[gmx-users] lincs warning

XAvier Periole x.periole at rug.nl
Wed Jun 3 09:42:08 CEST 2009


I am experiencing some problems running a few proteins in water  
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?


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