[QE-users] QE Parallelization for Phonon Dispersion calculations

[Kiran Yadav]

Dear QE users,

I have been trying to calculate Phonon dispersion with 6*6*6 nq grid. It
generates dyn0+20 other dynamical matrices, but the time taken by each
dynamical matrix file is different for completion. I ran these phonon
dispersion calculations using parallelization, but couldn't optimize
correctly.

Can anyone suggest me how to optimize between number of processors, no of
images, run time and other parameters ?

I tried parallelization on 256 processors (#PBS -l select=16:ncpus=16) for
10hrs using the following parallelization command

time -p mpirun -np $PBS_NTASKS ph.x -ni 4 -nk 4 -nt 4 -nd 16 -input  ph.in
> ph.out

After 10hrs I got dynamical matrices files upto dyn15 only. Then I
restarted the calculations for next 8 hrs but still I didn't get dyn20 file.

Kindly help on the issue, so that I can reduce my run time.

Thanks & Regards,
Kiran Yadav
Research Scholar
Electronic Materials Laboratory (TX-200G)
Dept. of Materials Science & Engineering
Indian Institute of Technology, Delhi
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