Some problem during compiling cp2k-4.1 using intel compiler

[Tianshu Jiang in Beijing]

Thanks for your reminder. I will do as you suggested!

在 2018年4月7日星期六 UTC+8下午2:06:17，Alfio Lazzaro写道：
>
> 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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