cp2k-2025.1在Debian-wsl2中的安装(附所需所有第三方库)

Stardust0831

北京科音的第四届CP2K培训班马上就要开办了，在此提供cp2k2025.1版本安装所需的文件以及在Debian-wsl2中的安装流程。
笔者能力有限，如有疏漏，欢迎指出~

本帖涉及到的软件包cp2k2025.1的下载地址（这个里面已经有预下载好的第三方库，不要用官方版本）：
链接：https://share.weiyun.com/vLh5wkzf 密码：pvh3s3
备用链接：https://pan.baidu.com/s/1PjqhQqxYHosrvoT7AZhL2w?pwd=hxp2  提取码: hxp2

参考博文：
《CP2K第一性原理程序在CentOS中的简易安装方法》：http://sobereva.com/586
《给老爷机离线安装CP2K-2022.2的笔记》http://bbs.keinsci.com/forum.php ... 33603&fromuid=58653
《离线安装CP2K2024.1》http://bbs.keinsci.com/forum.php ... 43924&fromuid=58653


1.安装Debian-wsl2
Debian 和wsl默认的Ubuntu都是很受欢迎的linux发行版。此处使用Debian的原因是由于Debian更稳定且整个系统基础核心更小。
详细安装流程见官方教程https://learn.microsoft.com/zh-cn/windows/wsl/install-manual
启用wsl功能后通过链接https://www.microsoft.com/store/apps/9MSVKQC78PK6 从Microsoft Store页面安装即可。

2.Debian换源
默认源速度较慢，此处使用清华源https://mirrors.tuna.tsinghua.edu.cn/help/debian/
当前可能会遇到无法拉取 HTTPS 源的情况，故先使用 HTTP 源并安装：

1. sudo apt install apt-transport-https ca-certificates

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随后，将/etc/apt/sources.list中的所有链接注释掉，并将下列内容写入/etc/apt/sources.list.d/debian.sources

1. Types: deb
   
2. URIs: https://mirrors.tuna.tsinghua.edu.cn/debian
   
3. Suites: bookworm bookworm-updates bookworm-backports
   
4. Components: main contrib non-free non-free-firmware
   
5. Signed-By: /usr/share/keyrings/debian-archive-keyring.gpg
   
6. 
   
7. Types: deb
   
8. URIs: https://security.debian.org/debian-security
   
9. Suites: bookworm-security
   
10. Components: main contrib non-free non-free-firmware
    
11. Signed-By: /usr/share/keyrings/debian-archive-keyring.gpg

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3.安装ninja、build-essential与cmake

1. sudo apt update && sudo apt upgrade
   
2. sudo apt install build-essential cmake

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目前Debian12默认安装的软件版本偏低，所以还需要使用下列指令安装最新的版本（该脚本仅适合Debian，其他系统可参考这篇文章）

1. touch req.sh
   
2. echo "#/bin/bash" >> req.sh
   
3. echo "cat > /etc/apt/sources.list.d/trixie.sources << EOF" >> req.sh
   
4. echo "Types: deb" >> req.sh
   
5. echo "URIs: https://mirrors.tuna.tsinghua.edu.cn/debian/" >> req.sh
   
6. echo "Suites: trixie" >> req.sh
   
7. echo "Components: main" >> req.sh
   
8. echo "Signed-By: /usr/share/keyrings/debian-archive-keyring.gpg" >> req.sh
   
9. echo "EOF" >> req.sh
   
10. echo "" >> req.sh
    
11. echo "cat > /etc/apt/preferences.d/99trixie << EOF" >> req.sh
    
12. echo "Package: *" >> req.sh
    
13. echo "Pin: release a=testing" >> req.sh
    
14. echo "Pin-Priority: 100" >> req.sh
    
15. echo "EOF" >> req.sh
    
16. echo "" >> req.sh
    
17. echo "apt update && apt install -t trixie gcc-14 g++-14 gfortran ninja-build -y" >> req.sh
    
18. echo "update-alternatives --install /usr/bin/g++ g++ /usr/bin/g++-14 60" >> req.sh
    
19. echo "update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-14 60" >> req.sh
    
20. sudo bash req.sh

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检查gcc版本为14.2.0，ninja版本为1.12.1

1. gcc --version
   
2. ninja --version

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4.下载本贴所给出的“cp2k-2025.1.tgz”并拷贝到家目录
在压缩包所在文件夹shift+右键，打开命令行，启动wsl

1. wsl -d Debian
   
2. cp cp2k-2025.1.tgz ~
   
3. cd ~

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也可以在命令行中输入下面的命令在windows中直接打开wsl系统下的文件夹

1. explorer.exe .

