Alfio Lazzaro alfio.... at gmail.com
Tue May 22 10:49:44 UTC 2018

Dear Anton,
I did a test with the toolchain and GCC 8.1. Note that we use Netlib 
BLAS/LAPACK in the toolchain, therefore I should reproduce your problem.
Then I compiled a PSMP version of CP2K. I got some warnings related to 
implicit reallocation and uninitialized values, which are not supposed to 
be there (at least they were not recognized by GCC 7.3). I ignored them and 
run regression tests. It works.

This is the way to run CP2K with toolchain and GCC 8.1.
1) Download CP2K trunk (svn checkout 
http://svn.code.sf.net/p/cp2k/code/trunk/cp2k cp2k)
2) open the file cp2k/tools/toolchain/scripts/package_versions.sh and 
change the GCC version:


3) Go inside the directory: tools/toolchain and run the command:

./install_cp2k_toolchain.sh --install-all --with-quip=no

It will install all packages, including GCC and BLAS.

4) Compile CP2K as usual and then with your input. As I mentioned, I get 
some warnings, that's why I have removed the flags:

-Werror=uninitialized -Werror=realloc-lhs-all

Let me know if it works. 


Il giorno sabato 19 maggio 2018 13:36:38 UTC+2, Anton Kudelin ha scritto:
> Hi all,
> I run Arch Linux, and recently it changed the major version of the system 
> compiler. So I tried to compile CP2K with GCC 8.1.0 after the environment 
> being rebuilt and found something strange. The problem may lay far beyond 
> CP2K, but the program is a reliable indicator of the quality of compilers 
> and libraries, by the way it has very experienced community.
> In short, BLAS/LAPACK routines don't working when compiled with GCC 8.1.0. 
> I tried NetLib BLAS/LAPACK, ATLAS, and OpenBLAS and obtained the same 
> results: SCF cannot get converged. On the other hand, Intel MKL does things 
> as earlier.
> Could anybody check my results? If I get them proved, it could mean a 
> terrible issue with GCC 8.1.0 or even with BLAS/LAPACK that has to be 
> reported.
> Anton
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