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标题: cp2k-2025.1在Debian-wsl2中的安装(附所需所有第三方库) [打印本页]
作者
Author: Stardust0831    时间: 2025-3-4 19:36
标题: cp2k-2025.1在Debian-wsl2中的安装(附所需所有第三方库)
本帖最后由 Stardust0831 于 2025-4-10 18:55 编辑

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

  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： (, 下载次数 Times of downloads: 396)
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。
(, 下载次数 Times of downloads: 127)



作者
Author: sobereva    时间: 2025-3-4 20:06
好。我在给学员的安装说明里会提及此帖
作者
Author: funok    时间: 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-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。
作者
Author: Stardust0831    时间: 2025-3-7 18:54
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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作者
Author: funok    时间: 2025-3-7 19:12
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。
作者
Author: Stardust0831    时间: 2025-3-31 19:15
本帖最后由 Stardust0831 于 2025-4-1 19:09 编辑

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。

作者
Author: fffff    时间: 2025-3-31 22:24
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
作者
Author: Stardust0831    时间: 2025-3-31 22:32
本帖最后由 Stardust0831 于 2025-4-2 18:36 编辑
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。
作者
Author: 阿百a    时间: 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./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？
作者
Author: Stardust0831    时间: 2025-4-10 13:15
本帖最后由 Stardust0831 于 2025-4-10 13:19 编辑
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。

作者
Author: 阿百a    时间: 2025-4-12 18:10
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
作者
Author: Stardust0831    时间: 2025-4-12 18:24
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"

  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.*"

  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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作者
Author: gsbear    时间: 2025-4-18 23:04
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
作者
Author: luzz    时间: 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：
  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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作者
Author: Stardust0831    时间: 2025-5-30 21:21
本帖最后由 Stardust0831 于 2025-5-30 21:26 编辑
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。


作者
Author: hydrogen2333    时间: 2025-8-6 20:06
老师您好，请问一下在编译cp2k的时候遇到下面这个关于DFTF4的报错如何解决呢？我使用的代理能正常连接到Github，编译库的时候没问题但是编译cp2k的时候报了下面这个错误，此时Github上的版本3.7.0,我换成您附件里的3.6.0的版本也还是报下面这个错误
  1. rgument -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__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4 -D__DBCSR   -fallow-argument-mismatch -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""2025年 08月 06日 星期三 20:03:32 CST"" -D__COMPILE_HOST=""storm-x16"" -D__COMPILE_REVISION=""git:3158929"" -D__DATA_DIR=""/home/storm/cp2k/cp2k-2025.2/data"" -D__SHORT_FILE__=""xtb_ks_matrix.F"" -I'/home/storm/cp2k/cp2k-2025.2/src/' -I'/home/storm/cp2k/cp2k-2025.2/obj/local/psmp/exts/dbcsr' xtb_ks_matrix.F90
  2. f951: 警告: 不存在的 include 目录 ‘-I’ [-Wmissing-include-dirs]
  3. f951: 警告: 不存在的 include 目录 ‘-I/home/storm/cp2k/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/include’ [-Wmissing-include-dirs]
  4. /home/storm/cp2k/cp2k-2025.2/src/qs_dispersion_d4.F:47:8:

  6.    47 |    USE dftd4,                           ONLY: d4_model, &
  7.       |        1
  8. 致命错误: Cannot open module file ‘dftd4.mod’ for reading at (1): 没有那个文件或目录
  9. 编译中断。
  10. make[3]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:517：qs_dispersion_d4.o] 错误 1
  11. make[3]: *** 正在等待未完成的任务....
  12. make[2]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:148：all] 错误 2
  13. make[1]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:130：ssmp] 错误 2
  14. make[1]: *** 正在等待未完成的任务....
  15. make[2]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:148：all] 错误 2
  16. make[1]: *** [/home/storm/cp2k/cp2k-2025.2/Makefile:130：psmp] 错误 2
  17. make: *** [Makefile:125：all] 错误 2
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作者
Author: Stardust0831    时间: 2025-8-6 20:28
hydrogen2333 发表于 2025-8-6 20:06
老师您好，请问一下在编译cp2k的时候遇到下面这个关于DFTF4的报错如何解决呢？我使用的代理能正常连接到Git ...

