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

[Stanislav Šimko]

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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