error in compling CP2K using toolchain

[zhongli...@gmail.com]

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!

[Fabian Ducry]

Hi,

You have to check the appropriate log file to find the error:

build/scalapack-2.1.0/build/configure.log

Best,

Fabian

[zhongli...@gmail.com]

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!

[Tiziano Müller]

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

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tiziano...@chem.uzh.ch

[zhongli...@gmail.com]

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!

[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

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[wang zhongliao]

Than you very much! I tried the A way you suggessted and now ScaLAPACK was installed successfully. 

Tiziano Müller <tiziano...@chem.uzh.ch> 于2020年7月30日周四 下午11:08写道：

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[wang zhongliao]

Thank you very much! I tried the A way you suggested and now ScaLAPACK was installed successfully. 

Tiziano Müller <tiziano...@chem.uzh.ch> 于2020年7月30日周四 下午11:08写道：

Ok, I think you're running into a compatibility problem with the

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