AIMD with CP2K (estimation of CPU time)

Rasoul nasir... at
Mon Feb 11 13:25:10 UTC 2013

Dear All,

I'm trying to estimate required time for doing of ab initio MD simulation 
using CP2K since I need this info for making an application of 
supercomputer time (HECToR).

My interest system are about 10,000 atoms (hydrocarbon molecules) and 
detail info for HECToR machine is as following:
1. HECToR is a connection of 2816 nodes.
2. Each node has 32 cores and 32 GBytes of RAM, which it is shared by the 
32 cores.
3. Each core is of type AMD Opteron 2.3GHz *Interlagos* (The latest AMD 
Opteron family).
4. So total cores are: 32 cores per node * 2816 nodes = 90112 cores.
5. And total distributed RAM memory is: 32 GBytes per node * 2816 nodes = 
90122 GBytes distributed RAM Memory. 
6. The speed connection between nodes has an MPI point-to-point bandwidth 
of 5 GB/s or more (the best available on the market).
I just wanted to know how long CPU time would be necessary for performing 
ab initio MD simulations (with PM6 and DFT), approximately.
Will it change significantly, if I can use FMO-MD technique?

Time of simulation is considered to be about 100 ps.

I would be appreciated if anybody help me for this estimation.
Best wishes
Rasoul Nasiri, Ph.D
Post-Doc Research Fellow
Sir Harry Ricardo Laboratories
School of Computing, Engineering and Mathematics
University of Brighton
Cockcroft Building, room C214, Lewes Road
Tel: +44(0)1273 642330
e-mail : R.Na... at
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