[CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3

Frederick Stein nwfr... at googlemail.com
Sun Apr 25 14:48:38 UTC 2021 

Dear Samir,

You are using CP2K version 8.1. For LibXC 5.3.1, you have to use the trunk 
version (9.1), so the master branch from git, not the version 8.1 (see 
https://www.cp2k.org/download)! Then, you have to compile the master branch 
with your arch file.

Best,
Frederick

abde... at gmail.com schrieb am Sonntag, 25. April 2021 um 16:37:36 UTC+2:

> Hi Frederick,
> I am really confused....I am getting back the same error message:
> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1648:66:
>
>  1648 |                   CALL xc_f03_lda_exc(xc_func, 1, rhov(1, 1), exc)
>       |                                                                  1
> Error: Type mismatch in argument ‘np’ at (1); passed INTEGER(4) to 
> INTEGER(8)
> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1661:73:
>
> I compiled the libxc as you suggested. My Linux-x86-64-gfortran.psmp is:
>
> # Tested with: GFortran 8.3.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, 
> FFTW 3.3,
> #              Libint 2.6.0, Libxc 4.3.4, libxsmm 1.15, ELPA 2019.05.001, 
> PLUMED 2.5.2, SPGLIB 1.12.2
> # Author: Matthias Krack (mat... at psi.ch, PSI, August 2020)
>
> CC          = mpicc
> FC          = mpif90
> LD          = mpif90
> AR          = ar -r
>
> include /home/samir/CP2K/cp2k-8.1/plumed2-2.7.1/src/lib/Plumed.inc
> EXTERNAL_OBJECTS=$(PLUMED_STATIC_DEPENDENCIES)
> #ELPA_VER    = 2019.05.001
> #ELPA_INC    = 
> $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/include/elpa_openmp-$(ELPA_VER)
> #ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib
>
> FFTW_INC   = /usr/include
> FFTW_LIB   = /usr/lib/x86_64-linux-gnu
>
> LIBINT_INC  = /home/samir/CP2K/cp2k-8.1/libint-v2.6.0-cp2k-lmax-4/include
> LIBINT_LIB  = /home/samir/CP2K/cp2k-8.1/libint-v2.6.0-cp2k-lmax-4/lib
>
> LIBXC_INC   = /opt/etsf/libxc-5.1.3/include
> LIBXC_LIB   = /opt/etsf/libxc-5.1.3/lib
>
> LIBXSMM_INC = /opt/etsf/libxsmm-master/include
> LIBXSMM_LIB = /opt/etsf/libxsmm-master/lib
>
> SPGLIB_INC  = /usr/local/include
> SPGLIB_LIB  = /usr/local/lib
>
> LIBPATH = /usr/lib/x86_64-linux-gnu
>
> MPI_LIB = /usr/lib/x86_64-linux-gnu
> MPI_INC = /usr/include/mpi
> CFLAGS      = -O2 -fopenmp -g -mtune=native
> #DFLAGS      = -D__ELPA
> DFLAGS     += -D__FFTW3
> DFLAGS     += -D__LIBINT
> DFLAGS     += -D__LIBXC
> DFLAGS     += -D__LIBXSMM
> DFLAGS     += -D__MPI_VERSION=3
> DFLAGS     += -D__PLUMED2
> DFLAGS     += -D__SPGLIB
> DFLAGS     += -D__parallel
> DFLAGS     += -D__SCALAPACK
>
> FCFLAGS     = $(CFLAGS) $(DFLAGS)
> FCFLAGS    += -ffree-form
> FCFLAGS    += -ffree-line-length-none
> FCFLAGS    += -ftree-vectorize
> FCFLAGS    += -funroll-loops
> FCFLAGS    += -std=f2008
> #FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
> FCFLAGS    += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) 
> -I$(LIBXSMM_INC) -I$(MPI_INC)
>
> LDFLAGS     = $(FCFLAGS) -static-libgfortran
>
> LIBS        = $(PLUMED_DEPENDENCIES) -lz -lmpi_cxx -lrt -lgsl -lgslcblas
> LIBS       += $(LIBXC_LIB)/libxcf03.a
> LIBS       += $(LIBXC_LIB)/libxc.a
> LIBS       += $(LIBINT_LIB)/libint2.a
> LIBS       += $(SPGLIB_LIB)/libsymspg.a
> LIBS       += $(FFTW_LIB)/libfftw3.a
> LIBS       += $(FFTW_LIB)/libfftw3_threads.a
> LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
> LIBS       += $(LIBXSMM_LIB)/libxsmm.a
> LIBS       += -L$(MPI_LIB) -lscalapack-openmpi -lmpi_usempif08 
> -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi
> LIBS       += $(LIBPATH)/lapack/liblapack.a
> LIBS       += $(LIBPATH)/blas/libblas.a
> LIBS       += -ldl -lpthread -lstdc++
> I don't know I may have something wrong in the makefile...
> Thanks a lot,
> Samir
> On Sunday, 25 April 2021 at 14:31:55 UTC+1 Frederick Stein wrote:
>
>>
>>
>> Dear Samir,
>>
>> The toolchain of the master trunk includes libXC 5.1.3. Use either that 
>> one or 
>> http://www.tddft.org/programs/libxc/down.php?file=5.1.3/libxc-5.1.3.tar.gz 
