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From: | Marcello Sega |
Subject: | [ESPResSo-devel] [bug #33377] improper behavior of harmonic bond force |
Date: | Mon, 23 May 2011 09:06:46 +0000 |
User-agent: | Mozilla/5.0 (Macintosh; U; Intel Mac OS X 10_6_7; en-us) AppleWebKit/533.21.1 (KHTML, like Gecko) Version/5.0.5 Safari/533.21.1 |
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: _______________________________________________________ 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? _______________________________________________________ Reply to this item at: <http://savannah.nongnu.org/bugs/?33377> _______________________________________________ Message sent via/by Savannah http://savannah.nongnu.org/
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