Hi,<div><br></div><div>I was trying to compile the current trunk version of CP2K (git:9a7b4d7) using Intel MPI with libxc, libint and other libraries. I have used Cp2K toolchain to build and install the relevant libraries without any errors. The installed libraries are libxc-5.1.7 and libint-2.6.0.</div><div>From the local.psmp file generated from the toolchain I tried to compile the executable, but ran into the following error from the libxc wrapper file:</div><div><br></div><div>----------------------------------------------------------------------------------------------------------------------------------------------</div><div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:44:46:</div><div><br></div><div> xc_f03_gga_exc_vxc, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_gga_exc_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:47:42:</div><div><br></div><div> xc_f03_gga_vxc, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_gga_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:56:61:</div><div><br></div><div> xc_f03_func_info_get_n_ext_params, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_func_info_get_ext_params_name’ referenced at (1) not found in module ‘xc_f03_lib_m’</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:62:57:</div><div><br></div><div> xc_f03_func_reference_get_doi, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_lda_exc_vxc_fxc_kxc’ referenced at (1) not found in module ‘xc_f03_lib_m’</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:66:46:</div><div><br></div><div> xc_f03_lda_exc_vxc, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_lda_exc_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:70:42:</div><div><br></div><div> xc_f03_lda_vxc, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_mgga_exc_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:76:43:</div><div><br></div><div> xc_f03_mgga_vxc, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_mgga_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:85:42:</div><div><br></div><div> XC_FAMILY_MGGA, &</div><div> 1</div><div>Error: Symbol ‘xc_family_hyb_lda’ referenced at (1) not found in module ‘xc_f03_lib_m’</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:121:76:</div><div><br></div><div> xc_f03_func_info_get_name, xc_f03_func_info_get_ext_params_name, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_func_info_get_ext_params_name’ at (1) has no IMPLICIT type; did you mean ‘xc_f03_func_info_get_n_ext_params’?</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:124:71:</div><div><br></div><div> PUBLIC :: xc_f03_gga_exc, xc_f03_gga_exc_vxc, xc_f03_gga_exc_vxc_fxc, xc_f03_gga_fxc, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_gga_exc_vxc_fxc’ at (1) has no IMPLICIT type</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:125:47:</div><div><br></div><div> xc_f03_gga_vxc, xc_f03_gga_vxc_fxc</div><div> 1</div><div>Error: Symbol ‘xc_f03_gga_vxc_fxc’ at (1) has no IMPLICIT type</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:126:23:</div><div><br></div><div> PUBLIC :: xc_f03_lda, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_lda’ at (1) has no IMPLICIT type; did you mean ‘xc_family_lda’?</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:127:71:</div><div><br></div><div> xc_f03_lda_exc, xc_f03_lda_exc_vxc, xc_f03_lda_exc_vxc_fxc, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_lda_exc_vxc_fxc’ at (1) has no IMPLICIT type</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:129:24:</div><div><br></div><div> PUBLIC :: xc_f03_mgga, xc_f03_mgga_exc, xc_f03_mgga_exc_vxc, xc_f03_mgga_fxc, &</div><div> 1</div><div>Error: Symbol ‘xc_f03_mgga’ at (1) has no IMPLICIT type; did you mean ‘xc_family_mgga’?</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:130:49:</div><div><br></div><div> xc_f03_mgga_vxc, xc_f03_mgga_vxc_fxc</div><div> 1</div><div>Error: Symbol ‘xc_f03_mgga_vxc_fxc’ at (1) has no IMPLICIT type</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:133:30:</div><div><br></div><div> XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA</div><div> 1</div><div>Error: Symbol ‘xc_family_hyb_lda’ at (1) has no IMPLICIT type; did you mean ‘xc_family_hyb_gga’?</div><div>/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:485:28:</div><div><br></div><div> param_name = xc_f03_func_info_get_ext_params_name(xc_info, i - 1)</div><div> 1</div><div>Error: ‘xc_f03_func_info_get_ext_params_name’ at (1) is not a function</div><div>make[3]: *** [/data/bee14/dodia/cp2k/Makefile:530: xc_libxc_wrap.o] Error 1</div></div><div><br></div><div>----------------------------------------------------------------------------------------------------------------------------------------------<br></div><div><br></div><div>I am able to compile the minimal Intel MPI version of CP2K using the provided Linux-x86-64-intel-minimal.psmp without any issues and was able to run test jobs with it. Is this an issue of the incompatible libxc library or should I do something else to resolve this issue?</div><div><br></div><div>Best Regards,</div><div>Mayank </div>
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