[CP2K-user] [CP2K:11790] Re: Compiling CP2K with AMD Libraries

[Alfio Lazzaro]

This is interesting, you are not the first to try that (see 
https://groups.google.com/forum/#!searchin/cp2k/dbcsr%7Csort:date/cp2k/85Osh1-k0Yw/ZHXacDERAQAJ
)
Please use the default Master version in CP2K (which is already in place), 
we don't allow DBCSR develop to be included in CP2K (only official release 
can be included).


Alfio



Il giorno sabato 25 maggio 2019 23:42:51 UTC+2, Bich Phuong ha scritto:
>
> Another question regarding compiling cp2k with CUDA (I don't know if I 
> should make another post, let me know if I should do).
> I compiled cp2k with cuda for V100s. The dbcsr I compiled by myself using 
> the develop branch of Shoshijak, (recursive clone it as a submodule of cp2k 
> like it should be).
> Everything was going well with DBCSR and I got parameters for V100.
>
> For the cp2k local_cuda.psmp, I took from the one automatically generated 
> by install_cp2k_toolchain.sh with --gpu-ver=P100.
> Then I modify it (attached).
>
> When compiled local_cuda.psmp, it showed this error:
> -------------------------------------------------------------
> /hpchome/phuong/cp2k/src/mscfg_types.F:241.81:
>     Included at mscfg_types.F90:2:
>
>       CALL dbcsr_distribution_get(dist_qs, row_dist=blk_distr, 
> row_cluster=clus
>                                                                           
>  1
> Error: Keyword argument 'row_cluster' at (1) is not in the procedure
> /hpchome/phuong/cp2k/src/mscfg_types.F:244.81:
>     Included at mscfg_types.F90:2:
>
>       CALL dbcsr_distribution_get(dist_qs, col_dist=blk_distr, 
> col_cluster=clus
>                                                                           
>  1
> Error: Keyword argument 'col_cluster' at (1) is not in the procedure
> /hpchome/phuong/cp2k/src/mscfg_types.F:290.46:
>     Included at mscfg_types.F90:2:
>
>                                   row_cluster=row_cluster_new, 
> col_cluster=col_
>                                               1
> Error: Keyword argument 'row_cluster' at (1) is not in the procedure
>
> ------------------------------------------------------------------
> Can you take a look as well?
>
> P/s: I gave up to use BLIS + LibFLAME, basically could compile and test 
> with sopt and ssmp version, but I do need the psmp or at least popt.
> The problem with these libs are they could not work with Scalapack, can 
> compile scalapack links with them without errors but the tests were failed 
> ... Thus no psmp, popt. 
>
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