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

Samir ABDELOUAHED abdeloua... at gmail.com
Mon Apr 26 12:56:54 UTC 2021
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Dear Frederick,
This is what I get when trying to compile cp2k.9.0:
WARNING: 
/home/samir/CP2K/cp2k-9.0/cp2k-master/tools/build_utils/get_revision_number 
failed to determine the Git commit and no REVISION file available
Thanks,
Samir

On Sunday, 25 April 2021 at 15:48:39 UTC+1 Frederick Stein wrote:

> 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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