确认代理正常生效。
基本上得上透明代理的。
作者
Author: missfox    时间: 2025-8-15 21:35
本帖最后由 missfox 于 2025-8-15 21:37 编辑

首先非常感谢博主的帖文，也很感谢博主之前出手相助
但我在编译过程中遇到了这样的问题：
  1. ==================== Installing tblite ====================
  2. tblite-0.4.0.tar.gz is found
  3. Installing from scratch into /home/foxwyt/cp2k-2025.2/tools/toolchain/install/tblite-0.4.0
  4. -- The Fortran compiler identification is GNU 14.2.0
  5. -- The C compiler identification is GNU 14.2.0
  6. -- Detecting Fortran compiler ABI info
  7. -- Detecting Fortran compiler ABI info - done
  8. -- Check for working Fortran compiler: /usr/bin/gfortran - skipped
  9. -- Detecting C compiler ABI info
  10. -- Detecting C compiler ABI info - done
  11. -- Check for working C compiler: /usr/bin/gcc - skipped
  12. -- Detecting C compile features
  13. -- Detecting C compile features - done
  14. -- Setting build type to 'RelWithDebInfo' as none was specified.
  15. -- Found OpenMP_C: -fopenmp (found version "4.5")
  16. -- Found OpenMP_Fortran: -fopenmp (found version "4.5")
  17. -- Found OpenMP: TRUE (found version "4.5")
  18. -- Looking for Fortran sgemm
  19. -- Looking for Fortran sgemm - not found
  20. -- Performing Test CMAKE_HAVE_LIBC_PTHREAD
  21. -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
  22. -- Found Threads: TRUE
  23. -- Looking for Fortran sgemm
  24. -- Looking for Fortran sgemm - found
  25. -- Found BLAS: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/openblas-0.3.30/lib/libopenblas.so
  26. -- Looking for Fortran cheev
  27. -- Looking for Fortran cheev - found
  28. -- Found LAPACK: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/openblas-0.3.30/lib/libopenblas.so;-lm;-ldl
  29. -- mctc-lib: Find installed package
  30. -- Retrieving mctc-lib from https://github.com/grimme-lab/mctc-lib
  31. [1/9] Creating directories for 'mctc-lib-populate'
  32. [1/9] Performing download step (git clone) for 'mctc-lib-populate'
  33. Cloning into 'mctc-lib-src'...
  34. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 19 ms: Could not connect to server
  35. Cloning into 'mctc-lib-src'...
  36. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 14 ms: Could not connect to server
  37. Cloning into 'mctc-lib-src'...
  38. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 10 ms: Could not connect to server
  39. Had to git clone more than once: 3 times.
  40. CMake Error at mctc-lib-subbuild/mctc-lib-populate-prefix/tmp/mctc-lib-populate-gitclone.cmake:50 (message):
  41.   Failed to clone repository: 'https://github.com/grimme-lab/mctc-lib'


  44. FAILED: [code=1] mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download
  45. cd /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/_deps && /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/bin/cmake -DCMAKE_MESSAGE_LOG_LEVEL=VERBOSE -P /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/tmp/mctc-lib-populate-gitclone.cmake && /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/bin/cmake -E touch /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download
  46. ninja: build stopped: subcommand failed.

  48. CMake Error at /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:1918 (message):
  49.   Build step for mctc-lib failed: 1
  50. Call Stack (most recent call first):
  51.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:1609 (__FetchContent_populateSubbuild)
  52.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2145:EVAL:2 (__FetchContent_doPopulation)
  53.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2145 (cmake_language)
  54.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2384 (__FetchContent_Populate)
  55.   config/cmake/tblite-utils.cmake:94 (FetchContent_MakeAvailable)
  56.   config/cmake/Findmctc-lib.cmake:33 (tblite_find_package)
  57.   CMakeLists.txt:47 (find_package)


  60. -- Configuring incomplete, errors occurred!
  61. Change Dir: '/home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build'

  63. Run Build Command(s): /home/foxwyt/cp2k-2025.2/tools/toolchain/install/ninja-v1.13.1/bin/ninja -v -j 8
  64. ninja: error: loading 'build.ninja': No such file or directory

  66. CMake Error: Not a file: /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/cmake_install.cmake
  67. CMake Error: Error processing file: /home/foxwyt/cp2k-2025.2/tools/toolchain/build/tblite-0.4.0/build/cmake_install.cmake
  68. /home/foxwyt/cp2k-2025.2/tools/toolchain/scripts/tool_kit.sh: line 680: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/tblite-0.4.0/install_successful: No such file or directory
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并且阅读博主的帖文，并没有在build和install里面找到DFT-D4相关的文件夹
请问这一问题如何解决呢
作者
Author: Stardust0831    时间: 2025-8-15 21:49
missfox 发表于 2025-8-15 21:35
首先非常感谢博主的帖文，也很感谢博主之前出手相助
但我在编译过程中遇到了这样的问题：
并且阅读博主的 ...

tblite和DFT-D4没关系，如果需要2025.2支持的GFN2-xTB的话再装tblite就行。tblite不必须。
报错直接原因就是你网络问题，连不上github。等我有空了给你发个下载好了的。
作者
Author: missfox    时间: 2025-8-15 22:07
Stardust0831 发表于 2025-8-15 21:49
tblite和DFT-D4没关系，如果需要2025.2支持的GFN2-xTB的话再装tblite就行。tblite不必须。
报错直接原因 ...

