Re: [ESPResSo] Bond Broken & NPT Simulations

[Olaf Lenz]

Hi!

Salvador Herrera Velarde wrote:
> I ran my first simulations with skin = 0.4 and different number of 
> processors [4,8,16], however,
> due to the size of the system and the charges the simulation was very 
> slow.  So, I tried to increase
> the number of processors to 32,64 but always I got the same message 
> (Bond broken....) and the system crashes even during the thermalization 
> (NVT + capped forces and No Electrostatics).

This is indeed the same as Jacob had, and the answer is the same as Axel 
gave in
http://fias.uni-frankfurt.de/pipermail/espresso/2009-November/000484.html


> In my case the maximal range of interaction comes from the electrostatic 
> interactions, and the cutoff radio is automatically optimized by 
> ESPResSo using the command:
> inter coulomb $bjerrum p3m tune accuracy $acc r_cut 0 mesh 0 cao 0

You stated above that there was no electrostatics during thermalization, 
and it already happens there. Anyway: why do you think the rcut of the 
electrostatics is the largest? Usually, rcut in that case is not very 
big, as it is only the rcut of the short-ranged-part of the P3M 
algorithm. So I would guess that it still helps to increase the size of 
rcut of the harmonic potential.

Olaf