cp2k build intel compilers

[Stanislav Šimko]

I tried 17.0.4, 17.0.2 (I successfully compiled and ran my inputs with this 
version on our local cluster. I did not manage to run regtests yet though) 
and 18.0.3 to kind of rule-out compiler bug. I may try version 15, that was 
probably used to compile working version. Result with all of them is always 
the same. 
I tried to run QS/regtest-gpw-1/Ar-10.inp but the result is the same.
I will try you suggestions now.

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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