[CP2K-user] [CP2K:21799] Need help with making AIMD simulations faster!

['Akanksha' via cp2k]

Hi,

I am trying to run an AIMD simulation of an explicitly solvated system of 
~280 atoms at 300 K and 1 bar pressure. However, I have noticed my 
simulation is very slow (Only reached about 200 fs in a day). I do have a 
few motion constraints on my solute molecules, which I believe could also 
make the simulations slower. 
Each MD step takes about 200 seconds to run with 6-10 SCF iterations. I am 
new to CP2K and AIMD in general, so I am not sure if this speed is normal. 
Could anyone please help me figure out if I am missing something or if 
there are any ways to make these simulations faster? Your help will be very 
much appreciated.

Here are the parameters I am using:
1) CP2K/2024.2 version (mpirun -np 32 -c 4 cp2k.psmp)
2) Anthracene and 2-bromophenol in a DMF box (17*14*14)
2) Calculation started from the last snapshot of a 5 ns classical MD run.
2) PBE-D3(BJ)/DZVP-MOLOPT/GTH 
3) ASPC(3) extrapolation
4) DIIS as the OT minimizer with FULL_SINGLE_INVERSE preconditioner
5) Timestep: 0.5 fs
5) CSVR thermostat with 50 fs time constant.

I have also attached the full input file and a plot of the 
constant-of-motion wrt time for your reference.

Please let me know if you need more information from me. I would really 
appreciate any feedback you can provide.

Thank you,
Akanksha

-- 
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/ffb6cc93-0861-43cb-ba6e-047ac09c83e5n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250904/fcd48021/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: PREEQUI-anc-2bph-in-DMF.xyz
Type: chemical/x-xyz
Size: 14426 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250904/fcd48021/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: com_vs_time.png
Type: image/png
Size: 202961 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250904/fcd48021/attachment-0001.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: anc-2bph-aimd.inp
Type: chemical/x-gamess-input
Size: 4438 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250904/fcd48021/attachment-0001.inp>