Re: CP2K 4.1 compile error with libint (with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0)

Andreas Glöss andreas... at gmail.com
Mon Jan 2 08:40:07 CET 2017


Hi,

Could you please give this ARCH file a try - LIBINT includes are not 
required and syntax error for ELPA includes corrected?

########################################################## 
>
> CC       = icc
> CPP      =
> FC       = mpiifort
> LD       = mpiifort
> AR       = ar -r
>
> LIBXC_DIR = /public/software/cp2k/libxc/300
> LIBINT_DIR = /public/software/cp2k/libint/114
> ELPA_LIB = /public/software/cp2k/elpa/201605004/lib
> ELPA_INC = 
> /public/software/cp2k/elpa/201605004/include/elpa-2016.05.004/modules
>
> CPPFLAGS =
> DFLAGS   = -D__MKL -D__parallel -D__SCALAPACK -D__FFTW3 -D__LIBXC 
> -D__ELPA3 \
>            -D__LIBINT -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 
> -D__MAX_CONTR=4 \
>            -I$(LIBXC_DIR)/include
> CFLAGS   = $(DFLAGS)
> MKLROOT = 
> /public/software/intel2016/compilers_and_libraries_2016.3.210/linux/mkl
> FCFLAGS  = $(DFLAGS) -O2 -g -traceback -fpp -free \
>            -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(ELPA_INC)
> FCFLAGS2  = $(DFLAGS) -O0 -g -traceback -fpp -free \
>            -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(ELPA_INC)
> LDFLAGS  = $(FCFLAGS) -static-intel
> LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
> LIBS     = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
>          -Wl,--start-group  $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
>          $(MKLROOT)/lib/intel64/libmkl_sequential.a \
>          $(MKLROOT)/lib/intel64/libmkl_core.a \
>          $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a 
> -Wl,--end-group \
>          -lpthread -lm \
>          -L$(LIBXC_DIR)/lib -lxcf90 -lxc \
>          -L$(ELPA_LIB) -lelpa \
>          $(LIBINT_DIR)/lib/libderiv.a $(LIBINT_DIR)/lib/libint.a -lstdc++
>
> # Required due to memory leak that occurs if high optimisations are used
> mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
>         $(FC) -c $(FCFLAGS2) $<
> ##########################################################
>
 
If this doesn't solve your problem, please attach the full make-output to 
your reply. Also, check the library paths and post the content (file and 
dir names) of the LIBINT_DIR folder.
Please do a clean make (make -j ARCH=my-x86-64-intel-libxc-libint-elpa 
VERSION=popt realclean; make -j ARCH=my-x86-64-intel-libxc-libint-elpa 
VERSION=popt).

Best regards,
Andreas
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