非常感谢！
作者
Author: missfox    时间: 2025-8-15 22:10
博主您好，我这里在参考本帖子替换DFT-D4安装包后重新尝试编译DFT-D4时仍然报错，
报错代码如下：
  1. ==================== Installing DFTD4 ====================
  2. wget  --quiet https://www.cp2k.org/static/downloads/dftd4-3.7.0.tar.gz -O dftd4-3.7.0.tar.gz
  3. dftd4-3.7.0.tar.gz: OK
  4. Checksum of dftd4-3.7.0.tar.gz Ok
  5. Installing from scratch into /home/foxwyt/cp2k-2025.2/tools/toolchain/install/dftd4-3.7.0
  6. -- The Fortran compiler identification is GNU 14.2.0
  7. -- Detecting Fortran compiler ABI info
  8. -- Detecting Fortran compiler ABI info - done
  9. -- Check for working Fortran compiler: /usr/bin/gfortran - skipped
  10. -- Setting build type to 'RelWithDebInfo' as none was specified.
  11. -- Found OpenMP_Fortran: -fopenmp (found version "4.5")
  12. -- Found OpenMP: TRUE (found version "4.5")
  13. -- Looking for Fortran sgemm
  14. -- Looking for Fortran sgemm - not found
  15. -- Looking for Fortran sgemm
  16. -- Looking for Fortran sgemm - found
  17. -- Found BLAS: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/openblas-0.3.30/lib/libopenblas.so
  18. -- mctc-lib: Find installed package
  19. -- Could NOT find mctc-lib (missing: mctc-lib_DIR)
  20. -- Retrieving mctc-lib revision v0.3.2 from https://github.com/grimme-lab/mctc-lib
  21. [1/9] Creating directories for 'mctc-lib-populate'
  22. [1/9] Performing download step (git clone) for 'mctc-lib-populate'
  23. Cloning into 'mctc-lib-src'...
  24. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 17 ms: Could not connect to server
  25. Cloning into 'mctc-lib-src'...
  26. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 17 ms: Could not connect to server
  27. Cloning into 'mctc-lib-src'...
  28. fatal: unable to access 'https://github.com/grimme-lab/mctc-lib/': Failed to connect to github.com port 443 after 40 ms: Could not connect to server
  29. Had to git clone more than once: 3 times.
  30. CMake Error at mctc-lib-subbuild/mctc-lib-populate-prefix/tmp/mctc-lib-populate-gitclone.cmake:50 (message):
  31.   Failed to clone repository: 'https://github.com/grimme-lab/mctc-lib'


  34. FAILED: [code=1] mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download
  35. cd /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/_deps && /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/bin/cmake -DCMAKE_MESSAGE_LOG_LEVEL=VERBOSE -P /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/tmp/mctc-lib-populate-gitclone.cmake && /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/bin/cmake -E touch /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/_deps/mctc-lib-subbuild/mctc-lib-populate-prefix/src/mctc-lib-populate-stamp/mctc-lib-populate-download
  36. ninja: build stopped: subcommand failed.

  38. CMake Error at /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:1918 (message):
  39.   Build step for mctc-lib failed: 1
  40. Call Stack (most recent call first):
  41.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:1609 (__FetchContent_populateSubbuild)
  42.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2145:EVAL:2 (__FetchContent_doPopulation)
  43.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2145 (cmake_language)
  44.   /home/foxwyt/cp2k-2025.2/tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FetchContent.cmake:2384 (__FetchContent_Populate)
  45.   config/cmake/dftd4-utils.cmake:94 (FetchContent_MakeAvailable)
  46.   config/cmake/Findmctc-lib.cmake:33 (dftd4_find_package)
  47.   CMakeLists.txt:48 (find_package)


  50. -- Configuring incomplete, errors occurred!
  51. Change Dir: '/home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build'

  53. Run Build Command(s): /home/foxwyt/cp2k-2025.2/tools/toolchain/install/ninja-v1.13.1/bin/ninja -v -j 8
  54. ninja: error: loading 'build.ninja': No such file or directory

  56. CMake Error: Not a file: /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/cmake_install.cmake
  57. CMake Error: Error processing file: /home/foxwyt/cp2k-2025.2/tools/toolchain/build/dftd4-3.7.0/subprojects/dftd4/build/cmake_install.cmake
  58. /home/foxwyt/cp2k-2025.2/tools/toolchain/scripts/tool_kit.sh: line 680: /home/foxwyt/cp2k-2025.2/tools/toolchain/install/dftd4-3.7.0/install_successful: No such file or directory
复制代码

请问这种情况我需要下载最新的3.7.0版本的包来替换原来的包吗，还是有办法把编译设置改成安装3.6.0的包
作者
Author: missfox    时间: 2025-8-16 12:08
首先非常感谢题主的帖子，但是我在最终执行第9步的时候报错代码如下：
  1. prterun was unable to find the specified executable file, and therefore did
  2. not launch the job.  This error was first reported for process rank
  3. 0; it may have occurred for other processes as well.

