cp2k build intel compilers

[Stanislav Šimko]

I tried gcc 5.2 (newest available), but compilation didn't succeed. I may 
look more into it.

On Wednesday, September 19, 2018 at 10:51:32 PM UTC+2, Alfio Lazzaro wrote:
>
> Probably all is too much...
> You can use 
>
> -check bounds -check pointers
>
> (see ifort --help for more options).
>
> At this point, I don't have any other suggestion. As a last comment, is 
> there any reason why you want to use the intel compiler? CP2K shows good 
> performance with GCC too (linking with MKL)...
>
> Il giorno mercoledì 19 settembre 2018 20:46:29 UTC+2, Stanislav Šimko ha 
> scritto:
>>
>> I tried the "-check all -g" flag and I got huge error log that I can not 
>> interpret. Do you have any idea what could be going on?
>>
>> On Wednesday, September 19, 2018 at 8:01:08 PM UTC+2, Alfio Lazzaro wrote:
>>>
>>> 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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