[CP2K-user] [CP2K:20434] My ifort classic built of v2024.1 gives segfaults with TC-LRC + ADMM.

[Martin Konôpka]

Dear Matthias,

You are right! The “ulimit -s unlimited” command did it!
First I did not use it because the man 2 ulimit page says
“Unimplemented system calls”
and I got confused. Still, it helped now and the speed of the exectutable 
is about the same as of the CP2K 9.1.
Great thanks!

Martin

Dátum: utorok 9. júla 2024, čas: 17:35:03 UTC+2, odosielateľ: Krack Matthias

> Hi Martin
>
>  
>
> The new Intel Fortran compiler ifx (instead of the “classic” ifort) is not 
> yet working with CP2K (see this issue 
> <https://github.com/cp2k/cp2k/pull/3479>, icx/ifort works but not 
> icx/ifx). We hope that an upcoming oneAPI release (after 2024.2.0) will 
> resolve the ICE.
>
> I still suspect some kind of memory problem (“ulimit -s unlimited” is 
> set?) in your case.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Martin Konôpka <konop... at gmail.com>
> *Date: *Tuesday, 9 July 2024 at 17:14
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:20432] My ifort classic built of v2024.1 gives 
> segfaults with TC-LRC + ADMM.
>
> Hi Matthias,
>
> Thanks. Unfortunately, the job crashes quite in the same way also after I 
> have set the OMP_STACKSIZE variable as you suggested. I think I will try to 
> use the non-classic intel compilers (although I have no idea about 
> differences) and perhaps will omit some libraries from the built.
>
>  
>
> Best
>
> Martin.
>
>  
>
> Dátum: utorok 9. júla 2024, čas: 16:41:40 UTC+2, odosielateľ: Krack 
> Matthias
>
> Hi Martin
>
>  
>
> It seems that you are using the default OMP_STACKSIZE. I suggest to 
> increase that value to at least 16M or more, e.g. by using “export 
> OMP_STACKSIZE=64M”.
>
> CP2K v2024.1 uses much more OpenMP constructs than v9.1 which causes that 
> need for a larger OMP_STACKSIZE.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Martin Konôpka <konop... at gmail.com>
> *Date: *Tuesday, 9 July 2024 at 16:28
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20430] My ifort classic built of v2024.1 gives segfaults 
> with TC-LRC + ADMM.
>
> Dear CP2K experts,
>
>  
>
> I compiled CP2K 2024.1 with Intel OneAPI tools, using the CP2K toolchain. 
> (I acknowledge that the toolchain is now quite easily usable compared to 
> those some years ago. I prefer to use the toolchain for it provides 
> flexibility.)  Resulting executable cp2k.popt passed successfully a test 
> with the PBE functional. However, it crashed upon a segmentation fault when 
> I used PBE0 with the TC-LRC and ADMM techniques. The same input file (an 
> oxygen atom) was processed cleanly on the same machine using CP2K 9.1 
> installed through the OS package manager . For each of the tests I 
> cautiously set the environments so that v9.1 used the "factory" tools 
> (installed with the ubuntu apt tool) and v2024.1 used the Intel tools from 
> /opt/intel/oneapi.
>
>  
>
> I would be grateful for your advices on what should I do in a different 
> way.
>
> Some additional information:
>
>  
>
> OS: lubuntu 22.04, quite a standard installation
>
> 256 GB RAM in the machine
>
>  
>
> I attach:
>
> * a file with my command to the toolchain
>
> * the arch file local.psmp
>
> * output from the command ldd /dalsie/cp2k-2024.1/exe/local/cp2k.popt
>
> * cp2k.inp
>
> * cp2k.out_v9.1
>
> * cp2k.out_v2024.1
>
> * stderr_v2024.1
>
>  
>
> If more info is needed from my side, just let me know. Thanks.
>
>  
>
> Best regards
>
> Martin Konôpka.
>
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