  5. NOTE: A common cause for this error is misspelling a prterun command
  6.    line parameter option (remember that prterun interprets the first
  7.    unrecognized command line token as the executable).

  9.    Node:       Wu-Yutong
  10.    Executable: cp2k.popt
复制代码

请问这一问题该如何解决
作者
Author: Stardust0831    时间: 2025-8-16 13:34
本帖最后由 Stardust0831 于 2025-8-16 13:35 编辑
missfox 发表于 2025-8-16 12:08
首先非常感谢题主的帖子，但是我在最终执行第9步的时候报错代码如下：

请问这一问题该如何解决

检查cp2k.popt是否成功编译，是否在环境变量中。
请注意2025.1和2025.2的文件名的差异。
也就是加环境变量那步需要改成：
  1. echo "source ~/cp2k-2025.2/tools/toolchain/install/setup" >> ~/.bashrc
  2. echo 'export PATH=~/cp2k-2025.2/exe/local:$PATH' >> ~/.bashrc
  3. echo 'export CP2K_DATA_DIR=~/cp2k-2025.2/data'   >> ~/.bashrc
  4. source ~/.bashrc
复制代码
然后输入
  1. which cp2k.popt
复制代码
确认环境变量已经正常生效

作者
Author: missfox    时间: 2025-8-16 15:05
Stardust0831 发表于 2025-8-16 13:34
检查cp2k.popt是否成功编译，是否在环境变量中。
请注意2025.1和2025.2的文件名的差异。
也就是加环境 ...

非常感谢！
作者
Author: LiangTian    时间: 2025-11-10 20:44
哪位大佬帮我看看这是为啥啊？为什么会找不到？该怎么解决这一问题？谢谢
作者
Author: Stardust0831    时间: 2025-11-11 00:31
LiangTian 发表于 2025-11-10 20:44
哪位大佬帮我看看这是为啥啊？为什么会找不到？该怎么解决这一问题？谢谢

没装g++，装一下就行，或者让toolchain来装gcc
作者
Author: LiangTian    时间: 2025-11-11 09:32
Stardust0831 发表于 2025-11-11 00:31
没装g++，装一下就行，或者让toolchain来装gcc

好的，谢谢！
作者
Author: AndrewX    时间: 2025-11-19 16:59
  1. (base) xzx97@DESKTOP-26KH899:~/download/cp2k-2025.1$ make -j 16 ARCH=local VERSION="ssmp psmp"
  2. Discovering programs ...
  3. make -C /home/xzx97/download/cp2k-2025.1/exts/dbcsr -f /home/xzx97/download/cp2k-2025.1/exts/build_dbcsr/Makefile \
  4.    ARCHFILE=/home/xzx97/download/cp2k-2025.1/arch/local.ssmp \
  5.    LIBDIR=/home/xzx97/download/cp2k-2025.1/lib/local/ssmp/exts/dbcsr \
  6.    OBJDIR=/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr \
  7.    USE_ACCEL="" \
  8.    ACC="" \
  9.    ACCFLAGS=""
  10. Removing stale archives for ssmp ...
  11. Removing stale archives ...
  12. Resolving dependencies for ssmp ...
  13. Resolving dependencies ...
  14. make -C /home/xzx97/download/cp2k-2025.1/exts/dbcsr -f /home/xzx97/download/cp2k-2025.1/exts/build_dbcsr/Makefile \
  15.    ARCHFILE=/home/xzx97/download/cp2k-2025.1/arch/local.psmp \
  16.    LIBDIR=/home/xzx97/download/cp2k-2025.1/lib/local/psmp/exts/dbcsr \
  17.    OBJDIR=/home/xzx97/download/cp2k-2025.1/obj/local/psmp/exts/dbcsr \
  18.    USE_ACCEL="" \
  19.    ACC="" \
  20.    ACCFLAGS=""
  21. Removing stale archives for psmp ...
  22. Resolving dependencies for psmp ...
  23. Removing stale archives ...
  24. Resolving dependencies ...
  25. /usr/bin/env python3 /home/xzx97/download/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/core/dbcsr_timings_base_type.F dbcsr_timings_base_type.F90
  26. /usr/bin/env python3 /home/xzx97/download/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/utils/dbcsr_array_sort.F dbcsr_array_sort.F90
  27. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -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   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_event.c
  28. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -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   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl.c
  29. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -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   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_stream.c
  30. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -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   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_mem.c
  31. /home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -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   /home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/acc/opencl/smm/opencl_libsmm.c
  32. icx: error: use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]
  33. icxicx: : error: error: use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]

