EasySpin forum

Posted: **Tue Jul 09, 2019 3:20 am**

Hi,
I have read ORCA calculation results of EPR/NMR by using easyspin and tried to turn on parallel computing to simulate EPR spectra in matlab. Among them, the refer of parallel computing is in viewtopic.php?f=3&t=362&p=1172&hilit=Parallel#p1172

Unfortunately, the following warnings and errors appear in matlab2017b:

>> EPR
Error using validatespinsys
An Undefined Function error was raised on the worker process of 'mtimes'. This may be because the file containing 'mtimes' cannot be accessed on these worker processes. Use addAttachedFiles(pool, files) to specify the required
Want a file. See the documentation for 'parallel.Pool/addAttachedFiles' for more details.

Error in pepper

Error in pepper

Error in EPR (line 4)
Parfor i=1:4

the reason:
The function 'mtimes' corresponding to the input parameter of type 'struct' is not defined.

What could be the cause of this error? Here is my input code, before this I have been sure that the path is set correctly. The file "exp3778_3sol_g.prop" is the binary input file.

Code: Select all

Sys.lwpp = 1 ;          
Exp.mwFreq = 9.375377 ;      
Exp.Range = [110 400];
parfor i=1:4
  Sys = struct('g', orca2easyspin('exp3778_3sol_g.prop'));
  s(i,:) = pepper(Sys,Exp);
end

Thank you in advance!

Posted: **Wed Aug 07, 2019 10:38 pm**

I am having trouble reproducing this. The following works without problems for me (Windows, Matlab R2019a, ES 5.2.25; 2 workers):

Code: Select all

clear
Exp.mwFreq = 9.375377;
Exp.Range = [110 400];
parfor i=1:4
  Sys = struct('g',[2.01 2.02 2.03]);
  Sys.lwpp = 1;
  s(i,:) = pepper(Sys,Exp);
end

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Parallel simulation of EPR spectra based on ORCA calculation

Parallel simulation of EPR spectra based on ORCA calculation

Re: Parallel simulation of EPR spectra based on ORCA calcula