[CP2K-user] [CP2K:20045] Hybrid MPI+OpenMP is broken in v2024.1?

[Eugene]

Dear Matthias,

Thank you for advice. This guide me towards localization of the problem.

I have two testing system with the same atomic structure but different 
functionals, namely common PBE and hybrid PBE0. Both works in hybrid 
mode in CP2K v8 without changing OMP_STACKSIZE. In new version of CP2K 
v2024.1 it become very important to set OMP_STACKSIZE=44m.for PBE model. 
value below 44m will rise segfault. But for PBE0 model there is no 
reasonable value to finish calculations even 1024m rise segfault.

According to htop statistics I found that new 2024.1 version took more 
SHM (amount of shared memory used by a task) per process -- approx 1.3 
times more ~ 135 M.

At the same time in case of old v8 CP2K there is no influence of 
OMP_STACKSIZE at all. Even very small values doesn't rise error and 
calculations finished normally.

Is there something related to OMP_STACKSIZE in configuration of CP2K 
source code. Some kind of limit or -D parameter?

I found related unresolved issue in mailing list:

https://groups.google.com/g/cp2k/c/40Ods3HYW5g

I made some test with different cutoffs as well and in new 2024.1 it 
always crashed in PBE0.

Best regards,
Eugene

On 3/19/24 17:02, Krack Matthias wrote:
>
> HI Eugene
>
> If you haven’t tried yet, you can set the environment variable 
> OMP_STACKSIZE=64m.
>
> HTH
>
> Matthias
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of 
> Eugene <roginovicci at gmail.com>
> *Date: *Tuesday, 19 March 2024 at 13:43
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:20043] Hybrid MPI+OpenMP is broken in v2024.1?
>
> Hi, I've finally compiled CP2K v2024.1 using cmake build system (which 
> was a long story accompanied with cmake modules fixing). Anyway I have 
> two nodes for testing based on xeon 2011 v4 processors 
> (-march=broadwell) running on Almalinux 9. I have the following 
> library compiled and installed:
>
> 1. linint 2.6.0 (options are  --enable-fortran  --with-pic  
> --enable-shared as suggested in toolchain build script)
>
> 2. libxsmm-1.17 (with option INTRINSICS=1)
>
> 3. libxc-6.1.0
>
> 4. dbcsr-2.6.0
>
> 5. Elpa
>
> Everything was build with Intel oneAPI 2023.0.0 compilator using MKL 
> and intel MPI libraries.
> The compiled binary cp2k.psmp works quite well in MPI mode 
> (OMP_NUM_THREADS=1), but hybrid mode filed to run properly. A can see 
> the general MPI processe do fire up OMP threads as necessary at the 
> beginning, the calculations run and make initialization unless "SCF 
> WAVEFUNCTION OPTIMIZATION" starts. There is no debug information 
> except message about Segmentation fault which rise termination of mpi 
> process on child node. I spent hours to localize the problem but I'm 
> pretty sure this is not due to node configuration since old v8.2 
> version do works in hybrid mode even being compiled with older intel 
> compilator.
>
> Any hints are very welcome,
> Eugene
>
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