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

[Alfio Lazzaro]

Well no, it is related to any compiler...
Anyway, your results are promising...

Il giorno lunedì 24 settembre 2018 17:02:11 UTC+2, Stanislav Šimko ha 
scritto:
>
> is that for intel compilers only or in general? I still need to run 
> regtests but it seems that "standard" compilation (toolchain script + gnu 
> compilers + Linux-x86-64-intel with MKL libraries and some smaller 
> modifications in build steps) produces correct cp2k.
>
> On Monday, September 24, 2018 at 12:10:56 PM UTC+2, Alfio Lazzaro wrote:
>>
>> One more thing you might consider, that I have recently encountered in my 
>> CP2K compilation, you have to link LIBINT statically.
>>
>>
>>
>> Il giorno lunedì 24 settembre 2018 10:26:57 UTC+2, Stanislav Šimko ha 
>> scritto:
>>>
>>> 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> 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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>>>>
>>>>
>>>>
>>>>  
>>>>
>>>
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