Could someone provide an explanation as to why I'm seeing
such a dramatic slowdown in my calculations between these two runs?
... The first run took about 48 hours, while
the second has only gone through about 50 ps in the same time.
The 2nd should run faster because the temp restraints
in the 1st would slow stuff down, also the constant
pressure.
Is there a problem with the input parameters or is it something else?
It looks like you might have cold-started the 2nd run by irest=0?
Check initial energy/temp.. if so, maybe shake is working too
hard. To test this, you could do a 5-step run & look at the
percentages of cpu at the end of mdout.
Also, can you check cpu usage to see if all the cpu's are actually
working on your job?
Bill Ross
Received on Wed Mar 14 2001 - 13:34:10 PST
