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?
Mark
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