[CP2K-user] [CP2K:21035] Extremely Slow Performance When Running H2O-4096.inp with CP2K 7.1 and HMPI

['Wu Seng' via cp2k]

Hello CP2K Community,

I am currently running the H2O-4096.inp benchmark test using CP2K version 
7.1 with HMPI (Hybrid MPI). However, I noticed that the first step of the 
simulation is extremely slow, taking approximately 5-6 hours to complete. 
This seems unusually long compared to my expectations.

Here are some details about my setup:

   - 
   
   CP2K version: 7.1
   - 
   
   MPI: HMPI (Hybrid MPI)
   - 
   
   Input file: H2O-4096.inp (the standard benchmark provided with CP2K)
   - 
   
   Hardware: [Provide details about your hardware, e.g., CPU, memory, etc.]
   
I am wondering if the slow performance could be related to the use of HMPI 
or if there are other factors I should consider. Has anyone encountered 
similar issues with this benchmark or with HMPI? Any suggestions on how to 
diagnose or improve the performance would be greatly appreciated.

Thank you in advance for your help!


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