[CP2K-user] [CP2K:11555] WAS: intel gnu toolchain fails NOW: OMP problem with intel toolchain

[Hans Pabst]

This issue occassionally happens depending on the toolchain. It may have 
something to do with the version of Bintools. The problem can be avoided 
with adding IPO=0 to the make-command (no edit of the Make/Arch file 
needed).

Am Freitag, 12. April 2019 15:53:36 UTC+2 schrieb Ronald Cohen:
>
> I got the code to build with the following change to the arch file:
>
>     ifneq (0,$(IPO))
>       OPTFLAGS += -flto -Wl,-flto -Wno-lto-type-mismatch
>     else
>       OPTFLAGS += -fno-lto -Wl,-fno-lto -Wno-lto-type-mismatch
>     endif
>
> However, now a new problem, with gcc6.3 and with 8.2 and 8.3:
>
>   /   
> \                                                                      *
>  * 
> [ABORT]                                                                     
> *
>  *  \___/                        Thread number has 
> changed                     *
>  *    
> |                                                                        *
>  *  
> O/|                                                                        *
>  * /| 
> |                                                                        *
>  * / \                                                
> dbcsr_dist_methods.F:519 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>            10 dbcsr_create_new
>             9 build_overlap_matrix
>             8 build_core_hamiltonian_matrix
>             7 qs_energies_init_hamiltonians
>             6 qs_energies
>             5 qs_forces
>             4 cp_eval_at
>             3 geoopt_bfgs
>             2 cp_geo_opt
>             1 CP2K
> For some reason it works tith the gnu toolchainj but always have this 
> problem with gnu compilers but intel toolchain.
> It seems like OMP_GET_NUM_THREADS()
> always reports 1 thread though there are 4.
>
> Ron
>
>
>
>
> On Monday, April 8, 2019 at 5:38:41 PM UTC-4, Ronald Cohen wrote:
>>
>> Thank you, but to be clear I am using gnu compilers, as called by the 
>> intel distribution, using the intel tool chain with GNU=1. I am properly 
>> sourcing the intel variable scripts and the correct compilers are being 
>> used. Still I get the reported error. Thanks,
>>
>> Ron 
>>
>> Sent from my iPhone
>>
>> On Apr 8, 2019, at 17:14, Mohammad Shakiba wrote:
>>
>> Dear Ronald,
>>
>> I had problems with compiling CP2K with intel compilers too. I want to 
>> share my experience about compiling CP2K with intel. Some of them works 
>> properly and some not. The recommended versions are included in the 
>> following links:
>>
>> https://www.cp2k.org/dev:compiler_support
>>
>> https://xconfigure.readthedocs.io/en/latest/cp2k/
>>
>> Use the links above which are good for compiling locally on clusters. 
>> First, you're gonna have to recompile libxsmm yourself in the $HOME 
>> directory (use the link in xconfigure and the rest). Then based on your CPU 
>> (type 'lscpu' to find out what kind of cpu you got, for example I have 
>> Xeon-E5-v4) you have to source to the intel compiler:
>>
>> source 
>> /opt/intel/compilers_and_libraries_yourversion/linux/bin/compilervas.sh 
>> intel64
>>
>> Always source to intel compiler like above before using CP2K. You can 
>> check that by typing for example 'mpirun --version'. Also, check if your 
>> CP2K version pass the regtests, for example it compiles with intel 17.0.1 
>> but with wrong answers.
>>
>> Hope you find it useful.
>>
>>
>> On Monday, April 8, 2019 at 6:27:05 PM UTC+4:30, Ronald Cohen wrote:
>>>
>>> I am trying to use the intel gnu toolchain on my KNL cluster using GNU, 
>>> and it always faiuls for every version of the intel suite I can find with 
>>> the following:
>>>
>>>
>>> make   ARCH=Linux-x86-64-intelx ELPAROOT=/home/rcohen/gnu/gcc6.3/  AVX=3 
>>> OMP=1 GNU=1 MKL=2 MIC=1 VERSION=psmp
>>>
>>> to1: fatal error: multiple prevailing defs for 
>>> ?libxsmm_gemm_auto_prefetch_default?
>>> compilation terminated.
>>> lto-wrapper: fatal error: gfortran returned 1 exit status
>>> compilation terminated.
>>> /usr/bin/ld: error: lto-wrapper failed
>>> collect2: error: ld returned 1 exit status
>>> /home/rcohen/CP2K/cp2k/obj/Linux-x86-64-intelx/psmp/all.dep:86: recipe 
>>> for target '/home/rcohen/CP2K/cp2k/exe/Linux-x86-64-intelx/graph.psmp' 
>>> failed
>>> make[3]: *** [/home/rcohen/CP2K/cp2k/exe/Linux-x86-64-intelx/graph.psmp] 
>>> Error 1
>>> make[3]: *** Waiting for unfinished jobs....
>>>
>>>
>>> I cannot find a fix for the "multiple prevaiing ..." or that anyone else 
>>> has reported it. Any help is appreciated.
>>>
>>> The gnu toolchain built find, but without elpa or mkl. I was trying to 
>>> add in elpa and mkl.
>>>
>>> Ron Cohen
>>>
>>>
>>> -- 
>>
>>
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