Running ddscat with MPI

Summary:

Convergence problems whatever the algorithm is.

Running ddscat with MPI

stefany02 24 Sep 2017 16:25

Hi,

I am a new user of ddscat.

I try to calculate scattering and absorption efficiencies of metal nanoparticles of arbitrary shapes and sizes.

I did a serial calculation with a sphere easily. but when I try a parallel calculation with MPI, I find very high values.

It is the same for all the algorithms
ZBCG2 IT= 1 f.err= NaN
…
cgcommon ckpt 20
iter= 8 frac.err= NaN
…
GPBICG IT= 10 f.err= 6.167E+00

…

…
sqrt(rnorm/bnorm)= 3 174106950333229.
sqrt(rnorm/bnorm)= 4 NaN

Other codes using MPI have been successfully implemented in our system, and the job submission procedures are correctly implemented.
The administrator followed all the instructions in the USer Guide. Did we miss an important information?

Regards

draine (guest) 24 Sep 2017 17:25

What version of DDSCAT are you running? The output files such as wxxxryyykzzz.sca
will begin with a line like
DDSCAT —- DDSCAT 7.3.2 [17.01.25]
which will tell you the vintage of your software. Early versions of DDSCAT did have bugs in the MPI implementation, but the current release was thought to handle MPI correctly.

stefany02 27 Sep 2017 02:01

I am using the following version (copied from the wxxxryyykzzz.sca files)

DDSCAT —- DDSCAT 7.3.2 [17.01.25]

Running ddscat with MPI

stefany02 06 Nov 2017 02:45

Dear ddscat users,
one month ago, I posted a worry about convergence problems I encountered with ddscat/MPI
Does somebody have an idea with what went wrong?
I copy the message below.
Regards,
Stefany

previous message:
I did a serial calculation with a sphere easily. but when I try a parallel calculation with MPI, I find very high values.

It is the same for all the algorithms
ZBCG2 IT= 1 f.err= NaN
…
cgcommon ckpt 20
iter= 8 frac.err= NaN
…
GPBICG IT= 10 f.err= 6.167E+00

…

…
sqrt(rnorm/bnorm)= 3 174106950333229.
sqrt(rnorm/bnorm)= 4 NaN

Other codes using MPI have been successfully implemented in our system, and the job submission procedures are correctly implemented.
The administrator followed all the instructions in the USer Guide. Did we miss an important information?

hirak (guest) 07 Nov 2017 07:31

Dear Stephany02,
I have implemented MPI in our workstation and it is working fully. I think your problem is originating from threading the makefile properly. If you want I can send you my makefile for test.
Hirak

stefany02 08 Nov 2017 02:23

Dear Hirak,

thanks for your reply.
Yes, it will be great to provide me with your sample makefile.
regards,
Stefany

hirak 08 Nov 2017 11:58

please sendme your e mail

stefany02 08 Nov 2017 21:25

Dear Hirak,

I have sent you a private message in your wikidot mailbox.
Regards,
Stefany

hirak 09 Nov 2017 10:14

please follow up your e-mail.

Re: Running ddscat with MPI

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NaN

Alox10 03 Sep 2023 18:56

Hello, I have recently used DDSCAT (I only know the basics). My problem is that when I input a file at a certain point, the iterations become very large until I only get NaN as output. I have introduced a file that is a sphere with holes. I am not aware of the DDSCAT version used because it's on a server. In the ddscat.par file, I have tried to modify the MXITER and TOL parameters, but without any success.

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