[CP2K-user] Running Cp2k in parallel using thread in a PC

Nikhil Maroli scin... at gmail.com
Fri Sep 20 13:09:06 UTC 2019

Dear all,

I have installed all the versions of CP2K in my workstation with 2 x 12 
core processor, total thread=48

I wanted to run cp2k in parallel using 42 threads, can anyone share the 
commands that i can use.

I have tried 

mpirun -n 42 cp2k.pop -i inp.inp -o -out.out

After this command there is a rise in memory to 100 % and the whole system 
freezes. (i have 128GB ram).

Any suggestion will be greatly appreciated,
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