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5.解压缩并安装补丁

1. tar -zxvf cp2k-2025.1.tgz
   
2. cd  cp2k-2025.1/tools/toolchain
   
3. sudo sh install_requirements_ubuntu.sh

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6.安装CP2K依赖的库

1. ./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=install --with-plumed=install --with-gcc=system --with-ninja=system --with-dftd4

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从CP2K 2024.2开始支持了DFT-D4色散校正，这种校正的常识见《DFT-D4色散校正的简介与使用》（http://sobereva.com/464）。想用DFT-D4的话必须再额外带上--with-ninja --with-dftd4。

2025-4-2更新：
这一步安装时可能由于无法链接到github仓库导致DFT-D4安装报错，如果出现此报错，使用这个DFT-D4的压缩包来替换cp2k-2025.1\tools\toolchain\build中原有的官方的DFT-D4压缩包： dftd4-3.6.0.tar.gz (381.9 KB, 下载次数 Times of downloads: 206)

2025-4-2 18:30 上传 Uploaded

点击下载
Click to download

然后再次运行上面这条指令即可解决这一问题。（如果已经在编译DFT-D4的过程中遇到报错，需要先删掉tools\toolchain\install目录下的dftd4-3.6.0文件夹再重装）
参考文章：CP2K-2025.1安装


看到如下编译信息后代表工具链已经安装完毕：
========================== usage =========================
Done!
Now copy:
  cp /home/xjc/cp2k-2025.1/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/xjc/cp2k-2025.1/tools/toolchain/install/setup
To build CP2K you should change directory:
  cd cp2k/
  make -j 16 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.


7.编译CP2K本体

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

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8.设置环境变量

1. echo "source ~/cp2k-2025.1/tools/toolchain/install/setup" >> ~/.bashrc
   
2. echo 'export PATH=~/cp2k-2025.1/exe/local:$PATH' >> ~/.bashrc
   
3. echo 'export CP2K_DATA_DIR=~/cp2k-2025.1/data'   >> ~/.bashrc
   
4. source ~/.bashrc

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9.测试

1. cd ~/cp2k-2025.1/benchmarks/QS
   
2. mpirun -np 4 cp2k.popt H2O-32.inp

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可以通过输出文件中类似的行确认当前已顺利安装CP2K version 2025.1：
CP2K| version string:                                       CP2K version 2025.1
CP2K| source code revision number:                                  git:9635df4
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel scalapack mpi_f08
CP2K|             cosma xsmm plumed2 spglib libvori libbqb
CP2K| is freely available from                            https://www.cp2k.org/
CP2K| Program compiled at                       Tue Mar  4 03:30:52 PM CST 2025
CP2K| Program compiled on                                       DESKTOP-3JUMACD
CP2K| Program compiled for                                                local
CP2K| Data directory path                            /home/xjc/cp2k-2025.1/data
CP2K| Input file name                                                H2O-32.inp


注：此处可能会有一个warning，翻阅日志发现是 *** WARNING in qs_scf.F:609 :: SCF run NOT converged ***，是scf不收敛问题，与cp2k安装本身无关。

注2：使用WSL时，不需要每次都把cp2k输入文件放进虚拟机内部再跑，可以在windows里建个文件夹如（D:\dft\test）,直接对应与wsl里的/mnt/d/dft/test目录，wsl里cd到对应路径后运行cp2k，产生的文件也会直接在windows的目录，文件管理会更方便，也减小了虚拟机的硬盘占用、便于虚拟机备份。



