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: 396)

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: 127)

2025-3-5 02:13 上传 Uploaded

点击下载
Click to download

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
/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$

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？

Fine123

感谢大佬，花了两个小时，搞定了！

Stardust0831

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。

AndrewX

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？

Stardust0831

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。

AndrewX

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]
    
34. 
    
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

LiangTian

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！

Stardust0831

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

LiangTian

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

missfox

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！