[CP2K-user] [CP2K:21784] Re: Pointers for building under Linux

[Mike Pacey]

Back again after some more fettling. I've managed to get the following 
command to now run without errors:

./install_cp2k_toolchain.sh --mpi-mode=openmpi \
   --libint-lmax=7 

I've then followed the instructions at the end of that run top copy the 
arch files to the main arch directory, source the recommended file, and 
then run:

make -j 16 ARCH=local VERSION="ssmp sdbg psmp pdbg"

from the top level directory. That fails almost straight away with:

/mmfs1/shared_apps/packages/src/cp2k-2025.2/exts/Makefile.inc:2: *** "No 
DBCSR submodule available, please run 'git submodule update --init 
--recursive'".  Stop.

It looks like I could fix that simply by running the recommended command, 
but DBCSR was already built as part of the toolchain - I can see files in 
both ./tools/toolchain/build/dbcsr-2.8.0 
and ./tools/toolchain/install/dbcsr-2.8.0, and there's no sign of errors in 
the log files under ./tools/toolchain/build/dbcsr-2.8.0/build-cpu. So the 
fact that the Makefile is looking in the wrong place for dbcsr suggests 
something went wrong with the build?

On Thursday, August 21, 2025 at 4:38:49 PM UTC+1 Mike Pacey wrote:

> Thanks to both for the pointers. The dashboard link confirms that I should 
> be able to build with OpenMPI-5.0.8 and GCC 14 so I built GCC 14.3.0 
> overnight and created a new OpenMPI 5.0.8 built with it. I'm now passed the 
> point I was stalling at previously (ELSA). Still a little way to go (DBSR 
> doesn't seem to like me using MKL) but knowing what build packages have 
> worked for others was the pointer I needed.
>
> Regards,
> Mike
>
> On Wednesday, August 20, 2025 at 8:10:38 PM UTC+1 Konstantin Tokarev wrote:
>
>>
>>
>> среда, 20 августа 2025 г. в 17:49:22 UTC+3, Mike Pacey: 
>>
>> Hi folks,
>>
>> Has anyone managed to get this to build to MPI under Linux and can advise 
>> what compiler and MPI versions work (for reference I'm building on Rocky 8)
>>
>> I've tried various version of Intel MPI, but one of the packages 
>> generates an error related to support for the c++17 standard, so I tried to 
>> switching to Gnu and OpenMPI
>>
>> Older version of GNU (8.2.0 and 10.2.) both fail when building ELSA with 
>> an error "Your MPI implementation does not provide a sufficient threading 
>> level for OpenMP". Building a modern version (OpenMPI 5.0.8 with Gnu 
>> 15.2.0) fails with one of packages missing include <cstdint> statements - 
>> which seems to be a change in header files from earlier versions.
>>
>> I'm hoping someone can provide a pointer so I can avoid having to install 
>> different versions of GNU until I find one that works!
>>
>>
>> Hi Mike,
>>
>> I'm using build instructions from 
>> https://github.com/cp2k/cp2k/blob/master/INSTALL.md
>>
>> install_cp2k_toolchain.sh script can automatically download and build 
>> almost all dependencies of CP2K, including OpenMPI and even GCC itself, 
>> which is especially useful when dealing with older Linux distributions on 
>> modern hardware.
>>
>

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