  35. icxicx: : error: error: use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]
  36. use of '-qopenmp' recommended over '-fopenmp' [-Werror,-Wrecommended-option]
  37. /home/xzx97/download/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/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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   -fallow-argument-mismatch -D__SHORT_FILE__=""dbcsr_timings_base_type.F"" -I'/home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/core/' -I'/home/xzx97/download/cp2k-2025.1/exts/dbcsr/src' dbcsr_timings_base_type.F90
  38. /home/xzx97/download/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/xzx97/download/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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   -fallow-argument-mismatch -D__SHORT_FILE__=""dbcsr_array_sort.F"" -I'/home/xzx97/download/cp2k-2025.1/exts/dbcsr/src/utils/' -I'/home/xzx97/download/cp2k-2025.1/exts/dbcsr/src' dbcsr_array_sort.F90
  39. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: acc_opencl_stream.o] Error 1
  40. make[4]: *** Waiting for unfinished jobs....
  41. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: acc_opencl.o] Error 1
  42. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: acc_opencl_mem.o] Error 1
  43. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: acc_opencl_event.o] Error 1
  44. make[4]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr//Makefile:272: opencl_libsmm.o] Error 1
  45. ifx: command line warning #10006: ignoring unknown option '-fbacktrace'
  46. ifx: command line warning #10006: ignoring unknown option '-fbacktrace'
  47. ifx: command line warning #10006: ignoring unknown option '-ffree-form'
  48. ifx: command line warning #10006: ignoring unknown option '-ffree-form'
  49. ifx: command line warning #10006: ignoring unknown option '-fimplicit-none'
  50. ifx: command line warning #10006: ignoring unknown option '-std=f2008'
  51. ifx: command line warning #10006: ignoring unknown option '-fimplicit-none'
  52. ifx: command line warning #10006: ignoring unknown option '-std=f2008'
  53. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  54. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  55. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  56. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  57. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  58. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  59. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  60. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  61. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  62. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  63. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  64. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  65. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  66. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  67. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  68. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  69. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  70. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  71. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  72. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  73. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  74. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  75. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  76. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  77. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  78. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  79. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  80. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  81. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  82. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  83. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  84. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  85. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  86. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  87. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  88. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  89. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  90. ifx: command line warning #10157: ignoring option '-W'; argument is of wrong type
  91. ifx: command line warning #10006: ignoring unknown option '-fallow-argument-mismatch'
  92. ifx: command line warning #10006: ignoring unknown option '-fallow-argument-mismatch'
  93. make[3]: *** [/home/xzx97/download/cp2k-2025.1/exts/build_dbcsr/Makefile:187: libdbcsr] Error 2
  94. make[2]: *** [/home/xzx97/download/cp2k-2025.1/exts/Makefile.inc:38: dbcsr] Error 2
  95. make[2]: *** Waiting for unfinished jobs....
  96. make[1]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:128: psmp] Error 2
  97. make[1]: *** Waiting for unfinished jobs....
  98. Updating archive /home/xzx97/download/cp2k-2025.1/lib/local/ssmp/libcp2kgridcpu.a
  99. ar: creating /home/xzx97/download/cp2k-2025.1/lib/local/ssmp/libcp2kgridcpu.a
  100. echo git:9635df4 > "/home/xzx97/download/cp2k-2025.1/obj/git-ref.tmp"
  101. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/qs_grid_atom.F qs_grid_atom.F90
  102. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/libint_wrapper.F libint_wrapper.F90
  103. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/header.F header.F90
  104. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/kpsym.F kpsym.F90
  105. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/fermi_utils.F fermi_utils.F90
  106. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/libgrpp_integrals.F libgrpp_integrals.F90
  107. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""qs_grid_atom.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' qs_grid_atom.F90
