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
CXX src/CR_DerivGaussP0InBra_aB_i001__0__i__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i001__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i001__0__k__1___TwoPRep_s__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i001__0__k__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i001__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i001__0__l__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i001__0__m__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i001__0__ps__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i001__0__s__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i001__0__s__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__d__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__d__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__f__1___TwoPRep_s__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__f__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__f__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__g__1___TwoPRep_s__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__g__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__g__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__h__1___TwoPRep_s__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__h__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__h__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__i__1___TwoPRep_s__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__i__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__i__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__k__1___TwoPRep_s__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__k__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__l__1___TwoPRep_s__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__l__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__m__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__ps__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__s__1___TwoPRep_unit__0__s__1___Ab__up_0.lo
CXX src/CR_aB_Y0__0___Overlap_Y0__0___Ab__up_.lo
CXX src/CR_DerivGaussP0InBra_aB_i010__0__s__1___TwoPRep_unit__0__unit__1___Ab__up_0.lo
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