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标题: 利用cmake编译和安装CP2K [打印本页]

作者
Author: UW_0728. 时间: 2026-1-2 17:41
标题: 利用cmake编译和安装CP2K
本帖最后由 UW_0728. 于 2026-1-22 00:50 编辑

从版本2026.1开始，CP2K的编译将全面转为cmake，彻底放弃原有的GNU makefile和相应的arch文件集。个人感觉在cmake下编译比传统的编译模式报错概率更低一点。然而，目前toolchain尚未实现针对自定义的配置设计合适的cmake指令，因此只能自己根据CMakeLists.txt里面的选项逐个添加与既有toolchain配置相对应的到命令行中，比较麻烦，且开发者貌似并不打算解决这一点；另外，目前无法通过cmake同时编译ssmp和psmp（检测出MPI就只编译psmp，否则只编译ssmp），且编译成的程序没有相应的符号链接sopt和popt，不过这不算什么大问题，毕竟psmp同时支持MPI和OpenMP并行，只要设置OMP_NUM_THREADS为物理核心数且不用mpirun指令就相当于运行ssmp，只要export OMP_NUM_THREADS=1 并利用mpirun -np N （N为并行核数）运行就相当于运行popt了。

接下来讲一讲从cmake编译CP2K可执行文件的基本步骤：（假设为root用户，使用2026.1版本；更早版本用传统模式编译更省事一点）

1. 按照社长的文章（http://sobereva.com/586）正常完成toolchain工具链安装步骤，然后执行source /root/CP2K/src/cp2k-2026.1/tools/toolchain/install/setup。

2. 切到cp2k源码目录，执行mkdir build && cd build，进入构建和编译专用目录。

3. 运行构建指令。如上所述，这里需要手动输入构建选项。假如完全按照社长文章里的选项配置好toolchain，那么你所需要的cmake命令为：
cmake .. -DCMAKE_INSTALL_PREFIX=../install -DCP2K_USE_MPI=ON -DCP2K_USE_FFTW3=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_LIBXC=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_VORI=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_LIBXSMM=ON -DCP2K_USE_PLUMED=ON -DCP2K_DATA_DIR=/root/CP2K/src/cp2k-2026.1/data

这里包括toolchain默认安装的，以及根据自己的设置选择多安装或不安装的包。命令中的-DCMAKE_INSTALL_PREFIX 设置到自己想安装到的路径（可以使用相对路径；为省事我直接设置在了父目录下的一个新文件夹；如果不设置，默认将为/usr/local）。由于OpenBLAS是强制性的、Scalapack在有MPI的情况下是强制性的，因此无论如何它们都会被检查，这里无需写出。之所以特别设置-DCP2K_DATA_DIR=/root/CP2K/src/cp2k-2026.1/data，是因为cmake构建系统安装好后默认读取基组的位置是${CMAKE_INSTALL_PREFIX}/shared/cp2k/data，会导致编译时生成与/root/CP2K/src/cp2k-2026.1/data内容完全重复的/root/CP2K/src/cp2k-2026.1/install/shared/cp2k/data目录，加上这一设置可以避免这一问题（但注意这里不能使用相对路径）。

4. 构建完成后，运行make install -jN，N是并行核数。

5. 写入以下三行至~/.bashrc中以添加环境变量：
export PATH=$PATH:/root/CP2K/src/cp2k-2026.1/install/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/root/CP2K/src/cp2k-2026.1/install/lib64
source /root/CP2K/src/cp2k-2026.1/tools/toolchain/install/setup

6. 如果硬盘有点吃紧，可以删除该build文件夹（或者不删除但在build目录内执行make clean）以腾出部分空间。

作者
Author: m1racle 时间: 2026-1-7 22:31

[root[url=home.php?mod=space&uid=84862]@m1racle[/url] build]# cmake -S .. -DCMAKE_INSTALL_PREFIX=.. -DCP2K_USE_MPI=ON -DCP2K_USE_FFTW3=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_LIBXC=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_VORI=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_LIBXSMM=ON -DCP2K_USE_HDF5=ON -DCP2K_USE_PLUMED=ON
-- Checking for module 'mpi-c'
-- Package 'mpi-c', required by 'virtual:world', not found
-- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS)
-- Checking for module 'mpi-cxx'
-- Package 'mpi-cxx', required by 'virtual:world', not found
-- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS)
-- Checking for module 'mpi-fort'
-- Package 'mpi-fort', required by 'virtual:world', not found
-- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS)
CMake Error at /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:230 (message):
Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND C
CXX Fortran)
Call Stack (most recent call first):
/usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:600 (_FPHSA_FAILURE_MESSAGE)
/usr/share/cmake/Modules/FindMPI.cmake:1837 (find_package_handle_standard_args)
CMakeLists.txt:409 (find_package)
-- Configuring incomplete, errors occurred!

复制代码

你好，运行构建指令的时候出现如上报错，请问怎么解决，cmake是直接dnf install装的，toolchain按照sob老师博文安装的，谢谢

作者
Author: UW_0728. 时间: 2026-1-7 22:37

m1racle 发表于 2026-1-7 22:31
你好，运行构建指令的时候出现如上报错，请问怎么解决，cmake是直接dnf install装的，toolchain按照sob老 ...

