cp2k build intel compilers

[Alfio Lazzaro]

Sorry, just to make sure, are you using the 17.0.4?

>From your stacktrace:

cp2k.popt          000000000D7A6BDD  Unknown               Unknown  Unknown
libpthread-2.17.s  00002AD8E6CFB680  Unknown               Unknown  Unknown
cp2k.popt          0000000007411331  dbcsr_api_mp_dbcs         795  
dbcsr_api.F
cp2k.popt          000000000567834C  cp_dbcsr_operatio         944  
cp_dbcsr_operations.F

It sees to me that this is a bug with some version of the Intel compiler, 
namely with Optional Pointer dummy arguments...
Second question, have you tried to run the CP2K regtests?
One more suggestion: you can use the flags "-check all -g", maybe you can 
get a better error message...


Il giorno mercoledì 19 settembre 2018 18:05:46 UTC+2, Stanislav Šimko ha 
scritto:
>
> 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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