[CP2K-user] Cores used in geometric optimisation of Benzene

Stuti Vora voras... at gmail.com
Thu Jun 27 09:46:25 UTC 2019


 I am trying to run a geometry optimisation of Benzene, but the process is 
taking too long. It took 2 hours before it was terminated because of low 
number of SCF Cycles. While I corrected that, I need to know how to speed 
up the process.
 I have a 40 core Linux system, how do I find out how many cores are being 
used in the process and how to increase that number if possible.

 I have attached my input file, and I use the below command to run
 cp2k.popt -i inputfile.inp -o outputfile.out

 Thanks
 Stuti
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