没检查到MPI。source那一步做了没有

作者
Author: m1racle 时间: 2026-1-7 22:59
做了，但是之后我发现没装cmake，我退出去装cmake了，估计是还要在执行一遍这个命令，我试试

作者
Author: m1racle 时间: 2026-1-7 23:02

UW_0728. 发表于 2026-1-7 22:37
没检查到MPI。source那一步做了没有

-- Checking for one of the modules 'elpa_openmp'
-- Found Elpa: /root/cp2k-2026.1/tools/toolchain/install/elpa-2024.05.001/cpu/lib/libelpa_openmp.so;/root/cp2k-2026.1/tools/toolchain/install/scalapack-2.2.2/lib/libscalapack.a;:libopenblas.a
CMake Error at tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FindPackageHandleStandardArgs.cmake:233 (message):
Could NOT find HDF5 (missing: HDF5_LIBRARIES HDF5_INCLUDE_DIRS C Fortran)
Call Stack (most recent call first):
tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FindPackageHandleStandardArgs.cmake:603 (_FPHSA_FAILURE_MESSAGE)
tools/toolchain/install/cmake-3.31.7/share/cmake-3.31/Modules/FindHDF5.cmake:1027 (find_package_handle_standard_args)
CMakeLists.txt:657 (find_package)

复制代码

这次每检查到HDF5

作者
Author: UW_0728. 时间: 2026-1-7 23:08
本帖最后由 UW_0728. 于 2026-1-7 23:19 编辑

m1racle 发表于 2026-1-7 23:02
这次每检查到HDF5

我看了下2026.1的toolchain脚本，发现默认选项为with_hdf5="__DONTUSE__"，即默认不安装HDF5。把cmake里面-DCP2K_USE_HDF5=ON去掉吧（最好先清空build文件夹）

CP2K这个默认选项与help信息里提示的竟然不一致，这是我没想到的。。

作者
Author: m1racle 时间: 2026-1-7 23:12

UW_0728. 发表于 2026-1-7 23:08
我看了下2026.1的toolchain脚本，发现默认选项为with_hdf5="__DONTUSE__"，即默认不安装HDF5。把cmake里 ...

ok，我来试一下，谢谢你

作者
Author: m1racle 时间: 2026-1-7 23:30

UW_0728. 发表于 2026-1-7 23:08
我看了下2026.1的toolchain脚本，发现默认选项为with_hdf5="__DONTUSE__"，即默认不安装HDF5。把cmake ...

1,是这个问题，现在编译成功了
2,你的环境配置，第一行少了个斜杠/
谢谢大佬

作者
Author: UW_0728. 时间: 2026-1-8 00:56

m1racle 发表于 2026-1-7 23:30
1,是这个问题，现在编译成功了
2,你的环境配置，第一行少了个斜杠/
谢谢大佬

抱歉，没懂第二点的意思

作者
Author: m1racle 时间: 2026-1-8 23:05

UW_0728. 发表于 2026-1-8 00:56
抱歉，没懂第二点的意思

cp2k-2026.1/bin

作者
Author: UW_0728. 时间: 2026-1-8 23:32

m1racle 发表于 2026-1-8 23:05
cp2k-2026.1/bin

感谢，已修正

作者
Author: Qilin 时间: 2026-1-13 15:41
把下面三行直接写入 `~/.bashrc` 会把初学者拐带坏的。再不济也应该写入 `~/env/cp2k_2026.1.env`。
```
export PATH=$PATH:/root/CP2K/src/cp2k-2026.1/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/root/CP2K/src/cp2k-2026.1/lib64
source /root/CP2K/src/cp2k-2026.1/tools/toolchain/install/setup
```
这才看到，天呐，这个人是在 root 权限下安装的。可以说很邪恶了。

作者
Author: jmliu 时间: 7 day ago
老师您好，我的系统是ubuntu 20.04，cpu是amd，我在编译cp2k2026.1的cmake的步骤使用cmake -S .. -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF -DCP2K_USE_LIBSMEAGOL=OFF -DCP2K_USE_DEEPMD=OFF -DCP2K_USE_ACE=OFF -DCP2K_USE_TREXIO=OFF -DCP2K_USE_GREENX=OFF -DCP2K_USE_LIBTORCH=OFF -DCP2K_USE_MIMIC=OFF会出现这个报错-- multicharge: Find installed package
CMake Error at CMakeLists.txt:793 (find_package):
  By not providing "Findtoml-f.cmake" in CMAKE_MODULE_PATH this project has
  asked CMake to find a package configuration file provided by "toml-f", but
  CMake did not find one.

  Could not find a package configuration file provided by "toml-f" with any
  of the following names:

toml-fConfig.cmake
toml-f-config.cmake

  Add the installation prefix of "toml-f" to CMAKE_PREFIX_PATH or set
  "toml-f_DIR" to a directory containing one of the above files.  If "toml-f"
  provides a separate development package or SDK, be sure it has been
  installed.

