CP2K第一性原理程序在Linux中的安装方法

roosterpan

sobereva 发表于 2025-4-24 18:23
OpenBLAS包不完整，重新下

好的，谢谢老师！

hahajisuanxuexi

联网状态下在toolchain命令里加上“--with-ninja --with-dftd4”已经不能自动正确安装dftd4包了，好像是因为dftd4包的自动安装程序会下载最新版本的依赖库mctc、multicharge，而这些最新版本的依赖库会导致安装报错，根据该帖（http://bbs.keinsci.com/thread-47650-2-1.html）里网友的介绍，必须手动下载老版本的依赖库放到指定位置才能正确完成dftd4的安装。

sobereva

hahajisuanxuexi 发表于 2025-4-30 16:45
联网状态下在toolchain命令里加上“--with-ninja --with-dftd4”已经不能自动正确安装dftd4包了，好像是因 ...

之前我装cp2k 2025.1没遇到任何问题
当若目前有这个问题，大概率2025.2开发者会解决，本文不打算做改动

牧生

近几日给rockylinux9.5的新机器装软件，发现死活不能成功编译CP2K2025.1，即使换了almalinux，用了9.6，也用了10.0，但始终卡在这里，根本装不上CP2K。但我以前相同命令安装CP2K非常正常的啊。

我用的命令是./install_cp2k_toolchain.sh --with-sirius=no --with-openmpi=install --with-plumed=install

这个应该怎么解决呢

libint-v2.6.0-cp2k-lmax-5.tgz is found
Installing from scratch into /home/jing/software/cp2k-2025.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5
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CXX src/CR_DerivGaussP0InBra_aB_i001__0__d__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
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In file included from /usr/lib/gcc/x86_64-redhat-linux/11/include/immintrin.h:49,
                 from /usr/lib/gcc/x86_64-redhat-linux/11/include/x86intrin.h:32,
                 from ./include/libint2/util/vector_x86.h:32,
                 from ./include/libint2/util/vector.h:186,
                 from ./include/libint2_types.h:24,
                 from ./include/libint2/util/generated/libint2_types.h:29,
                 from ./include/libint2.h:35,
                 from src/CR_DerivGaussP0InBra_aB_h100__0__k__1___TwoPRep_s__0__s__1___Ab__up_0.cc:21:
/usr/lib/gcc/x86_64-redhat-linux/11/include/avx512fintrin.h:1887:1: internal compiler error: in make_id_declarator, at cp/parser.c:1547
1887 | _mm512_mask_rsqrt14_ps (__m512 __W, __mmask16 __U, __m512 __A)
      | ^~~~~~~~~~~~~~~~~~~~~~
CXX src/CR_DerivGaussP0InBra_aB_i001__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
Please submit a full bug report,
with preprocessed source if appropriate.
See <http://bugs.almalinux.org/> for instructions.
CXX src/CR_DerivGaussP0InBra_aB_i001__0__i__1___TwoPRep_s__0__s__1___Ab__up_0.lo
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CXX src/CR_DerivGaussP0InBra_aB_i001__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
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The bug is not reproducible, so it is likely a hardware or OS problem.
make: *** [MakeSuffixRules:16: src/CR_DerivGaussP0InBra_aB_h100__0__k__1___TwoPRep_s__0__s__1___Ab__up_0.lo] Error 1
make: *** Waiting for unfinished jobs....

sobereva

牧生 发表于 2025-6-13 18:28
近几日给rockylinux9.5的新机器装软件，发现死活不能成功编译CP2K2025.1，即使换了almalinux，用了9.6，也 ...

