[Wien] Problem with libxc during WIEN2K installation
Banashree Sadhukhan
banasree.sadhukhan at gmail.com
Sat Feb 15 04:54:11 CET 2025
Dear Gavin,
Now I installed LIBXC as you suggested. But still the error exists. See
below :
Recommended options for system linuxifc are:
OpenMP switch: -qopenmp
Compiler options: -O -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
-lpthread -lm -ldl -liomp5
Preprocessor flags: '-DParallel'
R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core
Current settings:
M OpenMP switch: -qopenmp
O Compiler options: -O -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io -I$(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/home/banasree/libxc-7.0.0/include
LIBXC-LIBS: -L/home/banasree/libxc-7.0.0/lib -lxcf03 -lxc
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.
Best regards,
Banasree
On Fri, Feb 14, 2025 at 6:14 PM Banashree Sadhukhan <
banasree.sadhukhan at gmail.com> wrote:
> Dear Michael,
>
> I generated configure script by autoreconf -i (https://libxc.gitlab.io/installation/).
>
> Best regards,
>
> Banasree
>
>
>
> On Fri, Feb 14, 2025 at 4:53 PM Banashree Sadhukhan <
> banasree.sadhukhan at gmail.com> 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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