-- Configuring incomplete, errors occurred!修改build命令成cmake -S .. -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF -DCP2K_USE_LIBSMEAGOL=OFF -DCP2K_USE_DEEPMD=OFF -DCP2K_USE_ACE=OFF -DCP2K_USE_TREXIO=OFF -DCP2K_USE_GREENX=OFF -DCP2K_USE_LIBTORCH=OFF -DCP2K_USE_MIMIC=OFF -DCP2K_DATA_DIR=/home/ljm_test/software/cp2k-2026.1/data -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_Fortran_COMPILER=ifx -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_Fortran_COMPILER=ifx -DCMAKE_INSTALL_PREFIX=/home/ljm_test/software/cp2k-2026.1/exe/可以正常运行但是在最后make install步骤会报错(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/memory_utilities_unittest.dir/build.make:125: bin/memory_utilities_unittest.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:379: src/CMakeFiles/memory_utilities_unittest.dir/all] Error 2
make[1]: *** Waiting for unfinished jobs....
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/gx_ac_unittest.dir/build.make:125: bin/gx_ac_unittest.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:667: src/CMakeFiles/gx_ac_unittest.dir/all] Error 2
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/gemm_square_unittest.dir/build.make:125: bin/gemm_square_unittest.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:347: src/CMakeFiles/gemm_square_unittest.dir/all] Error 2
[ 98%] Built target libcp2k_unittest
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/nequip_unittest.dir/build.make:125: bin/nequip_unittest.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:571: src/CMakeFiles/nequip_unittest.dir/all] Error 2
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/parallel_rng_types_unittest.dir/build.make:125: bin/parallel_rng_types_unittest.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:411: src/CMakeFiles/parallel_rng_types_unittest.dir/all] Error 2
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/dbt_tas_unittest.dir/build.make:125: bin/dbt_tas_unittest.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:635: src/CMakeFiles/dbt_tas_unittest.dir/all] Error 2
[ 98%] Linking CXX executable ../bin/cp2k.ssmp
icpx: warning: use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
[ 99%] Linking CXX executable ../bin/xyz2dcd.ssmp
[ 99%] Linking CXX executable ../bin/graph.ssmp
icpx: warning: use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
icpx: warning: use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/cp2k-bin.dir/build.make:125: bin/cp2k.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:315: src/CMakeFiles/cp2k-bin.dir/all] Error 2
[ 99%] Linking CXX executable ../bin/dumpdcd.ssmp
icpx: warning: use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/graph.dir/build.make:125: bin/graph.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:443: src/CMakeFiles/graph.dir/all] Error 2
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/xyz2dcd.dir/build.make:125: bin/xyz2dcd.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:507: src/CMakeFiles/xyz2dcd.dir/all] Error 2
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/dumpdcd.dir/build.make:125: bin/dumpdcd.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:475: src/CMakeFiles/dumpdcd.dir/all] Error 2
[100%] Linking CXX executable ../bin/dbt_unittest.ssmp
icpx: warning: use of '-qopenmp' recommended over '-fopenmp' [-Wrecommended-option]
/usr/bin/ld: /lib/x86_64-linux-gnu/Scrt1.o: in function `_start':
(.text+0x24): undefined reference to `main'
icpx: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [src/CMakeFiles/dbt_unittest.dir/build.make:125: bin/dbt_unittest.ssmp] Error 1
make[1]: *** [CMakeFiles/Makefile2:603: src/CMakeFiles/dbt_unittest.dir/all] Error 2
make: *** [Makefile:136: all] Error 2
请问老师知道如何解决吗，谢谢了

作者
Author: UW_0728. 时间: 7 day ago
本帖最后由 UW_0728. 于 2026-1-17 02:33 编辑

1. 检查一下tblite有没有正确安装，没装tblite的话第一个命令加上-DCP2K_USE_TBLITE=OFF试试看（这个问题其实查CMakeLists.txt就知道问题所在了）（顺带一提，个人不是很推崇在-DCP2K_USE_EVERYTHING=ON基础上加-DCP2K_USE_xxx=OFF的做法，因为CP2K未来支持或需要库和依赖可能会越来越多，这样做很容易导致漏掉某个未安装的依赖从而cmake阶段报错；我认为还是根据自己toolchain中装/找的依赖手动加-DCP2K_USE_xxx=ON最为稳妥）
2. toolchain编译时用的什么编译器，make install时就用什么编译器，绝对不要混用；更何况CP2K目前对新的oneAPI的支持（尤其是ifx）不完善

P.S. 你的第二步指令没有-DCP2K_USE_EVERYTHING=ON，所以加那么一堆-DCP2K_USE_xxx=OFF没意义，而-DCP2K_USE_xxx=ON也没加几个，相当于编译时没利用上toolchain里装的大部分依赖。

作者
Author: dahai7719 时间: 6 day ago
3. 运行构建指令的时候出错，倒腾了半天还没解决，求帮助：CMake Error at CMakeLists.txt:768 (find_package):
  By not providing "Finddftd4.cmake" in CMAKE_MODULE_PATH this project has
  asked CMake to find a package configuration file provided by "dftd4", but
  CMake did not find one.

