On Mon, Sep 11, 2017, Chayya Bhargac wrote:
>
>
> I am trying to run a NVT simulation on AMBER.
> When I try running the simulation with sander,
> it doesn't run and I get an error (shown below).
>
> But when, I run the same using pmemd, it runs to
> completion. What could be the reason for this?
Odd. Are these parallel runs?
I'll repeat the usual debugging strategy: the sander run fails on steps 4 and
5. So, you need to run a short simulation (say nstlim=100), and set ntpr=1,
in order to get any information on what is going on. Do the same thing for
pmemd. See if the intial step is the same; see when the two runs diverge
from each other.
....dac
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Received on Tue Sep 12 2017 - 04:30:04 PDT
