LIBXSMM (cp2kflags?)

[Luiz Fernando Lopes Oliveira]

Thank you very much, Nico.

Well, I'm using ifort, and, I think (based on my installation of ELPA and 
on the howto pages) that

IFLAGS  += -I$(LIBXSMMROOT)/include

is used instead of 

FCFLAGS += -I$(LIBXSMM_INC)
LDFLAGS  = $(FCFLAGS).

Following your advice I inserted 

LIBS     += -L$(LIBXSMM_LIB) -lxsmm -lxsmmext -lxsmmgen -lxsmmf 

then compiled CP2K without a problem but I still can't see any libxsmm flag 
on my CP2K outputs.

Any ideas?

Thanks!

On Sunday, June 25, 2017 at 10:27:26 PM UTC-7, Nico Holmberg wrote:
>
> Hi,
>
> You seem to be missing the library flags for LIBXSMM. I have set the 
> following flags (gfortran)
>
> LIBXSMM_LIB=/homeappl/home/nholmber/appl_sisu/lib/libxsmm-1.7.1/lib
> LIBXSMM_INC=/homeappl/home/nholmber/appl_sisu/lib/libxsmm-1.7.1/include
>
> DFLAGS  += -D__LIBXSMM
> FCFLAGS += -I$(LIBXSMM_INC)
> LDFLAGS  = $(FCFLAGS)
> LIBS     += -L$(LIBXSMM_LIB) -lxsmm -lxsmmext -lxsmmgen -lxsmmf
>
> There are no regtests from libxsmm, but you should see the libxsmm flag 
> listed in CP2K output files once you've successfully linked the library.
>
>
> BR, 
>
> Nico
>
> torstai 22. kesäkuuta 2017 6.18.38 UTC+3 Luiz Fernando Lopes Oliveira 
> kirjoitti:
>>
>> Hi all.
>>
>> I compiled  CP2K with LIBINT, LIBXC, ELPA and PLUMED2, reading throughout 
>> the forum I found many people (e.g. here 
>> <https://groups.google.com/forum/#!searchin/cp2k/libxsmm%7Csort:date/cp2k/xgkJc59NKGw/U5v5FtzTBwAJ>) 
>> saying that LIBXSMM also helps to speed up CP2K.
>>
>> I installed it (without errors) with 
>>
>> make -f /path/to/libxsmm/Makefile
>>
>> following the info from: 
>> https://github.com/hfp/libxsmm/blob/master/README.md
>>
>> And on my arch file I have:
>>
>> LIBXSMMROOT = /lflo/cp2k2017/cp2k/cp2k/libxsmm
>>  ifneq (,$(LIBXSMMROOT))
>>     DFLAGS  += -D__LIBXSMM
>>     IFLAGS  += -I$(LIBXSMMROOT)/include
>>     MIC_LDFLAGS += 
>> -offload-option,mic,ld,"$(LIBXSMMROOT)/lib/mic/libxsmm.a"
>>   endif
>>
>> I then compile CP2K (also without errors).
>> However, when running a regtest, I can only see information about the 
>> other libraries mentioned above:
>>
>> cp2kflags: omp libint fftw3 libxc elpa=201611 elpa_qr parallel mpi3 
>> scalapack libderiv_max_am1=5 libint_max_am=6 plumed2
>>
>> Also, the number of tests performed is exactly the same as before the 
>> LIBXSMM compilation.
>>
>> My questions are: should the cp2kflags show something for LIBXSMM? Are 
>> there any tests for LIBXSMM? 
>>
>> Thanks!
>>
>>
>>
>>
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