  Could not find a package configuration file provided by "dftd4" with any of
  the following names:

dftd4Config.cmake
dftd4-config.cmake

  Add the installation prefix of "dftd4" to CMAKE_PREFIX_PATH or set
  "dftd4_DIR" to a directory containing one of the above files.  If "dftd4"
  provides a separate development package or SDK, be sure it has been
  installed.

作者
Author: UW_0728. 时间: 6 day ago

dahai7719 发表于 2026-1-17 08:55
3. 运行构建指令的时候出错，倒腾了半天还没解决，求帮助：CMake Error at CMakeLists.txt:768 (find_packa ...

toolchain安装DFT-D4或tblite了吗，如果安装了的话，执行source {/path/to/cp2k}/tools/toolchain/install/setup那一步了吗

作者
Author: dahai7719 时间: 5 day ago

UW_0728. 发表于 2026-1-17 17:45
toolchain安装DFT-D4或tblite了吗，如果安装了的话，执行source {/path/to/cp2k}/tools/toolchain/instal ...

都安装了，dftd4-3.7.0，tblite-0.5.0,也显示安装成功了(toolchain/install下面各自的安装包下面都有install=successful的文件) ，也source了，但是就是不行

作者
Author: UW_0728. 时间: 5 day ago

dahai7719 发表于 2026-1-18 09:19
都安装了，dftd4-3.7.0，tblite-0.5.0,也显示安装成功了(toolchain/install下面各自的安装包下面都有inst ...

这是怎么两个都装上的，我记得如果装tblite的话会自动取消安装dftd4，因为tblite包含了dftd4；如果强制性地都安装了的话是不是有可能冲突了？

作者
Author: Biubiubiu123 时间: 5 day ago
本帖最后由 Biubiubiu123 于 2026-1-18 22:22 编辑

前辈好，ubuntu 24.04.3 cmake 中报错，没有生成可执行文件
source /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/setup
cd /home/gh/cp2k/cp2k-2026.1
mkdir build
cd build
cmake -S .. -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF -DCP2K_USE_LIBSMEAGOL=OFF -DCP2K_USE_DEEPMD=OFF -DCP2K_USE_ACE=OFF -DCP2K_USE_TREXIO=OFF -DCP2K_USE_GREENX=OFF -DCP2K_USE_LIBTORCH=OFF -DCP2K_USE_MIMIC=OFF -DCMAKE_INSTALL_PREFIX=/home/gh/cp2k/cp2k-2026.1/exe/ -DCP2K_DATA_DIR=/home/gh/cp2k/cp2k-2026.1/data
make install -j40

log信息
[ 52%] Linking CXX shared library libcp2k.so
[ 98%] Built target cp2k
[ 98%] Building Fortran object src/CMakeFiles/gemm_square_unittest.dir/common/gemm_square_unittest.F.o
[ 98%] Building Fortran object src/CMakeFiles/parallel_rng_types_unittest.dir/common/parallel_rng_types_unittest.F.o
[ 98%] Building Fortran object src/CMakeFiles/cp2k-bin.dir/start/cp2k.F.o
[ 98%] Building Fortran object src/CMakeFiles/memory_utilities_unittest.dir/common/memory_utilities_unittest.F.o
[ 98%] Building Fortran object src/CMakeFiles/graph.dir/metadyn_tools/graph.F.o
[ 98%] Building Fortran object src/CMakeFiles/xyz2dcd.dir/motion/xyz2dcd.F.o
[ 98%] Building Fortran object src/CMakeFiles/dbt_unittest.dir/dbt/dbt_unittest.F.o
[ 98%] Building Fortran object src/CMakeFiles/dumpdcd.dir/motion/dumpdcd.F.o
[ 98%] Building C object src/CMakeFiles/libcp2k_unittest.dir/start/libcp2k_unittest.c.o
[ 98%] Building Fortran object src/CMakeFiles/nequip_unittest.dir/nequip_unittest.F.o
[ 98%] Building Fortran object src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F.o
[ 98%] Building Fortran object src/CMakeFiles/dbt_tas_unittest.dir/dbt/tas/dbt_tas_unittest.F.o
[ 98%] Linking CXX executable ../bin/gx_ac_unittest.psmp
[ 98%] Linking CXX executable ../bin/libcp2k_unittest.psmp
[ 98%] Linking CXX executable ../bin/gemm_square_unittest.psmp
[ 98%] Linking CXX executable ../bin/memory_utilities_unittest.psmp
[ 98%] Linking CXX executable ../bin/parallel_rng_types_unittest.psmp
[ 98%] Linking CXX executable ../bin/nequip_unittest.psmp
[ 98%] Linking CXX executable ../bin/dbt_tas_unittest.psmp
...
...
...

collect2: error: ld returned 1 exit status
make[2]: *** [src/CMakeFiles/graph.dir/build.make:136：bin/graph.psmp] 错误 1
make[1]: *** [CMakeFiles/Makefile2:443：src/CMakeFiles/graph.dir/all] 错误 2
make: *** [Makefile:136：all] 错误 2

作者
Author: UW_0728. 时间: 5 day ago

Biubiubiu123 发表于 2026-1-18 22:05
前辈好，ubuntu 24.04.3 cmake 中报错，没有生成可执行文件
source /home/gh/cp2k/cp2k-2026.1/tools/tool ...

