[CP2K-user] [CP2K:10763] Re: cp2k build intel compilers

[Stanislav Šimko]

good to know. Finally, I got it compiled with gcc 5.2 after solving build 
problems of mpich - it was necessary to open "libtool" script after running 
configure and manually remove "-l -l" from there.

On Saturday, September 22, 2018 at 6:31:48 AM UTC+2, jjf... at yahoo.com.cn 
wrote:
>
> I also have the same error with intel 2018u3. With the newest intel 2019, 
> it works well. 
>
>
>
>
>
> At 2018-09-20 14:20:46, "Stanislav Šimko" <stani... at gmail.com 
> <javascript:>> wrote:
>
> 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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