Some problem during compiling cp2k-4.1 using intel compiler

Tianshu Jiang in Beijing jts2t... at gmail.com
Wed Apr 11 13:35:56 UTC 2018
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Hi Alfio,
Sorry to bother you again. After I changed my arch file. The original error 
disappear. But there exists some new error.

/share/home/tshjiang/cp2k-4.1/lib/Linux-x86-64-gfortran/psmp/libdbcsrmm.a(dbcsr_mm_hostdrv.o): 
In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_s':
dbcsr_mm_hostdrv.F:(.text+0xc2): undefined reference to `sgemm_'
dbcsr_mm_hostdrv.F:(.text+0x14e): undefined reference to `sgemm_'
dbcsr_mm_hostdrv.F:(.text+0x1cd): undefined reference to `sgemm_'
dbcsr_mm_hostdrv.F:(.text+0x246): undefined reference to `sgemm_'
/share/home/tshjiang/cp2k-4.1/lib/Linux-x86-64-gfortran/psmp/libdbcsrmm.a(dbcsr_mm_hostdrv.o): 
In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_d':
dbcsr_mm_hostdrv.F:(.text+0x332): undefined reference to `dgemm_'
dbcsr_mm_hostdrv.F:(.text+0x3be): undefined reference to `dgemm_'
dbcsr_mm_hostdrv.F:(.text+0x43d): undefined reference to `dgemm_'
dbcsr_mm_hostdrv.F:(.text+0x4b6): undefined reference to `dgemm_'
/share/home/tshjiang/cp2k-4.1/lib/Linux-x86-64-gfortran/psmp/libdbcsrmm.a(dbcsr_mm_hostdrv.o): 
In function `__dbcsr_mm_hostdrv_MOD_blas_process_mm_stack_c':
dbcsr_mm_hostdrv.F:(.text+0x5a2): undefined reference to `cgemm_'
dbcsr_mm_hostdrv.F:(.text+0x62e): undefined reference to `cgemm_'
dbcsr_mm_hostdrv.F:(.text+0x6ad): undefined reference to `cgemm_'
dbcsr_mm_hostdrv.F:(.text+0x726): undefined reference to `cgemm_'

But I have no idea why there exist such error.
The arch file is here

CC         = gcc
CPP        =
FC         = mpif90
LD         = mpif90
AR         = ar -r
ACML_INC   = 
/share/home/tshjiang/cp2k-4.1/tools/toolchain/install/acml-5.3.1/gfortran64/include
ACML_LIB   = 
/share/home/tshjiang/cp2k-4.1/tools/toolchain/install/acml-5.3.1/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-2.2.2/include
LIBXC_LIB  = 
/share/home/tshjiang/cp2k-4.1/tools/toolchain/install/libxc-2.2.2/lib
DFLAGS     = -D__FFTW3 -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=2\
             -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) -dynamic-libgfortran
LIBS       = 
/share/home/tshjiang/cp2k-4.1/tools/toolchain/install/scalapack-2.0.2/libscalapack.a\
            
 /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/acml-5.3.1/gfortran64/lib/libacml.a\
            
 /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/lapack-3.5.0/liblapack.a\
            
 /share/home/tshjiang/cp2k-4.1/tools/toolchain/install/lapack-3.5.0/librefblas.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



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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