关键的那几行报错原因你恰好给省略掉了……

作者
Author: Biubiubiu123 时间: 5 day ago

UW_0728. 发表于 2026-1-18 22:36
关键的那几行报错原因你恰好给省略掉了……

sorrysorry，再帮忙看下，我以为就中间不重要的
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_f2c'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Alltoallw_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_ack_failed'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_failure_ack'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Exscan_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_agree'
/usr/bin/ld: /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so: undefined reference to `gotoblas'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Scatterv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_get_nth_pset'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Neighbor_allgather_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_get_errhandler'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Neighbor_alltoallv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Alltoall_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Status_f082f'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Psend_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Precv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Bcast_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_revoke'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Allreduce_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Allgather_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_is_revoked'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Neighbor_alltoall_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Isendrecv'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Group_from_session_pset'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Info_create_env'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_get_pset_info'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Gather_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_finalize'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_set_errhandler'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `ompi_instance_count'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_iagree'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Reduce_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Comm_create_from_group'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Comm_idup_with_info'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Reduce_scatter_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Scan_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Barrier_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Parrived'
collect2: error: ld returned 1 exit status
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Pready_list'
make[2]: *** [src/CMakeFiles/graph.dir/build.make:136：bin/graph.psmp] 错误 1
make[1]: *** [CMakeFiles/Makefile2:443：src/CMakeFiles/graph.dir/all] 错误 2
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_shrink'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_failure_get_acked'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Neighbor_allgatherv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Neighbor_alltoallw_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Isendrecv_replace'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Status_f2f08'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_get_num_psets'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Alltoallv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Pready'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Intercomm_create_from_groups'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Scatter_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_call_errhandler'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_get_failed'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Reduce_scatter_block_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Gatherv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Allgatherv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Pready_range'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_c2f'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_get_info'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_f2c'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Alltoallw_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_ack_failed'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_failure_ack'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Exscan_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_agree'
/usr/bin/ld: /usr/lib/x86_64-linux-gnu/openblas-pthread/libblas.so: undefined reference to `gotoblas'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Scatterv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_get_nth_pset'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Neighbor_allgather_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_get_errhandler'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Neighbor_alltoallv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Alltoall_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Status_f082f'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Psend_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Precv_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Bcast_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_revoke'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Allreduce_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Allgather_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_is_revoked'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Neighbor_alltoall_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Isendrecv'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Group_from_session_pset'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Info_create_env'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_get_pset_info'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Gather_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_finalize'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Session_set_errhandler'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `ompi_instance_count'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPIX_Comm_iagree'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Reduce_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Comm_create_from_group'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Comm_idup_with_info'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Reduce_scatter_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Scan_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Barrier_init'
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9/lib/libmpi_mpifh.so: undefined reference to `PMPI_Parrived'
collect2: error: ld returned 1 exit status
make[2]: *** [src/CMakeFiles/dbt_unittest.dir/build.make:136：bin/dbt_unittest.psmp] 错误 1
make[1]: *** [CMakeFiles/Makefile2:603：src/CMakeFiles/dbt_unittest.dir/all] 错误 2
make: *** [Makefile:136：all] 错误 2

作者
Author: UW_0728. 时间: 5 day ago

Biubiubiu123 发表于 2026-1-18 22:43
sorrysorry，再帮忙看下，我以为就中间不重要的
/usr/bin/ld: /home/gh/cp2k/cp2k-2026.1/tools/toolcha ...

应该是toolchain编译或者程序编译环节出了问题，说清楚编译环境，以及编译cp2k时用的编译器是否和编译toolchain工具集时的一致

作者
Author: dahai7719 时间: 4 day ago

UW_0728. 发表于 2026-1-18 13:02
这是怎么两个都装上的，我记得如果装tblite的话会自动取消安装dftd4，因为tblite包含了dftd4；如果强制性 ...

因为用tootchain安装后（--with-dftd4=install),到了Cmake的时候会出现同样的出错问题，找不到dftd4的安装包，在install文件夹下也找不到，于是我用了（--with-dftd4没有加=install)重新toolchain了一遍之后Install里面就出现了dftd4-3.7.0, 但是source 过后cmake 还是出现了同样的问题，因此不知道是怎么回事？

作者
Author: Biubiubiu123 时间: 4 day ago
本帖最后由 Biubiubiu123 于 2026-1-19 17:42 编辑

UW_0728. 发表于 2026-1-18 23:01
应该是toolchain编译或者程序编译环节出了问题，说清楚编译环境，以及编译cp2k时用的编译器是否和编译too ...

