Some problem during compiling cp2k-4.1 using intel compiler

Tianshu Jiang in Beijing jts2t... at gmail.com
Mon Apr 9 11:57:06 UTC 2018
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Thanks for you reply, Alfio. I will check the installation of MPI first.

在 2018年4月9日星期一 UTC+8下午3:40:26，Alfio Lazzaro写道：
>
> In principle, you can add
>
> DFLAGS += -D__HAS_NO_MPI_MOD
>
> in your arch file. 
>
> Anyway, it can be that there is something wrong with the MPI installation 
> on your system...
>
> Alfio
>
>
> Il giorno domenica 8 aprile 2018 15:49:45 UTC+2, Tianshu Jiang in Beijing 
> ha scritto:
>>
>> 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.
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>
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