[CP2K-user] intel gnu toolchain fails

[Mohammad Shakiba]

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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