cp2k build intel compilers

Stanislav Šimko stanisl... at gmail.com
Wed Sep 19 18:05:46 CEST 2018


Thank you Alfio for your suggestions. Unfortunately, it is still not 
working - I compiled only support for fftw3, mkl, mpi (and even without 
mpi) and I still get the same error. I tried contacting the system admins 
and I shall see whether they have more luck compiling it. Nevertheless, I'm 
still open to suggestions.

Thank you.

On Sunday, September 16, 2018 at 9:32:13 PM UTC+2, Alfio Lazzaro wrote:
>
> Hello  Stanislav,
> I would suggest starting with a minimal CP2K installation, i.e. without 
> any major library, lust MKL (with FFTW) and IntelMPI.
> An arch file would be:
>
> CC       = cc
> CPP      = 
> FC       = mpiifort 
> LD       = mpiifort 
> AR       = ar -r
>
> CPPFLAGS =
> DFLAGS   = -D__MKL -D__FFTW3 -D__parallel \
>    -D__SCALAPACK
> CFLAGS   = $(DFLAGS) 
> MKLROOT = <path to MKL>
> FCFLAGS  = $(DFLAGS) -O2 -g -traceback -fpp -free \
>            -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw
> FCFLAGS2  = $(DFLAGS) -O0 -g -traceback -fpp -free \
>            -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw
> LDFLAGS  = $(FCFLAGS) -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_intelmpi_lp64.a -Wl,--end-group \
> -lpthread -lm
>
> # Required due to memory leak that occurs if high optimisations are used
> mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
> $(FC) -c $(FCFLAGS2) $<
>
> Concerning the compiler, please take a look at this page
>
> https://www.cp2k.org/dev:compiler_support
>
> Intel 17.0.2 is not tested by CP2K people, so I'm not sure if it works. It 
> would be better to use 17.0.4 or 18.0.3. They are both well tested...
> The best would be to run the CP2K regression test.
>
> Assuming that everything works fine, then I would move to include other 
> libraries (libxsmm, ELPA, LIBXC, Libint).
>
> Cheers,
>
> Alfio
>
>
>
>
>
> Il giorno domenica 16 settembre 2018 01:33:30 UTC+2, Stanislav Šimko ha 
> scritto:
>>
>> Well, it's unfortunately getting a lot messier. I got cp2k compiled on 2 
>> machines in the end, but I get bad results. On both machines, I use intel 
>> 17.0.2 compilers. Results on both machines are different (and presumably 
>> wrong) from each other. I also compared results of the input file to 
>> results obtained by an older versions (4.1 compiled with gcc on one 
>> machine, 3.0 compiled with some intel compilers on the second machine; 
>> these two installations gave same results). All energies except the self 
>> energy is different:
>> "coorect"
>>
>>   Overlap energy of the core charge distribution:              
>>  0.00000310201993
>>   Self energy of the core charge distribution:              
>> -1007.31897988265303
>>   Core Hamiltonian energy:                                    
>> 295.26625363987614
>>   Hartree energy:                                            
>>  418.52562360415197
>>   Exchange-correlation energy:                              
>>  -101.48179826891138
>>
>>   Total energy:                                              
>> -395.00889780551631
>>
>>   outer SCF iter =    1 RMS gradient =   0.00E+00 energy =      
>>  -395.0088978055
>>   outer SCF loop converged in   1 iterations or   15 steps
>>
>>
>>  ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            
>>  -395.008897805517336
>>
>>
>> wrong output files are attached. I'm now trying to find out how to test 
>> LIBINT, LIBXC, LIBXSMM and ELPA. Haven't had much luck yet.
>>
>> Thank you for any suggestions.
>>
>
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