Siesta

how we can check that transiesta calculations are running in parallel

Asked by Rameshwar Lal Kumawat

Hi,
Actually, I'm using Siesta 4.0 for trasiesta calculation in parallel version. My calculation has 220 atoms (left-right electrode and scattering region), kindly tell me how I can check that transiesta is running in parallel?

Thanks

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Nick Papior (nickpapior) said : 		#1

If transiesta has been compiled with MPI then you are running transiesta in parallel.
Simply check that the header of the output contains:

PARALLEL version

And that is it.

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Rameshwar Lal Kumawat (c2m) said : 		#2

Yes, it's showing

Siesta Version: siesta-4.0--530
Architecture : intel_mpi
Compiler flags: mpiifort -O2 -assume byterecl -g -traceback
PP flags : -DMPI -DTRANSIESTA -DTRANSIESTA
PARALLEL version
TRANSIESTA support

* Running on 8 nodes in parallel

right now its running Transiesta calculation and it has been completed 63 (transiesta) steps in 10 days. How much time should it take approx? when I have the total number of atoms 220. Please help in this regard?

plz see the last generated output snapshot...

ts-charge: 6.660 113.280 6.706 506.595 6.652 113.367 753.261
transiesta: 63 -30778.7457 -30762.3204 -30762.3736 1.52524 -5.7213

Thanks

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Nick Papior (nickpapior) said : 		#3

You are asking a system dependent question.

Transiesta is not as fast as siesta.

If it has runned 63 steps and still has dDmax = 1.52... then you should probably play with the mixing coefficients.

Can you help with this problem?

Provide an answer of your own, or ask Rameshwar Lal Kumawat for more information if necessary.

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