CP2K (git:9a7b4d7) libxc compilation error

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mayank...@gmail.com

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Nov 5, 2021, 2:50:07 PM11/5/21
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Hi,

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.
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:

----------------------------------------------------------------------------------------------------------------------------------------------
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:44:46:

                            xc_f03_gga_exc_vxc, &
                                              1
Error: Symbol ‘xc_f03_gga_exc_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:47:42:

                            xc_f03_gga_vxc, &
                                          1
Error: Symbol ‘xc_f03_gga_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:56:61:

                            xc_f03_func_info_get_n_ext_params, &
                                                             1
Error: Symbol ‘xc_f03_func_info_get_ext_params_name’ referenced at (1) not found in module ‘xc_f03_lib_m’
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:62:57:

                            xc_f03_func_reference_get_doi, &
                                                         1
Error: Symbol ‘xc_f03_lda_exc_vxc_fxc_kxc’ referenced at (1) not found in module ‘xc_f03_lib_m’
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:66:46:

                            xc_f03_lda_exc_vxc, &
                                              1
Error: Symbol ‘xc_f03_lda_exc_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:70:42:

                            xc_f03_lda_vxc, &
                                          1
Error: Symbol ‘xc_f03_mgga_exc_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:76:43:

                            xc_f03_mgga_vxc, &
                                           1
Error: Symbol ‘xc_f03_mgga_vxc_fxc’ referenced at (1) not found in module ‘xc_f03_lib_m’
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:85:42:

                            XC_FAMILY_MGGA, &
                                          1
Error: Symbol ‘xc_family_hyb_lda’ referenced at (1) not found in module ‘xc_f03_lib_m’
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:121:76:

              xc_f03_func_info_get_name, xc_f03_func_info_get_ext_params_name, &
                                                                            1
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’?
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:124:71:

    PUBLIC :: xc_f03_gga_exc, xc_f03_gga_exc_vxc, xc_f03_gga_exc_vxc_fxc, xc_f03_gga_fxc, &
                                                                       1
Error: Symbol ‘xc_f03_gga_exc_vxc_fxc’ at (1) has no IMPLICIT type
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:125:47:

              xc_f03_gga_vxc, xc_f03_gga_vxc_fxc
                                               1
Error: Symbol ‘xc_f03_gga_vxc_fxc’ at (1) has no IMPLICIT type
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:126:23:

    PUBLIC :: xc_f03_lda, &
                       1
Error: Symbol ‘xc_f03_lda’ at (1) has no IMPLICIT type; did you mean ‘xc_family_lda’?
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:127:71:

              xc_f03_lda_exc, xc_f03_lda_exc_vxc, xc_f03_lda_exc_vxc_fxc, &
                                                                       1
Error: Symbol ‘xc_f03_lda_exc_vxc_fxc’ at (1) has no IMPLICIT type
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:129:24:

    PUBLIC :: xc_f03_mgga, xc_f03_mgga_exc, xc_f03_mgga_exc_vxc, xc_f03_mgga_fxc, &
                        1
Error: Symbol ‘xc_f03_mgga’ at (1) has no IMPLICIT type; did you mean ‘xc_family_mgga’?
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:130:49:

              xc_f03_mgga_vxc, xc_f03_mgga_vxc_fxc
                                                 1
Error: Symbol ‘xc_f03_mgga_vxc_fxc’ at (1) has no IMPLICIT type
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:133:30:

              XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
                              1
Error: Symbol ‘xc_family_hyb_lda’ at (1) has no IMPLICIT type; did you mean ‘xc_family_hyb_gga’?
/data/bee14/dodia/cp2k/src/xc/xc_libxc_wrap.F:485:28:

                param_name = xc_f03_func_info_get_ext_params_name(xc_info, i - 1)
                            1
Error: ‘xc_f03_func_info_get_ext_params_name’ at (1) is not a function
make[3]: *** [/data/bee14/dodia/cp2k/Makefile:530: xc_libxc_wrap.o] Error 1

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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?

Best Regards,
Mayank 

mayank...@gmail.com

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Nov 24, 2021, 6:05:01 AM11/24/21
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Hi,

Sorry for reposting, but does anyone have any insights on solving this issue?

Best Regards,
Mayank

Alfio Lazzaro

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Nov 25, 2021, 3:48:35 AM11/25/21
to cp2k
Have you tried to do a fresh install? Something went wrong, I don't see anything wrong...
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