[CP2K-user] [CP2K:19106] Problem with CP2K running AIMD

[Tieyuan Bian]

Dear cp2k users,

I have met serious problem with cp2k running AIMD. I complied CP2K 2023.1 
with gcc.9.3.0 and intelmpi. First, I ran the test1.inp file and found that 
after 20 electronic steps, the computation time suddenly increased for each 
step, and the time became increasingly longer, making it impossible to 
proceed. However, this problem did not occur on the supercomputer cluster. 
I have attached the output file, cp2k1.out, to this email.

Afterwards, I set export OMP_NUM_THREADS=1 and export 
TF_INTRA_OP_PARALLELISM=0, and ran the same input file, cp2k2.out, starting 
from one electronic step. However, the computation time dramatically 
increased. I suspect it's a problem with my computer, but I can't find any 
solutions. Can the developers of CP2K help me with this issue?


Thanks,


Tieyuan BIAN

-- 
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/33d8d3a0-9593-4b0f-984a-645e5a93387dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230712/c46182a5/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k2.out
Type: application/octet-stream
Size: 13935 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230712/c46182a5/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k1.out
Type: application/octet-stream
Size: 17256 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230712/c46182a5/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: test.inp
Type: chemical/x-gamess-input
Size: 28752 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230712/c46182a5/attachment-0001.inp>