  108. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""libint_wrapper.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' libint_wrapper.F90
  109. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/csvr_system_utils.F csvr_system_utils.F90
  110. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/optimize_basis_types.F optimize_basis_types.F90
  111. Updating archive /home/xzx97/download/cp2k-2025.1/lib/local/ssmp/libcp2khfxbase.a
  112. ar: creating /home/xzx97/download/cp2k-2025.1/lib/local/ssmp/libcp2khfxbase.a
  113. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/nequip_unittest.F nequip_unittest.F90
  114. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""kpsym.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' kpsym.F90
  115. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/common/memory_utilities_unittest.F memory_utilities_unittest.F90
  116. f951: Fatal Error: Reading module ‘input_constants.mod’ at line 1 column 2: Unexpected EOF
  117. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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=compilation terminated.
  118. 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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""header.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' header.F90
  119. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""fermi_utils.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' fermi_utils.F90
  120. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
  121. compilation terminated.
  122. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""libgrpp_integrals.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' libgrpp_integrals.F90
  123. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
  124. compilation terminated.
  125. /home/xzx97/download/cp2k-2025.1/tools/build_utils/fypp -n --line-marker-format=gfortran5 /home/xzx97/download/cp2k-2025.1/src/dbt/dbt_index.F dbt_index.F90
  126. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: qs_grid_atom.o] Error 1
  127. make[3]: *** Waiting for unfinished jobs....
  128. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
  129. compilation terminated.
  130. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""csvr_system_utils.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' csvr_system_utils.F90
  131. f951: Fatal Error: Reading module ‘kahan_sum.mod’ at line 1 column 2: Unexpected EOF
  132. compilation terminated.
  133. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""optimize_basis_types.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' optimize_basis_types.F90
  134. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: fermi_utils.o] Error 1
  135. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: libgrpp_integrals.o] Error 1
  136. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""nequip_unittest.F"" -I'/home/xzx97/download/cp2k-2025.1/src/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' nequip_unittest.F90
  137. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: kpsym.o] Error 1
  138. f951: Fatal Error: Reading module ‘cp2k_info.mod’ at line 1 column 2: Unexpected EOF
  139. compilation terminated.
  140. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
  141. compilation terminated.
  142. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""common/memory_utilities_unittest.F"" -I'/home/xzx97/download/cp2k-2025.1/src/common/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' memory_utilities_unittest.F90
  143. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: libint_wrapper.o] Error 1
  144. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
  145. compilation terminated.
  146. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: header.o] Error 1
  147. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3/include/fftw -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/xzx97/download/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/xzx97/download/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__MKL -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP     -D__SPGLIB -D__LIBVORI    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""Wed Nov 19 16:37:57 CST 2025"" -D__COMPILE_HOST=""DESKTOP-26KH899"" -D__COMPILE_REVISION=""git:9635df4"" -D__DATA_DIR=""/home/xzx97/download/cp2k-2025.1/data"" -D__SHORT_FILE__=""dbt/dbt_index.F"" -I'/home/xzx97/download/cp2k-2025.1/src/dbt/' -I'/home/xzx97/download/cp2k-2025.1/obj/local/ssmp/exts/dbcsr' dbt_index.F90
  148. f951: Fatal Error: Reading module ‘kinds.mod’ at line 1 column 2: Unexpected EOF
  149. compilation terminated.
  150. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: csvr_system_utils.o] Error 1
  151. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: optimize_basis_types.o] Error 1
  152. f951: Fatal Error: Reading module ‘cp_files.mod’ at line 1 column 2: Unexpected EOF
  153. compilation terminated.
  154. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: memory_utilities_unittest.o] Error 1
  155. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: nequip_unittest.o] Error 1
  156. f951: Fatal Error: Reading module ‘dbt_allocate_wrap.mod’ at line 1 column 2: Unexpected EOF
  157. compilation terminated.
  158. make[3]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:515: dbt_index.o] Error 1
  159. make[2]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:146: all] Error 2
  160. make[1]: *** [/home/xzx97/download/cp2k-2025.1/Makefile:128: ssmp] Error 2
  161. make: *** [Makefile:123: all] Error 2
复制代码
请问这种报错是什么原因，该怎么处理，小白求问
作者
Author: Stardust0831    时间: 2025-11-19 21:46
本帖最后由 Stardust0831 于 2025-11-20 15:17 编辑
AndrewX 发表于 2025-11-19 16:59
请问这种报错是什么原因，该怎么处理，小白求问