最后，祝卢天老师的cp2k培训班越办越好~

3月5日更新：
提供了由Multiwfn生成的水分子在PBE-D4/DZVP-MOLOPT-SR-GTH级别下的单点计算文件，用于测试DFT-D4功能。
H2O_dft-d4.zip (14.23 KB, 下载次数 Times of downloads: 76)

2025-3-5 02:13 上传 Uploaded

点击下载
Click to download

sobereva

好。我在给学员的安装说明里会提及此帖

funok

非常感谢大佬的分享，参考大佬的分享成功安装了2025.1。但是，我有个疑问想请教下大佬，就是libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz这个包大佬是在哪里下载的？我在https://www.cp2k.org/static/downloads/这个网站和toolchain脚本中的install_libxsmm.sh中指定的链接中都没有找到这个包。

Stardust0831

funok 发表于 2025-3-7 13:46
非常感谢大佬的分享，参考大佬的分享成功安装了2025.1。但是，我有个疑问想请教下大佬，就是libxsmm-e0c4a2 ...

我没有刻意去下载，看了看我这边的日志，应该是从https://github.com/libxsmm/libxs ... 7bd92c715bec.tar.gz

1. ==================== Installing Libxsmm ====================
   
2. wget  --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz
   
3. ERROR: (./scripts/stage4/install_libxsmm.sh) failed to download https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz
   
4. wget  --quiet https://github.com/libxsmm/libxsmm/archive/e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz
   
5. libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK
   
6. Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok
   
7. Installing from scratch into /home/xjc/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec
   
8. Step libxsmm took 282.00 seconds.

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funok

Stardust0831 发表于 2025-3-7 18:54
我没有刻意去下载，看了看我这边的日志，应该是从https://github.com/libxsmm/libxsmm/archive/e0c4a2389 ...

感谢大佬的回复。

Stardust0831

坛友@fffff  提醒我说默认从官网下的gz包没有include目录。
此时，尝试将这个压缩包中的文件放在cp2k-2025.1\tools\toolchain\build\dftd4-3.6.0文件夹中，这里的文件应该是全的
链接: https://pan.baidu.com/s/1Qp0EwipUxlY-25Rc6Ha7IQ?pwd=zri6 提取码: zri6

2025-4-1日更新：该文件无需下载了。放到build目录并不能解决这一问题。请下载后续回帖中给出的install下的dftd4文件，放到cp2k-2025.1\tools\toolchain\install\dftd4-3.6.0文件夹中。
已在多台debian-wsl2系统的设备上测试过，可以顺利使用dft-d4。如果重复时遇到问题，可以在帖子下面留言与我联系。

fffff

Stardust0831 发表于 2025-3-31 19:15
坛友@fffff  提醒我说默认从官网下的gz包没有include目录。
此时，尝试将这个压缩包中的文件放在cp2k-2025 ...

老师您好，解压后的文件也需要放在cp2k-2025.1\tools\toolchain\install目录下，编译cp2k依赖库时才可以被识别到，只放在build目录似乎不可以

Stardust0831

fffff 发表于 2025-3-31 22:24
老师您好，解压后的文件也需要放在cp2k-2025.1\tools\toolchain\install目录下，编译cp2k依赖库时才可以 ...

现在可以识别到么？因为我在实际编译过程中没有遇到这一报错，无法判断具体情况。
这是我install目录下的DFT-D4，你试试直接放过去：链接: https://pan.baidu.com/s/1hYpyQ4BxEVTo9O8se3uZSA?pwd=9nqe 提取码: 9nqe

也可以单独编译好DFT-D4，然后--with-dftd4=system

2025-4-1更新：
已在Debian-wsl2中测试过直接将上述压缩包中的文件解压并放到install目录，可以顺利编译，且DFT-D4可以正常使用。

2025-4-2更新：
对这一问题，应优先尝试使用正文中给出的dftd4-3.6.0.tar.gz压缩包。

阿百a

感谢博主提供的方案 我也遇到了dftd4实际编译的时候无法识别的问题如下图，尝试上述办法没有解决 我在./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=install --with-plumed=install --with-gcc=system --with-ninja=system --with-dftd4设置了dftd4=no顺利编译成功 不知道是哪里的问题直接复制博主是文件不太行，提示另外一个报错，如图2. 作为初学者还有一个问题，dftd4这个功能不安装也没有影响？

Stardust0831

阿百a 发表于 2025-4-10 11:57
感谢博主提供的方案 我也遇到了dftd4实际编译的时候无法识别的问题如下图，尝试上述办法没有解决 我在./ins ...

