Hello everyone:
The pppm solver was chose to compute the Coul interaction. But the program was interminated with the error :ERROR: Out of range atoms - cannot compute PPPM.Can anyone give me some suggestions? Thanks!
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Hello everyone: The pppm solver was chose to compute the Coul
interaction. But the program was interminated with the error :ERROR:
Out of range atoms - cannot compute PPPM.Can anyone give me some
suggestions? Thanks!
please read the documentation and particularly have a look at
the frequently asked questions segment.
this error happens, when your configuration is of high potential
energy and thus forces get too large. or if your time step is too
large or something else is messed up.
you have to check your configuration.
cheers,
axel.