This is probably better addressed to bob, but I think may have general
insterets.
Although the first step energies of sander and pmemd agree to the last
digit, after a while (within 10ps) the energies of the two may start to
show difference withi a notable change in the energies by pmemd. The
pmemd energies stabilize at a new level which is not too different from
the one by sander, but nevertheless noticeable (about the level of
fluctuation). Has anybody else noticed it?
Secondly, for some reason, I keep getting "FLUSH--FAILED:: Resource
temporarily unavailable" from sander on Xeon/mpich/ifc/static
combination.
yong
Received on Wed Apr 05 2006 - 23:50:07 PDT
