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

Alfio Lazzaro alfio.... at gmail.com
Mon Sep 24 12:10:55 CEST 2018


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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