电脑装过orca，是不是因为有两个openmpi。
Compiling with 10 processes for target native.
==================== Finding GCC from system paths ====================
path to gcc is /usr/bin/gcc
path to g++ is /usr/bin/g++
path to gfortran is /usr/bin/gfortran
GCC compiler version 13.3.0 found
Found include directory /usr/include
Found lib directory /usr/lib/x86_64-linux-gnu
Step gcc took 0.00 seconds.
Step intel took 0.00 seconds.
Step amd took 0.00 seconds.
==================== Getting proc arch info using OpenBLAS tools ====================
wget  --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.30.tar.gz -O OpenBLAS-0.3.30.tar.gz
OpenBLAS-0.3.30.tar.gz: 成功
Checksum of OpenBLAS-0.3.30.tar.gz Ok
OpenBLAS detected LIBCORE = zen
OpenBLAS detected ARCH = x86_64
==================== Installing CMake ====================
wget  --quiet https://www.cp2k.org/static/down ... 1.7-linux-x86_64.sh -O cmake-3.31.7-linux-x86_64.sh
cmake-3.31.7-linux-x86_64.sh: 成功
Checksum of cmake-3.31.7-linux-x86_64.sh Ok
Installing from scratch into /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/cmake-3.31.7
Step cmake took 21.00 seconds.
==================== Installing Ninja  ====================
wget  --quiet https://www.cp2k.org/static/downloads/ninja-v1.13.1.tar.gz -O ninja-v1.13.1.tar.gz
ninja-v1.13.1.tar.gz: 成功
Checksum of ninja-v1.13.1.tar.gz Ok
Installing from scratch into /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/ninja-v1.13.1
Step ninja took 10.00 seconds.
==================== Installing OpenMPI ====================
wget  --quiet https://www.cp2k.org/static/downloads/openmpi-5.0.9.tar.bz2 -O openmpi-5.0.9.tar.bz2
openmpi-5.0.9.tar.bz2: 成功
Checksum of openmpi-5.0.9.tar.bz2 Ok
Installing from scratch into /home/gh/cp2k/cp2k-2026.1/tools/toolchain/install/openmpi-5.0.9

作者
Author: 乐平 时间: 4 day ago

UW_0728. 发表于 2026-1-7 23:08
我看了下2026.1的toolchain脚本，发现默认选项为with_hdf5="__DONTUSE__"，即默认不安装HDF5。把cmake ...

这个问题在两周前 CP2K 的 Github 上也有人提出来了，但是开发者到现在并没有回应……
https://github.com/cp2k/cp2k/issues/4674

作者
Author: 乐平 时间: 4 day ago

Qilin 发表于 2026-1-13 15:41
把下面三行直接写入 `~/.bashrc` 会把初学者拐带坏的。再不济也应该写入 `~/env/cp2k_2026.1.env`。
```
...

这不能怪作者，是 Sob 带出来的

作者
Author: 乐平 时间: 4 day ago
本帖最后由乐平于 2026-1-19 18:07 编辑

正式编译 cp2k 之前的各种库的编译还是老样子，后面正式编译 cp2k 才换成了 cmake

cmake 编译模式并没有“报错概率更低一点” ……

CP2K 开发者们一贯的简陋手册是罪恶之源……
官网手册编译的例子 https://manual.cp2k.org/trunk/ge ... source.html#example

cd <CP2K_REPOSITORY>
mkdir build/
cmake -S . -B build \
-GNinja \
-DCP2K_USE_LIBXC=ON \
-DCP2K_USE_LIBINT2=ON \
-DCP2K_USE_SPGLIB=ON \
-DCP2K_USE_ELPA=ON \
-DCP2K_USE_SPLA=ON \
-DCP2K_USE_SIRIUS=ON \
-DCP2K_USE_COSMA=ON \
-DCP2K_USE_ACCEL=CUDA -DCP2K_WITH_GPU=A100
cmake --build build -j 32

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第一个选项 -GNinja 至少在我这里是没法正常编译的，已经给 CP2K 的 Github 提了 issue
https://github.com/cp2k/cp2k/issues/4705

去掉 -GNinja 选项之后，Spglib 又报错说 Component omp of Spglib: NOT FOUND
之前 make 的时代是从来没有这种报错的……

作者
Author: UW_0728. 时间: 4 day ago
本帖最后由 UW_0728. 于 2026-1-19 19:46 编辑

乐平发表于 2026-1-19 18:06
正式编译 cp2k 之前的各种库的编译还是老样子，后面正式编译 cp2k 才换成了 cmake

cmake 编译模式并没 ...

我没出过这样的问题
手册里那个应该是带GPU加速的，对我来说没意义
带个-G Ninja也不知道用处在哪儿

作者
Author: UW_0728. 时间: 4 day ago

Biubiubiu123 发表于 2026-1-19 17:32
电脑装过orca，是不是因为有两个openmpi。
Compiling with 10 processes for target native.
========= ...

应该是。你如果之前有OpenMPI的话直接--with-openmpi=system就可以了，否则可能会起冲突。鉴于你这也不知道是用哪套编译出来的，不行就把install文件夹删了，加上上面说的选项从头开始吧

作者
Author: UW_0728. 时间: 4 day ago

Qilin 发表于 2026-1-13 15:41
把下面三行直接写入 `~/.bashrc` 会把初学者拐带坏的。再不济也应该写入 `~/env/cp2k_2026.1.env`。
```
...

单另写个环境变量文件多此一举，我又没有区分不同环境的需要，需要区分不同环境的应该也不是初学者水平了，要么就是计算集群
在自己的个人电脑上开root用户完全可行，没有权限限制，畅行无阻，我也没有因为用root把系统搞不对劲过

作者
Author: UW_0728. 时间: 4 day ago

dahai7719 发表于 2026-1-19 07:54
因为用tootchain安装后（--with-dftd4=install),到了Cmake的时候会出现同样的出错问题，找不到dftd4的安 ...