如果不需要dft-d4，就直接删去--with-ninja=system --with-dftd4。
DFT-D4是2025版本的新功能，不装的话也可以用之前版本的色散矫正（比如DFT-D3(BJ)）

第二个报错疑似是cp2k安装失败后没有删残留的文件，直接再次安装了。
我来远程看看具体什么情况，私信发我一下联系方式。

阿百a

Stardust0831 发表于 2025-4-10 13:15
如果不需要dft-d4，就直接删去--with-ninja=system --with-dftd4。
DFT-D4是2025版本的新功能，不装的话 ...

已经解决问题 发现是dfdt4安装报错原来的文件没有删除干净的原因 重新开了一个linux系统解决问题 成功通过测试 另外在安装的过程中发现这个安装过程很吃内存 工位电脑配置低的 可能会经常报错 甚至安装失败.感谢博主的耐心解答与帮助

Stardust0831

在坛友@阿百a 的电脑上测试了DFT-D4的安装，使用2025年4月2日更新的压缩包可以顺利完成安装，与我这边的测试结果一致。安装时录有视频，如果有需要查看视频，可以在帖子下面留言联系我。
这是编译第三方库的日志，程序测试过可以正常使用：

1. wjk@DESKTOP-O4R69LO:~/cp2k-2025.1/tools/toolchain$ ./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=install --with-plumed=install --with-gcc=system --with-ninja=system --with-dftd4
   
2. WARNING: (./install_cp2k_toolchain.sh, line 365) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested).
   
3. Compiling with 64 processes for target native.
   
4. ==================== Finding GCC from system paths ====================
   
5. path to gcc is /usr/bin/gcc
   
6. path to g++ is /usr/bin/g++
   
7. path to gfortran is /usr/bin/gfortran
   
8. GCC compiler version 14.2.0 found
   
9. Found include directory /usr/include
   
10. Step gcc took 0.00 seconds.
    
11. Step intel took 0.00 seconds.
    
12. Step amd took 0.00 seconds.
    
13. ==================== Getting proc arch info using OpenBLAS tools ====================
    
14. OpenBLAS-0.3.28.tar.gz is found
    
15. /usr/bin/ld: warning: /tmp/ccyPh1AR.o: missing .note.GNU-stack section implies executable stack
    
16. /usr/bin/ld: NOTE: This behaviour is deprecated and will be removed in a future version of the linker
    
17. OpenBLAS detected LIBCORE = skylakex
    
18. OpenBLAS detected ARCH    = x86_64
    
19. ==================== Installing CMake ====================
    
20. cmake-3.31.2-linux-x86_64.sh is found
    
21. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/cmake-3.31.2
    
22. Step cmake took 2.00 seconds.
    
23. ==================== Finding Ninja from system paths ====================
    
24. path to ninja is /usr/bin/ninja
    
25. Step ninja took 0.00 seconds.
    
26. ==================== Installing OpenMPI ====================
    
27. openmpi-5.0.6.tar.bz2 is found
    
28. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6
    
29. Found directory /home/wjk/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin
    
30. Found directory /home/wjk/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/lib
    
31. Found directory /home/wjk/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include
    
32. mpiexec is installed as /home/wjk/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpiexec
    
33. mpicc is installed as /home/wjk/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc
    
34. mpicxx is installed as /home/wjk/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicxx
    
35. mpifort is installed as /home/wjk/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpifort
    
