[CP2K-user] [CP2K:11770] WAS: intel gnu toolchain fails NOW: OMP problem with intel toolchain
Ronald Cohen
reco... at gmail.com
Tue May 21 12:05:17 UTC 2019
Thank you! How can binutils effect this? Ron
---
Ron Cohen
reco... at gmail.com <mailto:reco... at gmail.com>
skypename: ronaldcohen
twitter: @recohen3
> On 21. May 2019, at 07:53, Hans Pabst <hf.... at gmail.com> wrote:
>
> 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://www.cp2k.org/dev:compiler_support>
>>
>> https://xconfigure.readthedocs.io/en/latest/cp2k/ <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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