[CP2K-user] [CP2K:20078] Re: 8 H2O molecule PBC RI-MP2 ENERGY_FORCE calc.

[Ralf Frischmann]

Hi Frederick,

yes, thanks for the hint: with FREE_HFX_BUFFER set to FALSE the calculation 
works fine.

Is it mandatory to always employ this switch in case of (high-scaling) 
post-Hartree-Fock calculations that 
enter the canonical nuclear gradients code part? If this is the case, a 
warning (or even an error) message might be helpful. Also, an extension of 
the "QS_reference" folder with all kinds of post-HF (MP2, dRPA etc) 
production-ready ENERGY_FORCE input files might potentially help other 
users as well.

Regards,

Ralf

 





On Wednesday, March 27, 2024 at 10:28:08 AM UTC+1 Frederick Stein wrote:

> Dear Ralf,
> Can you try to set the keyword FREE_HFX_BUFFER to .FALSE.?
> Best,
> Frederick
>
> Ralf Frischmann schrieb am Mittwoch, 27. März 2024 um 10:17:13 UTC+1:
>
>> Dear CP2K fellows,
>>
>> enclosed with this message you can find an CP2K input I am currently 
>> having troubles with.
>>
>> It runs a rather small 8 H2O molecule PBC RI-MP2 ENERGY_FORCE calculation 
>> using the currently released* cp2k-2024.1-Linux-gnu-x86_64.ssmp*  
>> executable and it terminates with a seg fault in the gradient part. sdout 
>> and sterr logs (qm.out and qm.err) for the relevant* tmp.cp2k* are also 
>> attached.
>>
>> I am observing identical crashing behaviour on both Intel Xeon and AMD 
>> Ryzen workstations (both with sufficient RAM of 64 GB).
>>
>> So am I still missing something (maybe an extra keyword?), or what else 
>> can be done?
>>
>> Any input on that subject would be greatly appreciated!
>>
>> Regards,
>>
>> Ralf
>>
>>  
>>
>>
>>
>>
>>    
>>
>

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