Dear Henk,

the quick way to sort out this is to reduce the number of MPI processes. I will reduce it to 8.
usually the ouput will suggest you a value for densvar that may help. 

Regards,
Alin

 		
Without Questions there are no Answers!
________________________________________
Dr. Alin Marin ELENA MInstP
Daresbury Laboratory, STFC
Sci-Tech, Keckwick Lane 
Daresbury, Warrington, Cheshire 
UK, WA4 4AD
https://www.scd.stfc.ac.uk/Pages/Alin-Elena.aspx
+44 (0) 1925 60 3080 
________________________________________
________________________________________
From: DL_POLY Mailing List <[log in to unmask]> on behalf of Henk Huinink <[log in to unmask]>
Sent: 08 February 2019 10:15
To: [log in to unmask]
Subject: [DLPOLY] Version 4.09 -> particle distribution over the nodes / nanoparticle simulations

Dear all,

I am starting calculations to study nanoparticle-water vapor interactions. In the Classic version I was able to run first the nanoparticle in order to equilibrate it and than add water molecules. My first trials with version 4 (4.09) on nanoparticles in vacuum are not successful.
At the start I get already warnings:

From the OUTPUT (after the starting configuration has been made):
 *** warning - DD with 4 idle nodes, (out of 16) mapped on vacuum !!! ***

The "slurm" file reports a segmentation fault and also before that fault warnings:

    *** warning - node 13 mapped on vacuum (no particles) !!! ***
    *** warning - node 14 mapped on vacuum (no particles) !!! ***
    *** warning - node 15 mapped on vacuum (no particles) !!! ***
    *** warning - node 12 mapped on vacuum (no particles) !!! ***

   --------------------------------------------------------------------------
    mpirun noticed that process rank 3 with PID 39581 on node r14n30 exited on signal 11 (Segmentation fault).
   --------------------------------------------------------------------------

I guess the problem is that the atoms are not nicely distributed over the nodes as it is indeed for the moment a nanoparticle in vacuum. What tricks does version 4 have to circumvent this problem? I have seen the "densvar" option in the manual, but do not understand how this variable can be used.


Regards,

Henk Huinink

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