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

[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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