Re: [Pw_forum] Serial vs. parallel runs of berry.in test case

Thank you very much for fixing this, Prof. Giannozzi ! Best Regards, Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Serial vs. parallel runs of berry.in test case

It should be fixed now in the svn version. It was an interesting bug, (marginally) affecting also XDM in the same case (nonuniform distribution of real-space FFT grids). Thank you for reporting it Paolo On Tue, Aug 18, 2015 at 9:10 PM, Mostafa Youssef wrote: > Thank you,

Re: [Pw_forum] Serial vs. parallel runs of berry.in test case

Thank you, Prof. Giannozzi. I tested one more time and found out that by removing tqr=.true. it works on 8 processors even with an FFT grid of 36x36x36. With tqr=.true. , the FFT grid has to be multiples of 8. Best Regards, Mostafa Youssef MIT

Re: [Pw_forum] Serial vs. parallel runs of berry.in test case

Actually it seems related to nonuniform division of the FFT grid across processors: with 8 processors it works for fft grid=32x32x32, not for 36x36x36. Definitely a bug Paolo On Tue, Aug 18, 2015 at 9:15 AM, Paolo Giannozzi wrote: > It is related to the real-space

Re: [Pw_forum] Serial vs. parallel runs of berry.in test case

It is related to the real-space treatment of augmentation charge (option tqr=.true.). It works with 2 and 4 processors but not on 8. It is a rather extreme case (8 processors for a rather small system) but this shouldn't happen. Paolo On Tue, Aug 18, 2015 at 7:29 AM, Mostafa Youssef

[Pw_forum] Serial vs. parallel runs of berry.in test case

Dear all, I tried to run the standard tests of PWscf both in series and in parallel. In series all is fine. In parallel, I found the case of berry.in to be problematic as I got an error: Error in routine addusdens_r (1): WRONG CHARGE expected 44.00, found 44.404701: ions may be