Semiempirical (SE) MD vs BLYP simulation cost

bharat bharats... at
Thu May 1 15:33:36 UTC 2014

Dear experts,

I am doing semiempirical MD simulation using CP2K. Normally SE calculations 
are very fast compared to DFT calculations. But in CP2K, SE MD simulation 
is only FOUR times faster than BLYP. According the TIMING printed in output 
file, SE spends 78% of total time in "cp_dbcsr_multiply_d" subroutines, but 
BLYP only spends 24% of total time there. In the particular calculation, 
numbers of calls are of course different (29655 (SE) vs 17081 (BLYP)). 
cp_dbcsr_multiply_d is a part of linear scaling iterative algorithm.
Please find the attached file for cost comparison for typical calculation 
for both methods.

My question is: is there any way to improve the computational cost for SE 

Any suggestions and comments are welcome.

Thank you.

Bharat Sharma
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Computational Cost.docx
Type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
Size: 105005 bytes
Desc: not available
URL: <>

More information about the CP2K-user mailing list