[CP2K-user] [CP2K:14531] Compilation error for version 8.1
Tiziano Müller
tiziano... at chem.uzh.ch
Wed Jan 13 14:24:50 UTC 2021
Hi Mauro,
I don't see the error just yet, but maybe a
make ARCH=... VERSION=... realclean
(with the ARCH and VERSION you've been using before) to start from
scratch might help.
Some other remarks wrt your arch file:
* you are specifying FFTW in includes, yet you don't have `-D__FFTW3`.
* `-fexceptions` should not be necessary (could be a Cygwin thing, though)
* you are building with MPI, yet `-D__parallel` and `-D__SCALAPACK` and
are missing
* the required flags to pass to Fortran are:
-fbacktrace -ffree-form -fimplicit-none -std=f2008
Maybe use the arch file below as a starting point (untested, though) and
install ScaLAPACK if not yet done.
Best,
Tiziano
CC = mpicc
FC = mpifort
LD = mpifort
AR = ar -r
FFTW_INC = /usr/include
FFTW_LIB = /usr/lib
SPGLIB_INC = /usr/local/include
SPGLIB_LIB = /usr/local/lib
LIBXC_LIB = /home/sgroi/apps/libxc/lib
LIBXC_INC = /home/sgroi/apps/libxc/include
LIBINT_LIB = /usr/local/lib
LIBINT_INC = /usr/local/include
DFLAGS = -D__FFTW3 -D__SPGLIB -D__LIBXC -D__LIBINT
-D__parallel -D__SCALAPACK
CFLAGS = -fno-omit-frame-pointer -g -funroll-loops -fopenmp -std=c11
-O3 $(DFLAGS)
FCFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 -g -O3
-funroll-loops -fopenmp $(DFLAGS)
FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC) -I$(LIBINT_INC)
LDFLAGS = $(FCFLAGS)
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
LIBS += -L$(FFTW_LIB) -lfftw3_mpi -lfftw3 -lfftw3_omp
LIBS += -L$(SPGLIB_LIB) -lsymspg
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += -lscalapack -llapack -lblas
LIBS += -ldl -lpthread -lmpi -lstdc++
On 1/13/21 2:40 PM, Mauro Sgroi wrote:
> Dear Tiziano,
> thanks a lot.
> I'm actually using version 4.3.4 and libint-cp2k (version 2.6).
> I removed the not-necessary flags and linked to the correct libxc.
> But now I get many other errors that I'm attaching in the log file.
> Thanks a lot and best regards,
> Mauro.
>
> Il giorno mercoledì 13 gennaio 2021 alle 13:04:18 UTC+1
> tiz... at chem.uzh.ch ha scritto:
>
> Hi Mauro,
>
> CP2K-8.1 only builds with libxc-4.3.x, we are testing against
> libxc-4.3.4. If you've installed libxc-5 before please make sure that
> the currently referenced path actually contains libxc-4.3.4.
>
> For libint, please note that CP2K needs a custom configuration of it,
> rather than a standard libint. To get a preconfigured libint for this
> purpose, please use libint-v2.6.0-cp2k-lmax-5.tgz from here:
> https://github.com/cp2k/libint-cp2k/releases
> <https://github.com/cp2k/libint-cp2k/releases>
>
> Furthermore your DFLAGS contain flags which are not used anymore, like
> __FFTSG. Also '-lgsl' should not be necessary.
>
> Hope this helps,
> Best regards,
> Tiziano
>
> On 1/13/21 12:03 PM, Mauro Sgroi wrote:
> > Dear all,
> > My name is Mauro Sgroi and I work at Centro Ricerche FIAT in Italy.
> >
> > I'm compiling CP2K version 8.1 on Cygwin using libxc (I've tried
> with
> > version 4.3.4 and 5.0) and libint (2.6).