36. Step openmpi took 626.00 seconds.
    
37. ==================== Installing OpenBLAS ====================
    
38. OpenBLAS-0.3.28.tar.gz is found
    
39. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28
    
40. Installing OpenBLAS library for target SKYLAKEX
    
41. Step openblas took 134.00 seconds.
    
42. ==================== Installing FFTW ====================
    
43. fftw-3.3.10.tar.gz is found
    
44. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10
    
45. Step fftw took 79.00 seconds.
    
46. ==================== Installing LIBINT ====================
    
47. libint-v2.6.0-cp2k-lmax-5.tgz is found
    
48. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5
    
49. Step libint took 442.00 seconds.
    
50. ==================== Installing LIBXC ====================
    
51. libxc-7.0.0.tar.bz2 is found
    
52. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0
    
53. Step libxc took 1373.00 seconds.
    
54. ==================== Installing LIBGRPP ====================
    
55. libgrpp-main-20231225.zip is found
    
56. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225
    
57. Step libgrpp took 18.00 seconds.
    
58. ==================== Installing Libxsmm ====================
    
59. libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz is found
    
60. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec
    
61. Step libxsmm took 23.00 seconds.
    
62. ==================== Installing ScaLAPACK ====================
    
63. scalapack-2.2.1.tgz is found
    
64. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/scalapack-2.2.1
    
65. Step scalapack took 62.00 seconds.
    
66. ==================== Installing COSMA ====================
    
67. COSMA-v2.6.6.tar.gz is found
    
68. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6
    
69. Step cosma took 54.00 seconds.
    
70. ==================== Installing ELPA ====================
    
71. elpa-2024.05.001.tar.gz is found
    
72. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu
    
73. Step elpa took 165.00 seconds.
    
74. Step ptscotch took 0.00 seconds.
    
75. Step superlu took 0.00 seconds.
    
76. Step pexsi took 0.00 seconds.
    
77. Step quip took 0.00 seconds.
    
78. ==================== Installing gsl ====================
    
79. gsl-2.8.tar.gz is found
    
80. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/gsl-2.8
    
81. Step gsl took 58.00 seconds.
    
82. ==================== Installing PLUMED ====================
    
83. plumed-src-2.9.2.tgz is found
    
84. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/plumed-2.9.2
    
85. Step plumed took 97.00 seconds.
    
86. Step deepmd took 0.00 seconds.
    
87. Step hdf5 took 0.00 seconds.
    
88. Step libvdwxc took 0.00 seconds.
    
89. ==================== Installing spglib ====================
    
90. spglib-2.5.0.tar.gz is found
    
91. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0
    
92. Step spglib took 3.00 seconds.
    
93. ==================== Installing libvori ====================
    
94. libvori-220621.tar.gz is found
    
95. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/libvori-220621
    
96. Step libvori took 30.00 seconds.
    
97. Step libtorch took 0.00 seconds.
    
98. Step libsmeagol took 0.00 seconds.
    
99. Step pugixml took 0.00 seconds.
    
100. Step spfft took 0.00 seconds.
     
101. Step spla took 0.00 seconds.
     
102. Step sirius took 0.00 seconds.
     
103. ==================== Installing GRIMME D4 ====================
     
104. dftd4-3.6.0.tar.gz is found
     
105. Installing from scratch into /home/wjk/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0
     
106. ==================== Linking Grimme_D4 to user paths ====================
     
107. Step dftd4 took 24.00 seconds.
     
108. Step trexio took 0.00 seconds.
     
109. ==================== generating arch files ====================
     
110. arch files can be found in the /home/wjk/cp2k-2025.1/tools/toolchain/install/arch subdirectory
     
111. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local.ssmp
     
112. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local_static.ssmp
     
113. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local.sdbg
     
114. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local_asan.ssmp
     
115. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local_coverage.sdbg
     
116. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local.psmp
     
117. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local.pdbg
     
118. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local_asan.psmp
     
119. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local_static.psmp
     
120. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local_warn.psmp
     
121. Wrote /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/local_coverage.pdbg
     
122. ========================== usage =========================
     
123. Done!
     
124. Now copy:
     
125.   cp /home/wjk/cp2k-2025.1/tools/toolchain/install/arch/* to the cp2k/arch/ directory
     
126. To use the installed tools and libraries and cp2k version
     
127. compiled with it you will first need to execute at the prompt:
     
128.   source /home/wjk/cp2k-2025.1/tools/toolchain/install/setup
     
129. To build CP2K you should change directory:
     
130.   cd cp2k/
     
131.   make -j 64 ARCH=local VERSION="ssmp sdbg psmp pdbg"
     
132. 
     
