Some problem during compiling cp2k-4.1 using intel compiler

Alfio Lazzaro alfio.... at gmail.com
Sat Apr 7 08:06:17 CEST 2018


Note that Intel 17.0.1 is not supported (see 
https://www.cp2k.org/dev:compiler_support ). Make sure that your CP2K 
installation goes through the regtest (https://www.cp2k.org/dev:regtesting 
).

Alfio



Il giorno venerdì 6 aprile 2018 14:11:57 UTC+2, Tianshu Jiang in Beijing ha 
scritto:
>
> Dear all, 
>
> I have been compiling cp2k-4.1 using intel compiler for several days but 
> there is always problems.
> I edit both Linux-x86-64-gfortran.psmp and Linux-x86-64-intel-mic.psmp 
> file according to the tutorial searched from the internet.
> But in my latest trial, the beginning is OK, then the error emerge. 
> The compiling environment is on our cluster, the version of Intel compiler 
> is 17.0.1, libint 1.1.4 and libxc 2.2.2.
> The error information is as follows
>
>
> mpiifort -c -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3 -
> D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 -D__parallel -D__SCALAPACK 
> -O2 -g -traceback -fpp -free -I/soft/intel_2017/
> compilers_and_libraries_2017/linux/mkl/include -I/soft/intel_2017/
> compilers_and_libraries_2017/linux/mkl/include/fftw -I/share/home/tshjiang
> /intel_cp2k/tools/toolchain/install/libint-1.1.4/include -I/share/home/
> tshjiang/intel_cp2k/tools/toolchain/install/libxc-2.2.2/include -
> D__COMPILE_ARCH="\"Linux-x86-64-gfortran\"" -D__COMPILE_DATE="\"Fri Apr 
>  6 19:45:36 CST 2018\"" -D__COMPILE_HOST="\"ln02\"" -D__COMPILE_REVISION=
> "\"svn:17462\"" -D__DATA_DIR="\"/share/home/tshjiang/intel_cp2k/data\"" -
> D__SHORT_FILE__="\"eri_mme/eri_mme_lattice_summation.F\"" /share/home/
> tshjiang/intel_cp2k/src/eri_mme/eri_mme_lattice_summation.F
> ld: group ended before it began (--help for usage)
> make[3]: *** [/share/home/tshjiang/intel_cp2k/exe/Linux-x86-64-gfortran/
> graph.psmp] Error 1
> make[3]: *** Waiting for unfinished jobs....
> make[2]: *** [all] Error 2
> make[1]: *** [psmp] Error 2
> make: *** [all] Error 
>
>
>
> I even can not figure out where is the error. The command of make is:
>
> make -j 8 ARCH=Linux-x86-64-gfortran VERSION=psmp
>
> the arch file looks like
>
> # Tested with: GFortran 4.9.2, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2
> CC         = icc
> CPP        =
> FC         = mpiifort
> LD         = mpiifort
> AR         = ar -r
>
> LIBINT_INC = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/
> libint-1.1.4/include
>
> LIBINT_LIB = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/
> libint-1.1.4/lib
> LIBXC_INC  = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libxc
> -2.2.2/include
> LIBXC_LIB  = /share/home/tshjiang/intel_cp2k/tools/toolchain/install/libxc
> -2.2.2/lib
> DFLAGS     = -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=3\
>              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
>              -D__parallel -D__SCALAPACK
> CFLAGS     = $(DFLAGS)
> CPPFLAGS   =
> MKLROOT    = /soft/intel_2017/compilers_and_libraries_2017/linux/mkl
> FCFLAGS    = $(DFLAGS) -O2 -g -traceback -fpp -free \
>              -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(LIBINT_INC
> ) -I$(LIBXC_INC)
> FCFLAGS2   = $(DFLAGS) -O0 -g -traceback -fpp -free \
>              -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw -I$(LIBINT_INC
> ) -I$(LIBXC_INC)
> LDFLAGS    = $(FCFLAGS) -static-intel
> LDFLAGS_C  = $(FCFLAGS) -static-intel -nofor_main
> LIBS       = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
>              -WI,--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_LIB) -lxcf90 -lxc \
>              $(LIBINT_LIB)/libderiv.a \
>              $(LIBINT_LIB)/libint.a -lstdc++
> mp2_optimize_ri_basis.o:mp2_optimize_ri_basis.F
>         $(FC) -c $(FCFLAGS2) $<
> hfx_contraction_methods.o:hfx_contraction_methods.F
>         $(FC) -c $(FCFLAGS2) $<
>
> Can anyone encounter the similar situation and give some advice. 
> I will be appreciated for your suggestion.
>
>
>
>
>
>
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