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标题: 求助cp2k.2025.2版本安装问题，tblite出错 [打印本页]
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Author: 1138711019    时间: 9 hour ago
标题: 求助cp2k.2025.2版本安装问题，tblite出错
由于2025.2版本的dftd4集合到了tblite中，正好也想用xtb-gfn2，于是就直接安装了tblite。但是这个模块似乎有点问题？好像跟之前论坛里提到的dftd4安装出错一样？求解决~


安装的时候使用如下代码进行编译：
  1. ./install_cp2k_toolchain.sh  --with-cmake=system  --with-mkl=system --with-fftw=install --with-elpa=no --with-sirius=no --with-libtorch=no --with-plumed=install --with-ninja=install  --with-libvdwxc=no --with-tblite=install
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但是在最后make阶段出现了问题，报错代码如下：
  1. /home/nemlab/Downloads/cp2k-2025.2/src/tblite_types.F:17:7:

  3.    17 |    USE mctc_io, ONLY: structure_type, new
  4.       |       1
  5. Error: The rank of the element in the structure constructor at (1) does not match that of the component (0/1)
  6. /home/nemlab/Downloads/cp2k-2025.2/src/tblite_types.F:18:7:

  8.    18 |    USE tblite_xtb_calculator, ONLY: xtb_calculator
  9.       |       1
  10. Error: Invalid initialization expression for ALLOCATABLE component ‘repulsion’ in structure constructor at (1)
  11. make[3]: *** [/home/nemlab/Downloads/cp2k-2025.2/Makefile:517: tblite_types.o] Error 1
  12. make[3]: *** Waiting for unfinished jobs....
  13. /usr/bin/gfortran -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native  -O3 -funroll-loops     -m64 -I/opt/intel/oneapi/mkl/2022.1.0/include -I/opt/intel/oneapi/mkl/2022.1.0/include/fftw -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/libxc-7.0.0/include' -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/COSMA-2.7.0/include' -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/gsl-2.8/include' -I/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/spglib-2.5.0/include -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/tblite-0.4.0/include/s-dftd3/GNU-9.4.0' -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/tblite-0.4.0/include/dftd4/GNU-9.4.0' -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/tblite-0.4.0/include/tblite/GNU-9.4.0' -I'/home/nemlab/Downloads/cp2k-2025.2/tools/toolchain/install/dbcsr-2.8.0/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__TBLITE -D__DFTD4 -D__DBCSR    -D__COMPILE_ARCH=""local"" -D__COMPILE_DATE=""2025年 08月 22日 星期五 10:50:05 CST"" -D__COMPILE_HOST=""nemlab-hpc"" -D__COMPILE_REVISION=""git:3158929"" -D__DATA_DIR=""/home/nemlab/Downloads/cp2k-2025.2/data"" -D__SHORT_FILE__=""eri_mme/eri_mme_lattice_summation.F"" -I'/home/nemlab/Downloads/cp2k-2025.2/src/eri_mme/' -I'/home/nemlab/Downloads/cp2k-2025.2/obj/local/ssmp/exts/dbcsr' eri_mme_lattice_summation.F90
  14. make[2]: *** [/home/nemlab/Downloads/cp2k-2025.2/Makefile:148: all] Error 2
  15. make[1]: *** [/home/nemlab/Downloads/cp2k-2025.2/Makefile:130: psmp] Error 2
  16. make[1]: *** Waiting for unfinished jobs....
  17. make[2]: *** [/home/nemlab/Downloads/cp2k-2025.2/Makefile:148: all] Error 2
  18. make[1]: *** [/home/nemlab/Downloads/cp2k-2025.2/Makefile:130: ssmp] Error 2
  19. make: *** [Makefile:125: all] Error 2
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