[CP2K-user] [CP2K:16301] Re: CP2K (git:9a7b4d7) libxc compilation error
mayank...@gmail.com
mayank.dodia at gmail.com
Wed Nov 24 11:05:01 UTC 2021
Hi,
Sorry for reposting, but does anyone have any insights on solving this
issue?
Best Regards,
Mayank
On Friday, November 5, 2021 at 7:50:07 PM UTC+1 mayank... at gmail.com wrote:
> 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
>
>
> ----------------------------------------------------------------------------------------------------------------------------------------------
>
> 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
>
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