> >
> > My arch file is:
> > CC = mpicc
> > CPP =
> > FC = mpif90
> > LD = mpif90
> > AR = ar -r
> >
> > FFTW_INC = /usr/include
> > FFTW_LIB = /usr/lib
> >
> > SPGLIB_INC = /usr/local/include
> > SPGLIB_LIB = /usr/local/lib
> >
> > LIBXC_LIB = /home/sgroi/apps/libxc/lib
> > LIBXC_INC = /home/sgroi/apps/libxc/include
> >
> > LIBINT_LIB = /usr/local/lib
> > LIBINT_INC = /usr/local/include
> >
> > CPPFLAGS =
> > CFLAGS = -O2 -fopenmp -fexceptions
> > DFLAGS = -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED
> -D__MPI_VERSION=3
> > -D__LIBXC -D__LIBINT
> >
> > FCFLAGS = $(CFLAGS) -funroll-loops -ftree-vectorize -ffree-form
> > FCFLAGS += $(DFLAGS) -std=f2008 -ffree-line-length-none
> > FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC)
> -I$(LIBINT_INC)
> >
> > LDFLAGS = $(FCFLAGS) -Wl,--image-base -Wl,0x10000000
> >
> > LIBS += $(LIBXC_LIB)/libxcf03.a
> > LIBS += $(LIBXC_LIB)/libxc.a
> > LIBS += -L$(FFTW_LIB) -lfftw3 -lfftw3_threads
> > LIBS += -L$(SPGLIB_LIB) -lsymspg
> > LIBS += /usr/local/lib/libint2.a
> > LIBS += -llapack -lblas -lgfortran
> > LIBS += -ldl -lpthread -lstdc++ -lgsl -lz
> >
> > I get the following error:
> >
> > mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops
> -ftree-vectorize
> > -ffree-form -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED
> -D__MPI_VERSION=3
> > -D__LIBXC -D__LIBINT -std=f2008 -ffree-line-length-none
> -I/usr/include
> > -I/usr/local/include -I/home/sgroi/apps/libxc/include
> > -I/usr/local/include -D__COMPILE_ARCH="\"cygwin_lib\""
> > -D__COMPILE_DATE="\"Wed Jan 13 11:38:16 CET 2021\""
> > -D__COMPILE_HOST="\"LT0308779\""
> -D__COMPILE_REVISION="\"git:0b61f2f\""
> > -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
> > -D__SHORT_FILE__="\"domain_submatrix_methods.F\""
> > -I'/home/sgroi/apps/cp2k-8.1/src/'
> > -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
> > domain_submatrix_methods.F90
> > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:75:42:
> >
> > 75 | XC_FAMILY_MGGA, &
> > | 1
> > Error: Symbol ‘xc_family_hyb_gga’ referenced at (1) not found in
> module
> > ‘xc_f03_lib_m’
> > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:76:45:
> >
> > 76 | XC_FAMILY_HYB_GGA, &
> > | 1
> > Error: Symbol ‘xc_family_hyb_mgga’ referenced at (1) not found in
> module
> > ‘xc_f03_lib_m’
> > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:30:
> >
> > 113 | XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
> > | 1
> > Error: Symbol ‘xc_family_hyb_gga’ at (1) has no IMPLICIT type;
> did you
> > mean ‘xc_family_gga’?
> > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:50:
> >
> > 113 | XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
> > | 1
> > Error: Symbol ‘xc_family_hyb_mgga’ at (1) has no IMPLICIT type;
> did you
> > mean ‘xc_family_mgga’?
> > make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505:
> xc_libxc_wrap.o]
> > Error 1
> > make[3]: *** Waiting for unfinished jobs....
> > make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all] Error 2
> > make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe] Error 2
> > make: *** [Makefile:121: all] Error 2
> >
> > Could you advice me on how to proceed? With version 7.1 I compile
> with
> > no problems using the same arch file and libraries.
> >
> > Thanks a lot and best regards,
> >
> > Mauro Sgroi.
> > Centro Ricerche FIAT
> >
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> --
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch <http://www.chem.uzh.ch>
> tiz... at chem.uzh.ch
>
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--
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich
Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch
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