AIMD with CP2K (estimation of CPU time)
nasir... at gmail.com
Mon Feb 11 13:25:10 UTC 2013
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
3. Each core is of type AMD Opteron 2.3GHz *Interlagos* (The latest AMD
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.
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
Brighton BN2 4GJ, UNITED KINGDOM
Tel: +44(0)1273 642330
e-mail : R.Na... at brighton.ac.uk
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