可能是编译器与CP2K版本兼容性问题
我用RockyLinux 9.0自带的gcc-gfortran编译2025.1没遇到丝毫问题

牧生

sobereva 发表于 2025-6-14 04:40
可能是编译器与CP2K版本兼容性问题
我用RockyLinux 9.0自带的gcc-gfortran编译2025.1没遇到丝毫问题

我从RockyLinux 8到RockyLinux 9.5，全都编译过CP2K，全都没有任何问题，。。

唯独近几日，在RockyLinux 9.5编译CP2K 2025.1失败，于是换RockyLinux 9.6，RockyLinux 10.0，Almalimux 9系列，全都在这一步失败。即使又换用CP2K2024.3，也在这一步失败。

我再排查一下原因。

https://github.com/cp2k/cp2k/releases/tag/v2025.2 发布新版

生煎小馒头

老师您好，我的系统是centos8.4，cpu是amd，我在编译cp2k2025.2本体的时候会出现这个报错/public/home/guojiasen/software/cp2k-2025.2/tools/build_utils/fypp -n --line-marker-format=gfortran5 /public/home/guojiasen/software/cp2k-2025.2/src/dbt/dbt_split.F dbt_split.F90
p_file_read_at_all_c':
dbcsr_mpiwrap.F:(.text+0xd53): undefined reference to `mpi_file_read_at_all_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_file_read_at_all_cv':
dbcsr_mpiwrap.F:(.text+0xe56): undefined reference to `mpi_file_read_at_all_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_file_write_at_all_c':
dbcsr_mpiwrap.F:(.text+0xf13): undefined reference to `mpi_file_write_at_all_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_file_write_at_all_cv':
dbcsr_mpiwrap.F:(.text+0x1013): undefined reference to `mpi_file_write_at_all_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_file_write_at_c':
dbcsr_mpiwrap.F:(.text+0x10c3): undefined reference to `mpi_file_write_at_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_file_write_at_cv':
dbcsr_mpiwrap.F:(.text+0x11c3): undefined reference to `mpi_file_write_at_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_deallocate_c':
dbcsr_mpiwrap.F:(.text+0x1283): undefined reference to `mpi_free_mem_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_allocate_c':
dbcsr_mpiwrap.F:(.text+0x1327): undefined reference to `mpi_type_size_'
dbcsr_mpiwrap.F:(.text+0x135b): undefined reference to `mpi_alloc_mem_cptr_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_type_indexed_make_c':
dbcsr_mpiwrap.F:(.text+0x153e): undefined reference to `mpi_type_indexed_'
dbcsr_mpiwrap.F:(.text+0x155b): undefined reference to `mpi_type_commit_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_rget_cv':
dbcsr_mpiwrap.F:(.text+0x17ae): undefined reference to `mpi_rget_'
/public/home/guojiasen/software/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/lib/libdbcsr.a(dbcsr_mpiwrap.F.o): In function `__dbcsr_mpiwrap_MOD_mp_win_create_cv':
dbcsr_mpiwrap.F:(.text+0x18ef): undefined reference to `mpi_win_create_'
dbcsr_mpiwrap.F:(.text+0x1942): undefined reference to `mpi_wi
dbcsr_mpiwrap.F:(.text+0x1edf): undefined reference to `mpi_irecv_'
dbcsr_mpiwrap.F:(.text+0x1f2d): undefined reference to `mpi_isend_'
dbcsr_mpiwrap.F:(.text+0x1fa6): undefined reference to `mpi_irecv_'
dbcsr_mpiwrap.F:(.text+0x2008): undefined reference to `mpi_isend_'
请问老师知道如何解决吗，谢谢了

UW_0728.

生煎小馒头 发表于 2025-10-29 15:16
老师您好，我的系统是centos8.4，cpu是amd，我在编译cp2k2025.2本体的时候会出现这个报错/public/home/guoj ...

见http://bbs.keinsci.com/thread-57721-1-1.html的#6：

与toolchain安装dbcsr有关。具体来说就是ssmp是无MPI并行的版本，程序编译时却错误地尝试解析dbscr库里面mpi相关的代码；大概率是arch目录里的local.ssmp出了问题，有精力想鼓捣的话可以研究研究。我认为最省事的办法就是干脆不编译ssmp，只用psmp；也可以toolchain选项加个--with-dbcsr=no，让cp2k直接用附带子模块形式的DBCSR。

新的2026.1版本改成了cmake，无法同时编译ssmp和psmp，因此也不存在这个问题。关于cmake编译的一些事项，可以看看我的另一个帖子：http://bbs.keinsci.com/thread-57682-1-1.html

sobereva

由于CP2K 2026开始编译方式有了很大变化，重写了本文，加入了CP2K 2026的编译方法

jmliu

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