<div>Dear Mayank,</div><div><br></div><div>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.</div><div><br></div><div>Best,</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">mayank...@gmail.com schrieb am Donnerstag, 6. Januar 2022 um 19:26:05 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi, <div><br><div>I am trying to recompile v10.0 code (git:26f8803) with intel compiler (v20.0).</div></div><div><br></div><div>I am using the toolchain script with following commands options:</div><div><br></div><div>./install_cp2k_toolchain.sh --with-intelmpi=system --with-mkl=system --with-plumed --with-hdf5=install<br></div><div><br></div><div>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:</div><div><br></div><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(33): error #7013: This module file was not generated by any release of this compiler. [XC_F03_LIB_M]<br> USE xc_f03_lib_m, ONLY: xc_f03_func_end, &<br>-------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(159): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]<br> TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info<br>-----------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(167): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_REFERENCE_T]<br> TYPE(xc_f03_func_reference_t) :: xc_ref<br>-----------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(207): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]<br> TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info<br>-----------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(221): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_REFERENCE_T]<br> TYPE(xc_f03_func_reference_t) :: xc_ref<br>-----------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(383): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]<br> TYPE(xc_f03_func_info_t) :: xc_info<br>-----------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(408): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]<br> TYPE(xc_f03_func_info_t) :: xc_info<br>-----------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(409): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_T]<br> TYPE(xc_f03_func_t) :: xc_func<br>-----------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(449): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_T]<br> TYPE(xc_f03_func_t), INTENT(INOUT) :: xc_func<br>-----------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(450): error #6406: Conflicting attributes or multiple declaration of name. [XC_F03_FUNC_INFO_T]<br> TYPE(xc_f03_func_info_t), INTENT(IN) :: xc_info<br>-----------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(33): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_FUNC_END]<br> USE xc_f03_lib_m, ONLY: xc_f03_func_end, &<br>---------------------------^<br><<$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]<br> xc_f03_func_init, &<br>---------------------------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(35): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_FUNCTIONAL_GET_NAME]<br> xc_f03_functional_get_name, &<br>---------------------------^<br><<$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]<br> xc_f03_func_set_ext_params, &<br>---------------------------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(37): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_FUNCTIONAL_GET_NUMBER]<br> xc_f03_functional_get_number, &<br>---------------------------^<br><<$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]<br> xc_f03_available_functional_numbers, &<br>---------------------------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(39): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_AVAILABLE_FUNCTIONAL_NAMES]<br> xc_f03_available_functional_names, &<br>---------------------------^<br><<$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]<br> xc_f03_maximum_name_length, &<br>---------------------------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(41): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_NUMBER_OF_FUNCTIONALS]<br> xc_f03_number_of_functionals, &<br>---------------------------^<br><<$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]<br> xc_f03_gga_exc, &<br>---------------------------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(44): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_GGA_EXC_VXC]<br> xc_f03_gga_exc_vxc, &<br>---------------------------^<br><<$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]<br> xc_f03_gga_exc_vxc_fxc, &<br>---------------------------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(46): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_GGA_FXC]<br> xc_f03_gga_fxc, &<br>---------------------------^<br><<$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]<br> xc_f03_gga_vxc, &<br>---------------------------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(48): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_GGA_VXC_FXC]<br> xc_f03_gga_vxc_fxc, &<br>---------------------------^<br><<$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]<br> xc_f03_func_get_info, &<br>---------------------------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(51): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_FUNC_INFO_GET_FAMILY]<br> xc_f03_func_info_get_family, &<br>---------------------------^<br><<$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]<br> xc_f03_func_info_get_kind, &<br>---------------------------^<br><<$DIR>>/cp2k/src/xc/xc_libxc_wrap.F(53): error #6580: Name in only-list does not exist or is not accessible. [XC_F03_FUNC_INFO_GET_NAME]<br> xc_f03_func_info_get_name, &<br>---------------------------^<br><<$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]<br><div><span style="line-height:1.5"> xc_f03_func_info_get_references, &</span> </div><div><br></div><div>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 </div><div>provided.</div><div><br></div><div>Best Regards,</div><div>Mayank</div></blockquote></div>
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