤第一步就开始报错

xianggelihai · 发表于 Post on 2024-4-15 14:45:40

请问我编译gcc的时候出现了这个error 应该怎么解决呢

zhangs · 发表于 Post on 2024-4-13 15:02:56

显示内容

zhangs · 发表于 Post on 2024-4-13 15:01:07

./install_online_gcc_9.3.0.sh
这一步已经3个小时了还没结束正常吗？

冰释之川 · 发表于 Post on 2024-3-19 13:59:54

Cara 发表于 2024-3-8 17:54
老师，请教一个新的问题，我在安装和激活gcc9.3.0之后，安装CP2K2024.1的依赖库时，报错C++ compiler can ...

对CP2K2024.1编译前，先激活gcc9.3的环境，然后用gcc --version查看是否成功激活，成功激活后再继续编译

Cara · 发表于 Post on 2024-3-8 17:54:45

冰释之川发表于 2024-3-8 15:57
往上翻一下，看看有没有报错信息

老师，请教一个新的问题，我在安装和激活gcc9.3.0之后，安装CP2K2024.1的依赖库时，报错C++ compiler cannot create executables。查看gcc版本好像和安装的9.3.0的版本不符合，请问这个问题可以如何解决？我的linux是release 7.9.2009

Cara · 发表于 Post on 2024-3-8 16:13:04

冰释之川发表于 2024-3-8 15:57
往上翻一下，看看有没有报错信息

抱歉老师，是我的问题，我没有仔细检查。文件夹命名混乱，在上一级目录发现了env.sh文件，问题解决了。

		自动登录 Automatic login	找回密码 Forget password
密码 Password			注册 Register

[CP2K] 给老爷机离线安装CP2K-2022.2的笔记

评分 Rate

浏览过的版块