[CP2K-user] [CP2K:21293] out-of-memory issue in hybrid DFT TDDFT calculation in CP2K 2025.01

[Guozhen Zhang]

Dear CP2K developers and users,

       In an earlier test of hybrid DFT TDDFT calculation using a 
workable CP2K 2025.01on a different server, I encountered a memory issue 
that prevent me from running the job.
       In the test, I ran PBE single point calculation to obtain the 
wavefunction file, then read this file to start a PBE0 TDDFT single point 
calculation. The system of interest is an pure organic molecular cyrstal 
with 200 atoms in the unit cell. I used a 3*4*1 MP mesh for the k-points 
sampling in the first Brillouin zone. However, in the TDDFT calculation, 
the program has some memory overflow (as told by the administrator staff of 
the server) that kills the job.
       Has anyone seen similar issue? Any clue to fix it?

       Please find the input and output in the attachment.

       Thanks!

        Guozhen




-- 
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 visit https://groups.google.com/d/msgid/cp2k/492c59ae-dc23-41a4-9c94-2c0e7f18f275n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250317/836cb7fb/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: N-Np_pbe_sp.out
Type: application/octet-stream
Size: 25981 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250317/836cb7fb/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: N-Np_pbe0_tddft_error.out
Type: application/octet-stream
Size: 293086 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250317/836cb7fb/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: N-Np_td.inp
Type: chemical/x-gamess-input
Size: 16998 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250317/836cb7fb/attachment-0002.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: N-Np.inp
Type: chemical/x-gamess-input
Size: 13934 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250317/836cb7fb/attachment-0003.inp>