>> or https://www.cp2k.org/static/downloads/libxc-5.1.3.tar.gz .
>> Best,
>> Frederick
>> abde... at gmail.com schrieb am Sonntag, 25. April 2021 um 15:18:36 
>> UTC+2:
>>
>>> Dear Frederick,
>>> No, I don't have a special interest in libxc 6.0. Could you please send 
>>> me the link for the libXC 5.1.3 trunk version.
>>> Many many thanks,
>>> Samir
>>>
>>> On Sunday, 25 April 2021 at 13:58:33 UTC+1 Frederick Stein wrote:
>>>
>>>> Dear Samir,
>>>>
>>>> For now, we are not interested in moving to LibXC 6.0 because there is 
>>>> for now no official release. I would recommend to use LibXC 5.1.3 with the 
>>>> trunk version of CP2K if functionalities of LibXC 5.x are requested. Do you 
>>>> really need LibC 6.0 instead of LibXC 5.x?
>>>>
>>>> I have downloaded and compiled the trunk version of LibXC and I have 
>>>> the .mod file. I have compiled the LibXC master branch with "autoreconf -i 
>>>> && ./configure --prefix=PATH/TO/LIBXC && make && make check && make 
>>>> install" without any additional flags. So, LibXC should provide the Fortran 
>>>> bindings automatically. How are you compiling LibXC? If you are not doing 
>>>> anything different than me, you have to ask the LibXC developers directly.
>>>>
>>>> Best,
>>>> Frederick
>>>>
>>>> abde... at gmail.com schrieb am Sonntag, 25. April 2021 um 04:02:30 
>>>> UTC+2:
>>>>
>>>>> Dear Frederick,
>>>>> I downloaded a master version of libxc (6.0.0),tested it and installed 
>>>>> it successfully.
>>>>> when cp2k tries to link with it, it says:
>>>>> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc_wrap.F:34:7:
>>>>>
>>>>>    34 |    USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
>>>>>       |       1
>>>>> Fatal Error: Cannot open module file ‘xc_f03_lib_m.mod’ for reading at 
>>>>> (1): No such file or directory
>>>>>
>>>>> I thought that the problem may be that it could not find the .mod file 
>>>>> in the include directory but it's not the case as this file does not exist 
>>>>> anywhere in my system.
>>>>> Is there a way to make the libxc produce that file?
>>>>> Many many thanks for your help,
>>>>> yours,
>>>>> Samir
>>>>>
>>>>> On Saturday, 24 April 2021 at 06:29:31 UTC+1 Frederick Stein wrote:
>>>>>
>>>>>> Dear Samir,
>>>>>>
>>>>>> CP2K 8.1 does not work with LibXC 5.1.3 because of the interface 
>>>>>> problem in xc_libxc.F you have found. In the trunk, it has been fixed. That 
>>>>>> means if you have to stick to CP2K 8.1, you cannot use LibXC 5.x. If you 
>>>>>> definitely need functionality from LibXC 5.x, download and compile the 
>>>>>> trunk version (master branch) of LibXC or wait for the next CP2K release.
>>>>>>
>>>>>> Best,
>>>>>> Frederick
>>>>>>
>>>>>> abde... at gmail.com schrieb am Samstag, 24. April 2021 um 03:38:56 
>>>>>> UTC+2:
>>>>>>
>>>>>>> Hello every one,
>>>>>>> I am compiling cp2k-8.1 with libxc-5.1.3. but when it comes to link 
>>>>>>> with the libxc it crash with: 
>>>>>>> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1648:66:
>>>>>>>
>>>>>>>  1648 |                   CALL xc_f03_lda_exc(xc_func, 1, rhov(1, 
>>>>>>> 1), exc)
>>>>>>>       
>>>>>>> |                                                                  1
>>>>>>> Error: Type mismatch in argument ‘np’ at (1); passed INTEGER(4) to 
>>>>>>> INTEGER(8)
>>>>>>> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1661:73:
>>>>>>>
>>>>>>>  1661 |                   CALL xc_f03_lda_vxc(xc_func, 1, rhov(1, 
>>>>>>> 1), vrho(1, 1))
>>>>>>>       
>>>>>>> |                                                                         1
>>>>>>> I tried changing npoints integer to integer(8) in xc_libxc.F but 
>>>>>>> still have the same problem.
>>>>>>>
>>>>>>> I don't know whether the problem comes from the xc_libxc.F cp2k-8.1 
>>>>>>> program or the libxc-5.1.3 programs.
>>>>>>> I did not have such a problem when I was using cp2k-6.1 with 
>>>>>>> libxc-4....
>>>>>>> I am using mpif90 (gfortran wrapper)
>>>>>>> Many many thanks,
>>>>>>> Samir
>>>>>>>
>>>>>>
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