[CP2K-user] [CP2K:13701] Re: error in compling CP2K using toolchain

[Tiziano Müller]

Ok, I think you're running into a compatibility problem with the 
Scalapack-Version (2.0.2) in our toolchain and the OpenMPI-Version 
you've installed on your system (/usr/local/bin/mpif90), based on the 
error message from your make.log:

/home/wangzl/cp2k-7.1/tools/toolchain/build/scalapack-2.0.2/BLACS/SRC/cgamn2d_.c:224:12: 
error: expected expression before ‘_Static_assert’

and what an Internet-search turned up:

   https://bugs.gentoo.org/684750

There are different ways to proceed if that is the case:

A) you call install_cp2k_toolchain.sh with

     ./install_cp2k_toolchain.sh --with-openmpi

or

     ./install_cp2k_toolchain.sh --with-mpich

to have it build a compatible OpenMPI or MPICH version and not use the 
one from /usr/local.

B) you downgrade your OpenMPI installation in /usr/local/bin to <4.0
C) you use the latest CP2K version from git with:

     git clone --recursive https://github.com/cp2k/cp2k.git
D) you modify scripts/install_scalapack.sh to apply the patch provided 
in 
https://github.com/Reference-ScaLAPACK/scalapack/commit/14fb599e1675e70667858eec1febeebbbb2f9ac1
E) you install your own Scalapack 2.1.x in /usr/local and use
     ./install_cp2k_toolchain.sh --with-scalapack=system
...

Hope this helps,
best regards,
Tiziano

On 30.07.20 16:39, zho... at gmail.com wrote:
> Thank you for your suggesstion! The make.log and configure.log files are 
> attached below. This scalapack installation failure problem has bothered 
> me for several days, but I still haven't found a way to solve it. I need 
> get your help so that I can learn about the use of CP2K. Thanks!
> 
> 在2020年7月30日星期四 UTC+8 下午3:56:37<tiz... at chem.uzh.ch> 写道：
> 
>     please post the complete build/scalapack-2.1.0/build/make.log (or the
>     part where one can see the original compiler error for sgamx2d_.c).
> 
>     Best regards,
>     Tiziano
> 
>     On 29.07.20 15:34, zho... at gmail.com wrote:
>      > Thank you for your kind suggesstion！I checked the configure.log,
>     but I
>      > am still not sure what contributes to the error. I touched the
>      > configure.log below, could you help me analyze it? Thanks!
>      > 在2020年7月29日星期三 UTC+8 下午3:01:27<fa... at gmail.com> 写道：
>      >
>      > Hi,
>      >
>      > You have to check the appropriate log file to find the error:
>      >
>      > build/scalapack-2.1.0/build/configure.log
>      >
>      > Best,
>      > Fabian
>      >
>      > On Wednesday, 29 July 2020 04:14:05 UTC+2, zho... at gmail.com
>     wrote:
>      >
>      > Hi Everyone,
>      > I meet a difficulty in compling CP2K using toolchain. Here is
>      > the error in installing ScaLAPACK.
>      > ==================== Installing ScaLAPACK ====================
>      > scalapack-2.0.2.tgz is found
>      > Installing from scratch into
>      > /home/wangzl/cp2k-7.1.0/tools/toolchain/install/scalapack-2.0.2
>      > ERROR: (./scripts/install_scalapack.sh, line 47) Non-zero exit
>      > code detected.
>      > and the error in make.log is following
>      > make[2]: *** [CMakeFiles/scalapack.dir/build.make:661:
>      > CMakeFiles/scalapack.dir/BLACS/SRC/sgamx2d_.c.o] Error 1
>      > make[1]: *** [CMakeFiles/Makefile2:877:
>      > CMakeFiles/scalapack.dir/all] Error 2
>      > I tried to search sgamx2d_.c.o in
>      > CMakeFiles/scalapack.dir/BLACS/SRC but fail to find. I am
>      > puzzling now. Can anyone help me? Thanks!
>      >
>      > --
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> 
>     -- 
>     Tiziano Müller
>     University of Zurich
>     Department of Chemistry
>     Winterthurerstrasse 190
>     CH-8057 Zürich
> 
>     Tel: +41 44 63 54234
>     www.chem.uzh.ch <http://www.chem.uzh.ch>
>     tiz... at chem.uzh.ch
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch