[gmx-users] lincs warning

XAvier Periole x.periole at rug.nl
Wed Jun 3 09:57:18 CEST 2009

On Jun 3, 2009, at 9:51 AM, Mark Abraham wrote:

> XAvier Periole wrote:
>> Dears,
>> I am experiencing some problems running a few proteins in water  
>> (GROMOS43a1/SPC)
>> with gmx-4.0.4 using 32 CPUs.
>> After some ns lincs warnings appear and eventually the simulation  
>> crashes dues
>> to too many lincs warnings.
>> When restarting the simulation feeding "-cpi md.cpt" to mdrun the  
>> simulation restarts
>> fine and no lincs warning are reported on the same portion of the  
>> simulation. The
>> simulation runs again for some ns and the same happens: new lincs  
>> warning appear
>> and eventually the simulation crashes again.
>> Any explanation for this? Any solution?
> Check out 4.0.5 release notes? Check out 4.0.5?
Yes. Nothing that seem to matter to these lincs warnings!
> Mark
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