如果是按我帖子里这种GUN的编译，intel的oneapi不应该出现在cp2k的编译过程中，这是你报错的一部分：
  1. /opt/intel/oneapi/mkl/2025.3/include -I/opt/intel/oneapi/mkl/2025.3
复制代码
解决方法是临时注释掉oneapi相关的环境变量，或者干脆用module来管理整个系统的环境变量。然后从头开始编译。
作者
Author: AndrewX    时间: 2025-11-20 19:50
Stardust0831 发表于 2025-11-19 21:46
如果是按我帖子里这种GUN的编译，intel的oneapi不应该出现在cp2k的编译过程中，这是你报错的一部分：
解 ...

oneapi是在装vasp时安装的，请问注释掉oneapi后vasp是不是用不了了，之后vasp跟cp2k想用其中一个就得把另一个注释掉？
作者
Author: Stardust0831    时间: 2025-11-21 12:37
AndrewX 发表于 2025-11-20 19:50
oneapi是在装vasp时安装的，请问注释掉oneapi后vasp是不是用不了了，之后vasp跟cp2k想用其中一个就得把另 ...

两者的环境变量不能同时激活。
可以考虑用Environment Modules来管理服务器的环境变量，这可以避免vasp和cp2k的环境冲突，也是最主流、最优雅的环境管理策略。
作者
Author: Fine123    时间: 2025-11-25 08:06
感谢大佬，花了两个小时，搞定了！
作者
Author: xchkllq    时间: 2025-12-9 20:05
大佬我按照博文流程编译在最后的编译步骤中报错如下图，最后提示编译完成，这对软件的使用有影响吗？
作者
Author: Stardust0831    时间: 2025-12-11 15:42
xchkllq 发表于 2025-12-9 20:05
大佬我按照博文流程编译在最后的编译步骤中报错如下图，最后提示编译完成，这对软件的使用有影响吗？:hands ...

检查一下gcc版本，实在不行gcc也用toolchain装。
作者
Author: xchkllq    时间: 2025-12-11 20:51
Stardust0831 发表于 2025-12-11 15:42
检查一下gcc版本，实在不行gcc也用toolchain装。

谢谢老师，最后按照2025.2版本的了，没有出错
作者
Author: NGC626    时间: 2025-12-19 12:29
感谢分享
作者
Author: moiraaa    时间: 2025-12-27 19:09
老师好，感谢您的分享。但是我在编译时出了这个问题，这个怎么解决？
asus@aaa:~/cp2k-2025.1$ cp ./install/arch/* ../../arch/
source ./install/setup && cd ../..
make -j ARCH=local VERSION="ssmp psmp"
cp: cannot stat './install/arch/*': No such file or directory
-bash: ./install/setup: No such file or directory
Discovering programs ...
make -C /home/asus/cp2k-2025.1/exts/dbcsr -f /home/asus/cp2k-2025.1/exts/build_dbcsr/Makefile \
   ARCHFILE=/home/asus/cp2k-2025.1/arch/local.ssmp \
   LIBDIR=/home/asus/cp2k-2025.1/lib/local/ssmp/exts/dbcsr \
   OBJDIR=/home/asus/cp2k-2025.1/obj/local/ssmp/exts/dbcsr \
   USE_ACCEL="" \
   ACC="" \
   ACCFLAGS=""
make -C /home/asus/cp2k-2025.1/exts/dbcsr -f /home/asus/cp2k-2025.1/exts/build_dbcsr/Makefile \
   ARCHFILE=/home/asus/cp2k-2025.1/arch/local.psmp \
   LIBDIR=/home/asus/cp2k-2025.1/lib/local/psmp/exts/dbcsr \
   OBJDIR=/home/asus/cp2k-2025.1/obj/local/psmp/exts/dbcsr \
   USE_ACCEL="" \
   ACC="" \
   ACCFLAGS=""
Removing stale archives for ssmp ...
Removing stale archives for psmp ...
Removing stale archives ...
Resolving dependencies for ssmp ...
Resolving dependencies for psmp ...
Removing stale archives ...
Resolving dependencies ...
Resolving dependencies ...
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/base/dbcsr_kinds.F dbcsr_kinds.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/utils/dbcsr_btree.F dbcsr_btree.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/mm/dbcsr_mm_types.F dbcsr_mm_types.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/hip/dbcsr_hip_profiling.F dbcsr_hip_profiling.F90
/usr/bin/gcc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM    -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_mem.c
/usr/bin/gcc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM    -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_event.c
/usr/bin/gcc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM    -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl.c
/usr/bin/gcc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM    -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_stream.c
/usr/bin/gcc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM    -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/smm/opencl_libsmm.c
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/base/dbcsr_kinds.F dbcsr_kinds.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/utils/dbcsr_btree.F dbcsr_btree.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/mm/dbcsr_mm_types.F dbcsr_mm_types.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/hip/dbcsr_hip_profiling.F dbcsr_hip_profiling.F90
/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_mem.c
/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_event.c
/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl.c
/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/acc_opencl_stream.c
/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/bin/mpicc -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops   -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations -D__LIBXSMM  -D__parallel -D__MPI_F08 -D__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   /home/asus/cp2k-2025.1/exts/dbcsr/src/acc/opencl/smm/opencl_libsmm.c
/usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4    -D__SHORT_FILE__="\"dbcsr_kinds.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/base/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_kinds.F90
/usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4    -D__SHORT_FILE__="\"dbcsr_mm_types.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/mm/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_mm_types.F90
/usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4    -D__SHORT_FILE__="\"dbcsr_hip_profiling.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/acc/hip/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_hip_profiling.F90
/home/asus/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/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_kinds.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/base/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_kinds.F90
/home/asus/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/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_mm_types.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/mm/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_mm_types.F90
/usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4    -D__SHORT_FILE__="\"dbcsr_btree.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/utils/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_btree.F90
/home/asus/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/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_hip_profiling.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/acc/hip/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_hip_profiling.F90
/home/asus/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/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_btree.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/utils/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_btree.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/base/dbcsr_machine_internal.F dbcsr_machine_internal.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/utils/dbcsr_string_utilities.F dbcsr_string_utilities.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/utils/dbcsr_array_sort.F dbcsr_array_sort.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/core/dbcsr_timings_base_type.F dbcsr_timings_base_type.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/base/dbcsr_machine_internal.F dbcsr_machine_internal.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/utils/dbcsr_string_utilities.F dbcsr_string_utilities.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/utils/dbcsr_array_sort.F dbcsr_array_sort.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/core/dbcsr_timings_base_type.F dbcsr_timings_base_type.F90
/usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4    -D__SHORT_FILE__="\"dbcsr_timings_base_type.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/core/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_timings_base_type.F90
/usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4    -D__SHORT_FILE__="\"dbcsr_machine_internal.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/base/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_machine_internal.F90
/usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4    -D__SHORT_FILE__="\"dbcsr_string_utilities.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/utils/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_string_utilities.F90
/usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4    -D__SHORT_FILE__="\"dbcsr_array_sort.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/utils/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_array_sort.F90
/home/asus/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/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_array_sort.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/utils/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_array_sort.F90
/home/asus/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/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_machine_internal.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/base/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_machine_internal.F90
/home/asus/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/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_string_utilities.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/utils/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_string_utilities.F90
/home/asus/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/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_timings_base_type.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/core/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_timings_base_type.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/base/dbcsr_machine.F dbcsr_machine.F90
/usr/bin/env python3 /home/asus/cp2k-2025.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /home/asus/cp2k-2025.1/exts/dbcsr/src/base/dbcsr_machine.F dbcsr_machine.F90
/usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP      -D__SPGLIB -D__LIBVORI -D__DFTD4    -D__SHORT_FILE__="\"dbcsr_machine.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/base/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_machine.F90
/home/asus/cp2k-2025.1/exts/dbcsr/src/base/dbcsr_machine.F:62:11:

