[CP2K-user] [CP2K:20076] 8 H2O molecule PBC RI-MP2 ENERGY_FORCE calc.

[Ralf Frischmann]

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

 




   

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f7f3a4c2-6e90-4a04-a8d5-ec82616f69c1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240327/062b6669/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: qm.xyz
Type: chemical/x-xyz
Size: 1715 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240327/062b6669/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tmp.preOpt
Type: application/octet-stream
Size: 1332 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240327/062b6669/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: tmp.cp2k
Type: application/octet-stream
Size: 2404 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240327/062b6669/attachment-0005.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: qm.err
Type: application/octet-stream
Size: 2752 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240327/062b6669/attachment-0006.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: qm.out
Type: application/octet-stream
Size: 16548 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240327/062b6669/attachment-0007.obj>