[Wien] Problem with libxc during WIEN2K installation
Michael Fechtelkord
Michael.Fechtelkord at ruhr-uni-bochum.de
Fri Feb 14 13:08:26 CET 2025
it can also help to run
autoreconf -if
before running the configure script, especially because the 7.0.0
archive does not contain the configure script by default and it has to
be generated.
Best regards,
Michael
Am 14.02.2025 um 13:03 schrieb Jan Doumont:
> Dear Banashree,
>
> According to the libxc changelog there were some changes in the
> Fortran interface in Libxc 7.0.0 compared to the last 6.x version:
>
> https://libxc.gitlab.io/changes/
>
> Possibly/probably this is the cause of the issue. The current Wien2k
> was released before libxc 7.0.0. Could you try with libxc 6.x?
>
> BW
> Jan Doumont
>
> On 14.02.25 12:23, Banashree Sadhukhan wrote:
>> Dear WIEN2k user,
>> "make clean" before "make" works. Still have errors in
>> SRC_lapw0/compile.msg file. Please suggest how to fix it. Thank you.
>>
>> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>> ld: libxc_mod.o: in function `libxc_mod_mp_libxc_end_':
>> libxc_mod.F:(.text+0x67): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_end_'
>> ld: libxc_mod.F:(.text+0xc2): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_end_'
>> ld: libxc_mod.o: in function `libxc_mod_mp_libxc_init_':
>> libxc_mod.F:(.text+0x15b): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_init_'
>> ld: libxc_mod.F:(.text+0x16f): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_init_'
>> ld: libxc_mod.F:(.text+0x18a): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_init_'
>> ld: libxc_mod.F:(.text+0x19e): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_init_'
>> ld: libxc_mod.F:(.text+0x1d9): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_set_ext_params_'
>> ld: libxc_mod.F:(.text+0x1e7): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_get_info_'
>> ld: libxc_mod.F:(.text+0x200): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_get_info_'
>> ld: libxc_mod.F:(.text+0x215): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
>> ld: libxc_mod.F:(.text+0x225): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
>> ld: inputpars.o: in function `inputpars_':
>> inputpars.F:(.text+0x1f04): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_version_'
>> ld: inputpars.F:(.text+0x69c5): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_set_ext_params_'
>> ld: inputpars.F:(.text+0x70bb): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_init_'
>> ld: inputpars.F:(.text+0x70d9): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_get_info_'
>> ld: inputpars.F:(.text+0x70f1): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
>> ld: inputpars.F:(.text+0x7101): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
>> ld: inputpars.F:(.text+0x7478): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_init_'
>> ld: inputpars.F:(.text+0x7489): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_get_info_'
>> ld: inputpars.F:(.text+0x74ae): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
>> ld: inputpars.F:(.text+0x74be): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
>> ld: libxc.o: in function `libxc_':
>> libxc.F:(.text+0x141): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_info_get_number_'
>> ld: libxc.F:(.text+0x15f): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
>> ld: libxc.F:(.text+0x210): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
>> ld: libxc.F:(.text+0x248): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_gga_fxc_'
>> ld: libxc.F:(.text+0x34b): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_gga_vxc_'
>> ld: libxc.F:(.text+0x500): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_mgga_exc_vxc_'
>> ld: libxc.F:(.text+0x57f): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_mgga_fxc_'
>> ld: libxc.F:(.text+0x697): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
>> ld: libxc.F:(.text+0x6f9): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'
>> ld: libxc.F:(.text+0x738): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
>> ld: libxc.F:(.text+0xab5): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
>> ld: libxc.F:(.text+0xaed): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_gga_fxc_'
>> ld: libxc.F:(.text+0xdba): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_gga_vxc_'
>> ld: libxc.F:(.text+0x1276): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_mgga_exc_vxc_'
>> ld: libxc.F:(.text+0x1305): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_mgga_fxc_'
>> ld: libxc.F:(.text+0x1696): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
>> ld: libxc.F:(.text+0x16fa): undefined reference to
>> `xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'
>> make[1]: *** [Makefile:136: lapw0] Error 1
>> make[1]: Leaving directory '/home/banasree/Packages/WIEN2k24/SRC_lapw0'
>> make: *** [Makefile:125: seq] Error 2
>> make: *** No rule to make target 'complex'. Stop.
>> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>>
>>
>>
>> On Thu, Feb 13, 2025 at 10:05 AM Banashree Sadhukhan
>> <banasree.sadhukhan at gmail.com> wrote:
>>
>> Dear Executive,
>>
>> I am registered usur of WIEN2K (WIEN2k_24.1) with Registration-ID
>> WIEN2k-3897. I got some errors due to libxc (./siteconfig_lapw)
>> which I could not be able to short out by watching the
>> installation video and previous mailing list
>> (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2024-March/033734.html).
>> I installed libxc-7.0.0 and installed it with ifort, but still
>> got an error message (paste the error below). I also attached
>> compile.msg for your convenience. May I request your suggestion
>> to fix it? Otherwise I would not be able to install it. Thank you.
>>
>> ***********************************************************************
>> Error message :
>>
>> Compile time errors (if any) were:
>> SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module
>> file was not generated by any release of this compiler.
>> [XC_F03_LIB_M]
>> SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived
>> type name has not been declared. [XC_F03_FUNC_T]
>> SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived
>> type name has not been declared. [XC_F03_FUNC_INFO_T]
>> SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>> only-list does not exist or is not accessible. [XCCONST]
>> SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>> only-list does not exist or is not accessible. [VX_SWITCH]
>> SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>> only-list does not exist or is not accessible. [VC_SWITCH]
>> SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>> only-list does not exist or is not accessible. [EX_SWITCH]
>> SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>> only-list does not exist or is not accessible. [EC_SWITCH]
>> SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name
>> does not have a type, and must have an explicit type. [XC_FUNC_X]
>> SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name
>> does not have a type, and must have an explicit type.
>> [XC_UNPOLARIZED]
>> SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name
>> does not have a type, and must have an explicit type. [XC_FUNC_C]
>> SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name
>> does not have a type, and must have an explicit type.
>> [XC_POLARIZED]
>> SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name
>> does not have a type, and must have an explicit type. [XCCONST]
>> SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name
>> does not have a type, and must have an explicit type. [XC_INFO_C]
>> SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name
>> does not have a type, and must have an explicit type.
>> [XC_F03_FUNC_GET_INFO]
>> SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name
>> does not have a type, and must have an explicit type. [XC_INFO_X]
>> SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name
>> does not have a type, and must have an explicit type.
>> [XC_F03_FUNC_INFO_GET_FLAGS]
>> SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name
>> does not have a type, and must have an explicit type. [VC_SWITCH]
>> SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name
>> does not have a type, and must have an explicit type. [EC_SWITCH]
>> SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name
>> does not have a type, and must have an explicit type. [VX_SWITCH]
>>
>>
>> ***********************************************************************
>> Current settings:
>> M OpenMP switch: -qopenmp
>> O Compiler options: -O -FR -mp1 -w -prec_div -pc80
>> -pad -ip -DINTEL_VML -traceback -assume buffered_io
>> -I$(MKLROOT)/include
>> L Linker Flags: $(FOPT)
>> -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5
>> P Preprocessor flags '-DParallel'
>> R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64
>> -lmkl_intel_thread -lmkl_core
>> F FFTW options: -DFFTW3 -DFFTW_OMP
>> -I/usr/local/include
>> FFTW-LIBS: -L/usr/local/lib -lfftw3 -lfftw3_omp
>> X LIBX options: -DLIBXC -I/usr/local/include
>> LIBXC-LIBS: -L/usr/local/lib -lxcf03 -lxc
>> ***********************************************************************
>>
>> Best regards,
>> Banasree
>>
>>
>> _______________________________________________
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>
>
>
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--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email:Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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