Some problem during compiling cp2k-4.1 using intel compiler

Alfio Lazzaro alfio.... at gmail.com
Sun Apr 8 07:20:57 UTC 2018
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I'm confused... You are not using Intel compiler, you are using GNU?
Anyway, you should use the MPI wrapper for the compilation, i.e.

FC = mpif90
LD = mpif90

Alfio


Il giorno sabato 7 aprile 2018 13:52:30 UTC+2, Tianshu Jiang in Beijing ha 
scritto:
>
> Hi, Alfio, 
>
> This error 
>
> ld: skipping incompatible /share/soft/intel_2017/
> compilers_and_libraries_2017.1.132/linux/mpi/mic/lib/libmpifort.a when 
> searching for -lmpifort
> ld: cannot find -lmpifort
> ld: skipping incompatible /share/soft/intel_2017/
> compilers_and_libraries_2017.1.132/linux/mpi/mic/lib/debug_mt/libmpi.so 
> when searching for -lmpi
> ld: skipping incompatible /share/soft/intel_2017/
> compilers_and_libraries_2017.1.132/linux/mpi/mic/lib/debug_mt/libmpi.a 
> when searching for -lmpi
> ld: skipping incompatible /share/soft/intel_2017/
> compilers_and_libraries_2017.1.132/linux/mpi/mic/lib/libmpi.so when 
> searching for -lmpi
> ld: skipping incompatible /share/soft/intel_2017/
> compilers_and_libraries_2017.1.132/linux/mpi/mic/lib/libmpi.a when 
> searching for -lmpi
> ld: cannot find -lmpi
> ld: skipping incompatible /share/soft/intel_2017/
> compilers_and_libraries_2017.1.132/linux/mpi/mic/lib/libmpigi.a when 
> searching for -lmpigi
> ld: cannot find -lmpigi
> 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 2
>
>
> is related the version of Intel compiler ? The mismatching version of cp2k 
> and Intel compiler lead  to the final incompatible error?
> By the way, if I make cp2k using GNU's compiler, my arch file is as follows
>
> # Tested with: GFortran 4.9.2, MPICH 3.1, LAPACK 3.5.0, ScaLAPACK 2.0.2
> CC         = /soft/gcc-6.4.0/bin/gcc
> CPP        =
> FC         = gfortran
> LD         = gfortran
> AR         = ar -r
> ACML_INC   = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/
> acml_install/gfortran64/include
> ACML_LIB   = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/
> acml_install/gfortran64/lib
> FFTW_INC   = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/fftw-
> 3.3.4/include
> FFTW_LIB   = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/fftw-
> 3.3.4/lib
> LIBINT_INC = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libint-
> 1.1.4/include
> LIBINT_LIB = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libint-
> 1.1.4/lib
> LIBXC_INC  = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libxc/
> include
> LIBXC_LIB  = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libxc/
> lib
> DFLAGS     = -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
> CPPFLAGS   =
> FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none
> \
>              -fopenmp -ftree-vectorize -funroll-loops\
>              -mtune=native\
>              -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
> LDFLAGS    = $(FCFLAGS) -static-libgfortran
> LIBS       = /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/
> libscalapack.a\
>              /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/acml-
> 5.3.1/gfortran64/lib/libacml.a\
>              $(FFTW_LIB)/libfftw3.a\
>              $(FFTW_LIB)/libfftw3_threads.a\
>              $(LIBXC_LIB)/libxcf90.a\
>              $(LIBXC_LIB)/libxc.a\
>
>              $(LIBINT_LIB)/libderiv.a\
>              $(LIBINT_LIB)/libint.a
>
> The version of my GNU compiler is 6.4.0.
> Does there exists some obvious error in this arch file ?
> Thanks for your patience!
>
> 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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