[CP2K-user] [CP2K:16440] Re: LibXC wrap error during cp2k compilation
'Frederick Stein' via cp2k
cp2k at googlegroups.com
Fri Jan 7 10:45:05 UTC 2022
Dear Mayank,
There shouldn't be any issue with the xc_libxc_wrap.F file because we can
successfully compile and run it with the Intel compiler (see our
dashboard). I guess there happened a mistake with the compilation of LibXC,
maybe the toolchain has chosen the wrong compilers. Can you post the
contents of the logfiles (configure.log, make.log) and the arch file. I
think you can find them at install/libxc-5.1.7 (or similar) in the
toolchain directory.
Best,
Frederick
mayank... at gmail.com schrieb am Donnerstag, 6. Januar 2022 um 19:26:05 UTC+1:
> Hi,
>
> I am trying to recompile v10.0 code (git:26f8803) with intel compiler
> (v20.0).
>
> I am using the toolchain script with following commands options:
>
> ./install_cp2k_toolchain.sh --with-intelmpi=system --with-mkl=system
> --with-plumed --with-hdf5=install
>
> After sourcing the newly created setup file, I ran the sample
> Linux-x86-64-intel.psmp arch file with LibInt commented out for testing
> purposes. However during run I encountered the following error:
>
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(33): error #7013: This module file
> was not generated by any release of this compiler. [XC_F03_LIB_M]
> USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
> -------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(159): error #6406: Conflicting
> attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]
> TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
> -----------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(167): error #6406: Conflicting
> attributes or multiple declaration of name. [XC_F03_FUNC_REFERENCE_T]
> TYPE(xc_f03_func_reference_t) :: xc_ref
> -----------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(207): error #6406: Conflicting
> attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]
> TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
> -----------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(221): error #6406: Conflicting
> attributes or multiple declaration of name. [XC_F03_FUNC_REFERENCE_T]
> TYPE(xc_f03_func_reference_t) :: xc_ref
> -----------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(383): error #6406: Conflicting
> attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]
> TYPE(xc_f03_func_info_t) :: xc_info
> -----------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(408): error #6406: Conflicting
> attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]
> TYPE(xc_f03_func_info_t) :: xc_info
> -----------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(409): error #6406: Conflicting
> attributes or multiple declaration of name. [XC_F03_FUNC_T]
> TYPE(xc_f03_func_t) :: xc_func
> -----------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(449): error #6406: Conflicting
> attributes or multiple declaration of name. [XC_F03_FUNC_T]
> TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func
> -----------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(450): error #6406: Conflicting
> attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]
> TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info
> -----------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(33): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNC_END]
> USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(34): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNC_INIT]
> xc_f03_func_init, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(35): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNCTIONAL_GET_NAME]
> xc_f03_functional_get_name, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(36): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNC_SET_EXT_PARAMS]
> xc_f03_func_set_ext_params, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(37): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNCTIONAL_GET_NUMBER]
> xc_f03_functional_get_number, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(38): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_AVAILABLE_FUNCTIONAL_NUMBERS]
> xc_f03_available_functional_numbers, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(39): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_AVAILABLE_FUNCTIONAL_NAMES]
> xc_f03_available_functional_names, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(40): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_MAXIMUM_NAME_LENGTH]
> xc_f03_maximum_name_length, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(41): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_NUMBER_OF_FUNCTIONALS]
> xc_f03_number_of_functionals, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(43): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_GGA_EXC]
> xc_f03_gga_exc, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(44): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_GGA_EXC_VXC]
> xc_f03_gga_exc_vxc, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(45): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_GGA_EXC_VXC_FXC]
> xc_f03_gga_exc_vxc_fxc, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(46): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_GGA_FXC]
> xc_f03_gga_fxc, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(47): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_GGA_VXC]
> xc_f03_gga_vxc, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(48): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_GGA_VXC_FXC]
> xc_f03_gga_vxc_fxc, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(50): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNC_GET_INFO]
> xc_f03_func_get_info, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(51): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNC_INFO_GET_FAMILY]
> xc_f03_func_info_get_family, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(52): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNC_INFO_GET_KIND]
> xc_f03_func_info_get_kind, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(53): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNC_INFO_GET_NAME]
> xc_f03_func_info_get_name, &
> ---------------------------^
> <<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(54): error #6580: Name in only-list
> does not exist or is not accessible. [XC_F03_FUNC_INFO_GET_REFERENCES]
> xc_f03_func_info_get_references, &
>
> I guess this is an issue with the xc_libxc_warp.F file. Does anyone have
> any suggestions/ideas on how resolve this? I am able to compile the minimal
> intel example
> provided.
>
> Best Regards,
> Mayank
>
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