[ESPResSo-devel] [bug #33377] improper behavior of harmonic bond force

[Marcello Sega]

URL:
  <http://savannah.nongnu.org/bugs/?33377>

                 Summary: improper behavior of harmonic bond force
                 Project: ESPResSo
            Submitted by: sega
            Submitted on: Mon 23 May 2011 09:06:46 AM GMT
                Category: Simulation core
                Severity: 2 - Minor
                  Status: None
             Assigned to: None
             Open/Closed: Open
         Discussion Lock: Any
                 Release: 

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Details:

When the distance between two particles is exactly zero (this might frequently
happen at setup, i.e. for a phantom chain) the force is undefined and leads to
NaNs. 

testcase: 

setmd box_l 10 10 10
setmd time_step 0.001
setmd skin 0.0
inter  0 harmonic 10 0.0
thermostat langevin 1. 1.
part 0 pos 0 0 0
part 1 pos 0 0 0
part 1 bond 0 0
integrate 1
puts "[part 0 print pos ]"
puts "[part 1 print pos ]"

could it be that other bonded interactions are affected? 




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