On Wed, Jun 30, 2010, Le, Shu-Yun (NIH/NCI) [E] wrote:
>
> When I restart to run MD (pmemd) after 48 NS MD simulation using the
> restart file made at the step 48 NS from the previous cycle I got an
> error like below and job was immediately stop.
>
> vlimit exceeded for step 427; vmax = 63.7283
> vlimit exceeded for step 428; vmax = 20.4282
Were there no other messages (e.g. SHAKE error?) It is unusual for a job
to "immediately stop" just because of vlimit messages.
It can be hard to track down these problems. You will probably need to
run a 500 step MD run (starting from the 48 ns point), setting ntpr=1 and
maybe ntwx to 1 as well, then see if you can find out what is going on
right as the problem occurs.
....dac
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Received on Thu Jul 01 2010 - 05:30:03 PDT