133. arch files for GPU enabled CUDA versions are named "local_cuda.*"
     
134. arch files for GPU enabled HIP versions are named "local_hip.*"
     
135. arch files for OpenCL (GPU) versions are named "local_opencl.*"
     
136. arch files for coverage versions are named "local_coverage.*"
     
137. 
     
138. Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.
     
139. It is possible to use the provided CP2K arch files as guidance.

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gsbear

Stardust0831 发表于 2025-3-31 22:32
现在可以识别到么？因为我在实际编译过程中没有遇到这一报错，无法判断具体情况。
这是我install目录下 ...

也可以单独编译好DFT-D4，然后--with-dftd4=system

单独编译可能会导致并行性能的问题，除非自己用MPI编译器
我研究了下dftd4包下面scripts/stage8/install_dftd4.sh的脚本
里面有一段代码如下，是调用mpicc和mpifc来编译并行版本C代码和Fortran代码
单独编译没注意的话直接用gcc和gfortran可能并行会有问题

   echo "Installing from scratch into ${pkg_install_dir}"
      [ -d dftd4-${dftd4_ver} ] && rm -rf dftd4-${dftd4_ver}
      tar -xzf dftd4-${dftd4_ver}.tar.gz
      cd dftd4-${dftd4_ver}

      rm -Rf build
      mkdir build
      cd build

      CMAKE_PREFIX_PATH="${CMAKE_PREFIX_PATH}:${OPENBLAS_ROOT}" cmake \
        -B . -G Ninja \
        -DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \
        -DCMAKE_C_COMPILER="${MPICC}" \
        -DCMAKE_Fortran_COMPILER="${MPIFC}" \
        -DCMAKE_VERBOSE_MAKEFILE=ON \
        .. \
        > cmake.log 2>&1 || tail -n ${LOG_LINES} cmake.log
      cmake --build . -j $(get_nprocs) >> build.log 2>&1 || tail -n ${LOG_LINES} build.log
      cmake --install . >> install.log 2>&1 || tail -n ${LOG_LINES} install.log

luzz

老师老师，我编译cp2k本体的时候又出错了，这种情况要怎么解决？下面是最后几行代码：

1. /home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpifort -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2023.2.0/include -I/opt/intel/oneapi/mkl/2023.2.0/include/fftw -I'/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/chtyx/cp2k/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/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=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only  -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""2025年 05月 30日 星期五 20:30:49 CST"" -D__COMPILE_HOST=""leoy"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/chtyx/cp2k/cp2k-2025.1/data"" -D__SHORT_FILE__=""eri_mme/eri_mme_lattice_summation.F"" -I'/home/chtyx/cp2k/cp2k-2025.1/src/eri_mme/' -I'/home/chtyx/cp2k/cp2k-2025.1/obj/local/psmp/exts/dbcsr' eri_mme_lattice_summation.F90
   
2. make[2]: *** [/home/chtyx/cp2k/cp2k-2025.1/Makefile:146：all] 错误 2
   
3. make[1]: *** [/home/chtyx/cp2k/cp2k-2025.1/Makefile:128：ssmp] 错误 2
   
4. make[1]: *** 正在等待未完成的任务....
   
5. make[2]: *** [/home/chtyx/cp2k/cp2k-2025.1/Makefile:146：all] 错误 2
   
6. make[1]: *** [/home/chtyx/cp2k/cp2k-2025.1/Makefile:128：psmp] 错误 2
   
7. make: *** [Makefile:123：all] 错误 2
   

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Stardust0831

luzz 发表于 2025-5-30 20:43
老师老师，我编译cp2k本体的时候又出错了，这种情况要怎么解决？下面是最后几行代码：

为什么会出现intel的oneapi。
检查～/.bashrc文件，把里面的环境变量整理一下。
软件的环境变量（比如vasp）不要一股脑全塞进去，用module整理一下、或者写成一个个单独的文件随用随source
确保没有不该出现的环境变量以后重新解压压缩包重新装。