[CP2K:8320] Compilation failure of cp2k-4.1 with intel

[Iain Bethune]

Dear Beizhou,

For some reason, the version of code you have is not the released CP2K 4.1 - I checked and the lines which give errors in your compile are different in SVN.  Either you downloaded the wrong version, have part of the source from one version, or have made changes to the sources yourself.  I recommend checking out of SVN or download the source again.

Also, the Intel 2013 compilers are now quite old, and contain several bugs relating to CP2K which are fixed in recent compiler releases, particularly if you want you use OpenMP with CP2K.  If possible please update to the 2016 or 2017 compilers, which are well-tested (see http://cp2k-www.epcc.ed.ac.uk/phi/popt/regtest-arch for example).

Cheers

- Iain

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Iain Bethune
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> On 30 Oct 2016, at 14:27, magicm... at gmail.com wrote:
> 
> Hello, I have been trying to compile cp2k 4.1 on Redhat 6.3 using intel compilers &mkl (composer_xe_2013.3.163) and mpi(4.1.0.030). Unfortunately, I received the following errors: 
> 
> mpiifort -c -D__MKL -D__FFTW3 -D__parallel -D__BLACS -D__SCALAPACK  -I/home/intel/composer_xe_2013.3.163/composer_xe_2013.3.163/mkl/include  -I/nfs/disk2/beizhwang3/software/fftw-3.3.5/include -O2 -g -traceback -fpp -free -D__COMPILE_ARCH="\"Linux-x86-64-intel-host\"" -D__COMPILE_DATE="\"Sun Oct 30 22:16:09 HKT 2016\"" -D__COMPILE_HOST="\"master.chess.com\"" -D__COMPILE_REVISION="\"svn:17462\"" -D__DATA_DIR="\"/nfs/disk2/beizhwang3/software/cp2k-4.1/data\"" -D__SHORT_FILE__="\"common/timings.F\"" /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F 
> /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F(16): error #6580: Name in only-list does not exist.   [TIMESET_HANDLER]
>    USE base_hooks,                      ONLY: timeset_handler,&
> ----------------------------------------------^
> /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F(17): error #6580: Name in only-list does not exist.   [TIMESTOP_HANDLER]
>                                               timestop_handler
> ----------------------------------------------^
> /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F(74): error #6404: This name does not have a type, and must have an explicit type.   [TIMESET_HOOK]
>       timeset_hook => timeset_handler
> ------^
> /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F(74): error #6424: This name has already been used as an external subroutine name.   [TIMESET_HANDLER]
>       timeset_hook => timeset_handler
> ----------------------^
> /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F(74): error #6796: The variable must have the TARGET attribute or be a subobject of an object with the TARGET attribute, or it must have the POINTER attribute.   [TIMESET_HANDLER]
>       timeset_hook => timeset_handler
> ----------------------^
> /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F(75): error #6404: This name does not have a type, and must have an explicit type.   [TIMESTOP_HOOK]
>       timestop_hook => timestop_handler
> ------^
> /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F(75): error #6424: This name has already been used as an external subroutine name.   [TIMESTOP_HANDLER]
>       timestop_hook => timestop_handler
> -----------------------^
> /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F(75): error #6796: The variable must have the TARGET attribute or be a subobject of an object with the TARGET attribute, or it must have the POINTER attribute.   [TIMESTOP_HANDLER]
>       timestop_hook => timestop_handler
> -----------------------^
> compilation aborted for /nfs/disk2/beizhwang3/software/cp2k-4.1/src/common/timings.F (code 1)
> make[3]: *** [timings.o] Error 1
> make[3]: *** Waiting for unfinished jobs....
> make[2]: *** [all] Error 2
> make[1]: *** [popt] Error 2
> make: *** [all] Error 2
> 
> Here is the makefile:
> 
> CC       = icc
> CPP      =
> FC       = mpiifort
> LD       = mpiifort
> AR       = ar -r
> 
> #LIBXC_DIR = /nfs/disk2/beizhwang3/software/cp2k-libs/libxc-3.0.0
> #LIBINT_DIR = /nfs/disk2/beizhwang3/software/cp2k-libs/libint-1.1.4
> MKLROOT = /home/intel/composer_xe_2013.3.163/composer_xe_2013.3.163/mkl
> INTEL_INC =/home/intel/composer_xe_2013.3.163/composer_xe_2013.3.163/mkl/include
> FFTW3_INC = /nfs/disk2/beizhwang3/software/fftw-3.3.5/include
> FFTW3_LIB = /nfs/disk2/beizhwang3/software/fftw-3.3.5/lib
> 
> DFLAGS   = -D__MKL -D__FFTW3 -D__parallel -D__BLACS -D__SCALAPACK
> CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)
> CFLAGS   = $(DFLAGS)
> FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O2 -g -traceback -fpp -free
> FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INC) -O1 -g -traceback -fpp -free
> LDFLAGS  = $(FCFLAGS) -L$(HOME)/lib -L$(MKLROOT)/lib/intel64 -L$(FFTW3_LIB) -static-intel
> #LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
> LIBS     = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
>          -Wl,--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_openmpi_lp64.a -Wl,--end-group \
>          -lpthread -lm -lstdc++
> 
> Thanks 
> Beizhou
> 
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