<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>Hi all<br><br> I am trying to simulate a system of 3168 atoms in vacuum in PBC box (-d=0.9 nm). Since there are no solvent molecules, i am unable to neutralise the system using addition of ions (Hence system has +3 charge). As soon as i start the MD run after putting the whole system in box, there is imbalanced force of 80% due to which right in the beginning, dynamic load balancing is turned on. But even after this, there is ~22% loss of performance and after certain steps MD crashes saying :-<br><br>"Fatal error: The Y-size of the box (4.618413) times the triclinic skew factor (0.866051) is smaller than the number of DD cells (2) times the smallest allowed cell size(2.000000)"<br><br>Can anyone explain the origin of this error and how to deal
with it ?<br><br>Regards,<br>Nikhil<br></div></div><br>
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