   62 |       USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration
      |           1
Fatal Error: Cannot open module file ‘libxsmm.mod’ for reading at (1): No such file or directory
compilation terminated.
/home/asus/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/asus/cp2k-2025.1/tools/toolchain/install/openmpi-5.0.6/include'  -I'/home/asus/cp2k-2025.1/tools/toolchain/install/openblas-0.3.28/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/fftw-3.3.10/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxc-7.0.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libgrpp-main-20231225/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/COSMA-2.6.6/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/gsl-2.8/include' -I/home/asus/cp2k-2025.1/tools/toolchain/install/spglib-2.5.0/include -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.2.0' -I'/home/asus/cp2k-2025.1/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.2.0' -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__FFTW3  -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__ELPA  -D__GSL -D__PLUMED2 -D__SPGLIB -D__LIBVORI -D__DFTD4   -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_machine.F\"" -I'/home/asus/cp2k-2025.1/exts/dbcsr/src/base/' -I'/home/asus/cp2k-2025.1/exts/dbcsr/src' dbcsr_machine.F90
make[4]: *** [/home/asus/cp2k-2025.1/exts/build_dbcsr//Makefile:266: dbcsr_machine.o] Error 1
make[4]: *** Waiting for unfinished jobs....
/home/asus/cp2k-2025.1/exts/dbcsr/src/base/dbcsr_machine.F:62:11:

   62 |       USE libxsmm, ONLY: libxsmm_timer_tick, libxsmm_timer_duration
      |           1
Fatal Error: Cannot open module file ‘libxsmm.mod’ for reading at (1): No such file or directory
compilation terminated.
make[4]: *** [/home/asus/cp2k-2025.1/exts/build_dbcsr//Makefile:266: dbcsr_machine.o] Error 1
make[4]: *** Waiting for unfinished jobs....
make[3]: *** [/home/asus/cp2k-2025.1/exts/build_dbcsr/Makefile:187: libdbcsr] Error 2
make[2]: *** [/home/asus/cp2k-2025.1/exts/Makefile.inc:38: dbcsr] Error 2
make[1]: *** [/home/asus/cp2k-2025.1/Makefile:128: psmp] Error 2
make[1]: *** Waiting for unfinished jobs....
make[3]: *** [/home/asus/cp2k-2025.1/exts/build_dbcsr/Makefile:187: libdbcsr] Error 2
make[2]: *** [/home/asus/cp2k-2025.1/exts/Makefile.inc:38: dbcsr] Error 2
make[1]: *** [/home/asus/cp2k-2025.1/Makefile:128: ssmp] Error 2
make: *** [Makefile:123: all] Error 2
asus@aaa:~/cp2k-2025.1$





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