Some problem during compiling cp2k-4.1 using intel compiler

Tianshu Jiang in Beijing jts2t... at gmail.com
Sun Apr 8 13:49:44 UTC 2018
Previous message (by thread): Some problem during compiling cp2k-4.1 using intel compiler
Next message (by thread): Some problem during compiling cp2k-4.1 using intel compiler
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
Hello Alfio,
I did as you suggested, but there is still error. 

USE mpi  ! compiler *errors* mean mpi installation and fortran compiler 
misma
      1
Fatal Error: Can't open module file 'mpi.mod' for reading at (1): No such 
file or directory
make[3]: *** [message_passing.o] Error 1
make[3]: *** Waiting for unfinished jobs....
ar: creating 
/share/home/tshjiang/cp2k-4.1/lib/Linux-x86-64-gfortran/sopt/libdbcsrerr.a
make[2]: *** [all] Error 2
make[1]: *** [sopt] Error 2
make: *** [all] Error 2

It seems that the library installed in our cluster did't have such a file.
I use the path set in the system. But the file still cannot be found.
Where may be the problem?



在 2018年4月8日星期日 UTC+8下午3:20:57，Alfio Lazzaro写道：
>
> 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.
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180408/83519e70/attachment.htm>
Previous message (by thread): Some problem during compiling cp2k-4.1 using intel compiler
Next message (by thread): Some problem during compiling cp2k-4.1 using intel compiler
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list