[CP2K-user] [CP2K:16166] The CP2K8.2 GPU version is much slower than CP2K7.1 GPU version

[ChunLin Fang]

Hi, Dear CP2K deverlopers
        I'm trying to optimizing H2O-256.inp in CP2K7.1, Here is the 
benchmark result:
  **** **** ******  **  PROGRAM STARTED AT               2021-11-03 
10:05:57.720
 ***** ** ***  *** **   PROGRAM STARTED ON                                
 hpc42
 **    ****   ******    PROGRAM STARTED BY                                  
root
 ***** **    ** ** **   PROGRAM PROCESS ID                                
877565

  **** **** ******  **  PROGRAM ENDED AT                 2021-11-03 
10:14:13.855
 ***** ** ***  *** **   PROGRAM RAN ON                                    
 hpc42
 **    ****   ******    PROGRAM RAN BY                                      
root
 ***** **    ** ** **   PROGRAM PROCESS ID                                
877565

The whole process takes exactly 9 mins in my 64 core ARM64+NVIDIA A100 
machine, The bench command is as following:
mpirun --allow-run-as-root -np 64 -x OMP_NUM_THREADS=1 cp2k.psmp 
benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log

When I switch to the newest CP2K8.2,  The benchmark result shows that 38% 
slower compared to the previous result. It takes 13.6 mins!
[root hpc42 cp2k-8.2]# time -p mpirun --allow-run-as-root -np 64 -x 
OMP_NUM_THREADS=1 cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log
real 819.39
user 45364.02
sys 2102.99

Can anyone tell me what was going on and how to acclerate H2O-256.inp?

PS: CP2K7.1 uses elpa2019(GPU enabled) and CP2K8.2 didn't use elpa because 
of an compile error.

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