加--with-dftd4和--with-dftd4=install没有区别。有可能你toolchain一步没弄成功就急着编译CP2K了，注意运行toolchain脚本安装依赖过程中的提示

作者
Author: 乐平 时间: 4 day ago

UW_0728. 发表于 2026-1-19 19:35
我没出过这样的问题
手册里那个应该是带GPU加速的，对我来说没意义
带个-G Ninja也不知道用处在哪儿

跟 GPU 没有任何关系……

如果你在 cp2k 的路径下进入 cmake 目录，里面有 cmake_cp2k.sh 文件，打开它就能看到

elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
# TODO Re-enable SIRIUS once performance regression of COSMA is fixed:
# https://github.com/cp2k/cp2k/issues/4663
cmake \
-GNinja \
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-DCP2K_USE_EVERYTHING=ON \
-DCP2K_USE_DLAF=OFF \
-DCP2K_USE_PEXSI=OFF \
-DCP2K_USE_SIRIUS=OFF \
-Werror=dev \
.. |& tee ./cmake.log
CMAKE_EXIT_CODE=$?

复制代码

作者
Author: UW_0728. 时间: 3 day ago
本帖最后由 UW_0728. 于 2026-1-20 11:33 编辑

乐平发表于 2026-1-19 22:20
跟 GPU 没有任何关系……

如果你在 cp2k 的路径下进入 cmake 目录，里面有 cmake_cp2k.sh 文件，打开 ...

那个Issue有回复了
顺带一提，如果cmake环节出错而重新构建时，cmake默认会在考虑新构建选项的同时从失败的地方继续（类似于新的选项在一定程度上是叠加而非完全覆盖？），因此为保险起见一定要先清空build目录下产生的所有文件（rm -rf *）再执行cmake，以免和残留的缓存文件起冲突；我根据那个回复合理怀疑你没有删旧的缓存文件直接重新cmake导致的出错

作者
Author: 乐平 时间: 前天 12:07
本帖最后由乐平于 2026-1-21 12:18 编辑

UW_0728. 发表于 2026-1-20 11:26
那个Issue有回复了
顺带一提，如果cmake环节出错而重新构建时，cmake默认会在考虑新构建选项的同时从失 ...

谢谢讨论
感觉 CP2K 用来 cmake 之后把编译弄得更复杂了。
从 issue 里反馈的信息来看，需要根据报错把该补上的参数都补上，而参数均来自下面的链接里各个库
https://manual.cp2k.org/trunk/technologies/libraries.html

根据上面的链接，将所有没有在 toolchain 里预先安装的库都需要 OFF 掉。

我预先编译的库有

./install_cp2k_toolchain.sh --with-mkl=system --with-gcc=system --with-openmpi=install --with-plumed=install --with-tblite=install --with-hdf5=install

复制代码

我的 cmake 命令是

cmake -S . -B build -DCP2K_USE_MPI=ON -DCP2K_USE_FFTW3=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_LIBXC=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_VORI=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_LIBXSMM=ON -DCP2K_USE_PLUMED=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_LIBVDWXC=ON -DCP2K_USE_SIRIUS_DFTD4=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_TBLITE=ON -DCP2K_USE_HDF5=ON -DCP2K_USE_LIBSMEAGOL=OFF -DCP2K_USE_DEEPMD=OFF -DCP2K_USE_ACE=OFF -DCP2K_USE_LIBTORCH=OFF -DCP2K_USE_MIMIC=OFF -DCP2K_USE_TREXIO=OFF -DCP2K_USE_GREENX=OFF

复制代码

也就是说，需要把没有预先安装的 libsmeagol, DeePMD, ACE, LibTorch, MIMIC，TREXIO, GreenX 这些库都 OFF （命令中最后 7 个）

-DCP2K_USE_LIBSMEAGOL=OFF -DCP2K_USE_DEEPMD=OFF -DCP2K_USE_ACE=OFF -DCP2K_USE_LIBTORCH=OFF -DCP2K_USE_MIMIC=OFF -DCP2K_USE_TREXIO=OFF -DCP2K_USE_GREENX=OFF
复制代码

另外，我没有指定 -DCMAKE_INSTALL_PREFIX= 参数，编译之后 CP2K 可执行程序放在 ~/cp2k-2026.01/build/bin 目录下了。而不是您说的 /usr/local 目录下。

作者
Author: UW_0728. 时间: 前天 16:02
本帖最后由 UW_0728. 于 2026-1-21 16:03 编辑

乐平发表于 2026-1-21 12:07
谢谢讨论
感觉 CP2K 用来 cmake 之后把编译弄得更复杂了。
从 issue 里反馈的信息来看，需要根据报错把 ...

