CP2K installation error.

Rolf David rolf.d... at gmail.com
Tue Jul 28 11:35:02 CEST 2015


 

I don't know how to proper compile those two. But if you have 
mpiicc/mpiicpc/mpiifort  in 
 /home1/bganguly/intel/compilers_and_libraries_2016.0.079/linux/mpi/intel64/bin 
directory. 


Try this arch file (hoping the arrangement of folder didn't change much fro 
11 to 14)


INTEL_DIR=Where icc is probably: /opt/intel/Compiler/11.1/073/ (find / 
> -name "icc")
> INTEL_INC=$(INTEL_DIR)/include
> INTEL_LIB=$(INTEL_DIR)/lib/intel64
> MKL_DIR=/home1/bganguly/intel/mkl (or where mkl is, even in opt try find / 
> -name "libfftw3xf_intel.a" you'll find the FFTW_LIB dir and you can go back 
> to the mkl root)
> MKL_INC=$(MKL_DIR)/include
> MKL_LIB=$(MKL_DIR)/lib/intel64
> FFTW_INC=$(MKL_INC)/fftw
> FFTW_LIB=$(MKL_DIR)/interfaces/fftw3xf
> LIBXC_DIR=/home1/bganguly/libxc-2.2.2
> LIBXC_INC=$(LIBXC_DIR)/include
> LIBXC_LIB=$(LIBXC_DIR)/lib
> INC=-I$(INTEL_INC) -I$(MKL_INC) -I$(FFTW_INC) -I$(LIBXC_INC)
>
> CC       = icc
> CPP      =
> FC       = mpiifort
> LD       = mpiifort
> AR       = ar -r
> DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK 
> -D__FFTW3 -D__LIBXC2
> CPPFLAGS =
> FCFLAGS   =  $(DFLAGS) $(INC) -O3 -msse2 -heap-arrays 64 -funroll-loops 
> -fpp -free
> FCFLAGS2 = $(DFLAGS) $(INC) -O1 -msse2 -heap-arrays 64 -fpp -free
> LDFLAGS   = $(FCFLAGS)
>
> LIBS = -L$(MKL_LIB) -Wl,-rpath,$(MKL_LIB) \
>         -lmkl_scalapack_lp64 \
>         -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 \
>         -lmkl_sequential -lmkl_core \
>         -lstdc++ \
>         $(FFTW_LIB)/libfftw3xf_intel.a \
>         $(LIBXC_LIB)/libxcf90.a $(LIBXC_LIB)/libxc.a \
>         -lpthread -lm
> graphcon.o: graphcon.F
>         $(FC) -c $(FCFLAGS2) $<"




Of course I don't know how the O3/O1 on files for the intel 11.
But for the 14, it's (and it's with libint so the qs_vxc behave differently 
without I guess) :

FCFLAGS  = $(DFLAGS) $(INC) -O2 -heap-arrays 64 -funroll-loops -fpp -free 
> (+ specific processor vectorisation/opt like your -msse2)
> FCFLAGS2 = $(DFLAGS) $(INC) -O1 -heap-arrays 64 -fpp -free (+ specific 
> processor vectorisation/opt like your -msse2)
> FCFLAGS3 = $(DFLAGS) $(INC) -O0 -heap-arrays 64 -fpp -free (+ specific 
> processor vectorisation/opt like your -msse2)
> # In order to avoid segv when HF exchange for example
> qs_vxc_atom.o: qs_vxc_atom.F
>         $(FC) -c $(FCFLAGS2) $<
> # https://groups.google.com/forum/#!topic/cp2k/G67XV-dyk5E
> # -O1 on Intel Compiler
> external_potential_types.o: external_potential_types.F
>         $(FC) -c $(FCFLAGS2) $<
> qs_linres_current.o: qs_linres_current.F
>         $(FC) -c $(FCFLAGS2) $<
> # https://groups.google.com/forum/#!topic/cp2k/G67XV-dyk5E
> # -O0 on Intel Compiler
> mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
>         $(FC) -c $(FCFLAGS3) $<

 
Rolf

On Tuesday, July 28, 2015 at 10:59:38 AM UTC+2, Kalyanashis Jana wrote:
>
>
> Hi David,
>
> If you have installed Intel MPI somewhere in /home1/bganguly/intel, there 
>> should be a impi folder (like there is a mkl folder).
>> It's by default like  
>>
>> intel/impi/$IMPI_VERSION/intel64/bin
>>
>>
>> Yeah, I have installed the MPI library in /home1/bganguly/intel 
> directory... 
>  
>
>> And you have here: mpirun/mpiexec/mpiicc/mpiicpc/mpiifort.
>>
>>
>> These commands are there in 
>  /home1/bganguly/intel/compilers_and_libraries_2016.0.079/linux/mpi/intel64/bin 
> directory. 
>
>> The mpi you have (sgi/mpt/mpt-2.01/) is the SGI Message Passing Toolkit 
>> (SGI MPI if i'm correct)
>>
>>
>> Which version on Intel MPI did you installed ? Part of a package (like 
>> intel parallel studio XE cluster) or as a seperate bundle ? What are your 
>> version of intel compilers (11 ? 12 ? 14 ? 15 ?).
>>
>> Or you're trying to use a MPI (SGI or other) with intel compilers ?
>>
>
> I have installed mkl library as a separate bundle and the version was 11. 
> But I have installed the mkl library and the MPI library in the same 
> directory. After that, I do not find out mkl library related folder such as 
> mkl or other folder are not   Can you please tell me the proper way to 
> compile these two library?
>
> Thanks with regards,
> Kalyanashis Jana
>  
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