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

Stardust0831

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

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

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


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

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

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

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

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

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3.安装ninja、build-essential与cmake

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

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

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

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检查gcc版本为14.2.0，ninja版本为1.12.1

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

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

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

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

1. explorer.exe .

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5.解压缩并安装补丁

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

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6.安装CP2K依赖的库

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

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

2025-4-2更新：
这一步安装时可能由于无法链接到github仓库导致DFT-D4安装报错，如果出现此报错，使用这个DFT-D4的压缩包来替换cp2k-2025.1\tools\toolchain\build中原有的官方的DFT-D4压缩包： dftd4-3.6.0.tar.gz (381.9 KB, 下载次数 Times of downloads: 422)

2025-4-2 18:30 上传 Uploaded

点击下载
Click to download

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


看到如下编译信息后代表工具链已经安装完毕：
========================== usage =========================
Done!
Now copy:
  cp /home/xjc/cp2k-2025.1/tools/toolchain/install/arch/* to the cp2k/arch/ directory
To use the installed tools and libraries and cp2k version
compiled with it you will first need to execute at the prompt:
  source /home/xjc/cp2k-2025.1/tools/toolchain/install/setup
To build CP2K you should change directory:
  cd cp2k/
  make -j 16 ARCH=local VERSION="ssmp sdbg psmp pdbg"

arch files for GPU enabled CUDA versions are named "local_cuda.*"
arch files for GPU enabled HIP versions are named "local_hip.*"
arch files for OpenCL (GPU) versions are named "local_opencl.*"
arch files for coverage versions are named "local_coverage.*"

Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers.
It is possible to use the provided CP2K arch files as guidance.


7.编译CP2K本体

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

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8.设置环境变量

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

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9.测试

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

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


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

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



最后，祝卢天老师的cp2k培训班越办越好~

3月5日更新：
提供了由Multiwfn生成的水分子在PBE-D4/DZVP-MOLOPT-SR-GTH级别下的单点计算文件，用于测试DFT-D4功能。
H2O_dft-d4.zip (14.23 KB, 下载次数 Times of downloads: 146)

2025-3-5 02:13 上传 Uploaded

点击下载
Click to download

UW_0728.

cyh时代 发表于 2026-6-30 18:07
usr/bin/ld: /home/sob/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap ...

报错信息不完整，但我猜应该是undefined reference的问题
原因是toolchain安装好的DBCSR和CP2K的MPI配置必须一致，所以你用一份toolchain配置同时编译ssmp和psmp就会报这个错误，此时psmp已经编译好了，但ssmp没有。2025.1及以前的没有是因为默认不从toolchain装DBCSR，而是在编译CP2K主程序的时候连带着一起编译ext目录下DBCSR源代码的MPI与非MPI两个版本。用CMake没有这个问题是因为CMake本来在原则上就是一套配置一个单另的流程和目录。

cyh时代

UW_0728. 发表于 2026-6-28 22:08
1. “rocky9.6 2025.2有字符识别不了”具体问题是什么？贴出来才好判断为什么会这样
2. “用这的DFT D4 ...

2026版本成功了

cyh时代

UW_0728. 发表于 2026-6-28 22:08
1. “rocky9.6 2025.2有字符识别不了”具体问题是什么？贴出来才好判断为什么会这样
2. “用这的DFT D4 ...

usr/bin/ld: /home/sob/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): in function __dbcsr_mpiwrap_MOD_mp_world_finalize':/root/cp2k-2025.2/tools/toolchain/build/dbcsr-2.8.0/build-cpu/src/mpi/dbcsr_mpiwrap.F:956: undefined reference to mpi_barrier_f951: Warning: Nonexistent include directory ‘-I’ [-Wmissing-include-dirs]f951: Warning: Nonexistent include directory ‘-I/root/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/include’

UW_0728.

cyh时代 发表于 2026-6-28 21:48
我就是2025.1，rocky9.6 2025.2有字符识别不了，我就干脆2025.1了，我就是用这的DFT D4安装包可以编译成功 ...

1. “rocky9.6 2025.2有字符识别不了”具体问题是什么？贴出来才好判断为什么会这样
2. “用这的DFT D4安装包可以编译成功”，有没有尝试cp2k-2026.1使用tblite，或者开发分支使用tblite或dftd4？tblite也提供dftd4色散校正支持，还可以提供扩展的泛函d3参数，目前开发分支中已取代SIRIUS成为默认选项

cyh时代

我就是2025.1，rocky9.6 2025.2有字符识别不了，我就干脆2025.1了，我就是用这的DFT D4安装包可以编译成功，在github上下载就是有一些无法识别的字符串，所以才好奇

Uus/pMeC6H4-/キ

cyh时代 发表于 2026-6-28 14:41
不知道为啥，我从github上下载的编译不成功，你这里可以

你说的是从release下载发行版压缩包还是git clone直接获取仓库源码，是要安装哪个版本的CP2K呢？此帖发布已经过了一年多，CP2K无论是程序功能还是编译方式都变化巨大，没有理由守着旧版本使用，也完全不应该跟随旧教程安装新版本。请去http://bbs.keinsci.com/thread-57682-1-1.html反映“编译不成功”的具体问题，描述编译步骤并给出报错信息。

cyh时代

不知道为啥，我从github上下载的编译不成功，你这里可以

Stardust0831

cyh时代 发表于 2026-6-18 00:05
我想请问这有啥区别呀

绕开了从github的下载行为

cyh时代

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 ...

我想请问这有啥区别呀

moiraaa

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
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/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$

NGC626

感谢分享

xchkllq

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

Stardust0831

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。

xchkllq

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？