另外，我没有指定 -DCMAKE_INSTALL_PREFIX= 参数，编译之后 CP2K 可执行程序放在 ~/cp2k-2026.01/build/bin 目录下了。而不是您说的 /usr/local 目录下。

这里指的是install之后的路径，而非编译后未安装时的路径。

将所有没有在 toolchain 里预先安装的库都需要 OFF 掉。

我没加那些OFF的选项，但也没出任何问题

作者
Author: 乐平 时间: 前天 16:08
本帖最后由乐平于 2026-1-21 16:30 编辑

UW_0728. 发表于 2026-1-21 16:02
这里指的是install之后的路径，而非编译后未安装时的路径。

我没加那些OFF的选项，但也没出任何问题

并不是 “而非编译后未安装时的路径”

cmake --build build -j 32

之后，在 ~/cp2k-2026.01/build/bin 目录下就是

cp2k.psmp dbt_unittest.psmp graph.psmp gx_ac_unittest.psmp nequip_unittest.psmp
dbm_miniapp.psmp dumpdcd.psmp grid_miniapp.psmp libcp2k_unittest.psmp parallel_rng_types_unittest.psmp
dbt_tas_unittest.psmp gemm_square_unittest.psmp grid_unittest.psmp memory_utilities_unittest.psmp xyz2dcd.psmp

复制代码

另外，我发现您最后编译用的是 make install -jN，而不是您标题里说的 cmake

而 CP2K-2026.01 推荐的 cmake 是

========================== usage =========================
Done!
To use the installed tools and libraries and cp2k version
compiled with it you will first need to execute at the prompt:
source /public/apps/cp2k/202601/tools/toolchain/install/setup
If you invoked the toolchain with --install-all then you can proceed to build cp2k like this:
cd cp2k/
cmake -S . -B build -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_PEXSI=OFF
cmake --build build -j 32
If you installed only some packages then you'll have to assemble the matching cmake command yourself.
For available build options see: https://manual.cp2k.org/trunk/getting-started/build-from-source.html

复制代码

您最终稿的编译跟您前面写的一大段完全背道而驰了……

作者
Author: UW_0728. 时间: 前天 17:01
本帖最后由 UW_0728. 于 2026-1-21 17:12 编辑

乐平发表于 2026-1-21 16:08
并不是 “而非编译后未安装时的路径”

cmake --build build -j 32

"cmake --build build -j N"后其实还有一步"cmake --install build"，执行了这一步带"--install"的指令才会安装到${CMAKE_INSTALL_PREFIX}所指的地方，只是这个指令CP2K手册里没有提及而已（附：cmake --install指令无法也无需带-j）。多做一步install是为了编译和安装后（如果硬盘空间吃紧）可以直接把build目录删除掉（或者不删掉但执行make clean），能节省出1GB左右的空间。
另外注意cmake执行后build目录里是生成了Makefile的（但是显然不是之前的GNU Makefile的格式），因此make指令完全可以用，切到build目录下（cd build）就可以用了；在此情况下，"make -j N"等价于"cmake --build . -j N"；"make install -j N"等价于"cmake --build . -j N && cmake --install ."。

作者
Author: kogareru1z 时间: yesterday 10:25
请问各位有遇到cp2k2026.1版的性能问题吗？我发现对于同一个任务同样的设置，最新版的scf从第二步开始的耗时是2025.2版的4倍以上，参考的是sob老师的教程且我自己也编译了mkl版，结果都是一样，很不解

作者
Author: UW_0728. 时间: yesterday 12:43

kogareru1z 发表于 2026-1-22 10:25
请问各位有遇到cp2k2026.1版的性能问题吗？我发现对于同一个任务同样的设置，最新版的scf从第二步开始的耗 ...

没遇到。输入文件发来我再测一测

作者
Author: kogareru1z 时间: yesterday 13:25

UW_0728. 发表于 2026-1-22 12:43
没遇到。输入文件发来我再测一测

这是输入文件

作者
Author: UW_0728. 时间: yesterday 15:48
本帖最后由 UW_0728. 于 2026-1-22 15:51 编辑

kogareru1z 发表于 2026-1-22 13:25
这是输入文件

我简单试了下，没有这样的问题：（我看到你发的另一个帖子里面带的输出显示了）

SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 32.6 0.70457347 -38566.0388841912 -3.86E+04
2 Broy./Diag. 0.40E+00 38.6 1.56786457 -38770.3746255539 -2.04E+02
3 Broy./Diag. 0.40E+00 38.2 1.34567754 -38569.9193082223 2.00E+02

复制代码

怀疑是你编译或者编译环境的问题

作者
Author: kogareru1z 时间: yesterday 16:49

UW_0728. 发表于 2026-1-22 15:48
我简单试了下，没有这样的问题：（我看到你发的另一个帖子里面带的输出显示了）
怀疑是你编译或者编译环 ...

太奇怪了，我重启电脑又在另一个目录进行测试，发现当我添加LEVEL_SHIFT 0.5关键词后，计算耗时就大幅增加，很诡异

作者
Author: UW_0728. 时间: yesterday 16:50

kogareru1z 发表于 2026-1-22 16:49
太奇怪了，我重启电脑又在另一个目录进行测试，发现当我添加LEVEL_SHIFT 0.5关键词后，计算耗时就大幅 ...

应该是编译问题，能级移动设置不应该显著影响SCF计算速度

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