On Wed, Jan 23, 2013, Shashidhar Rao wrote:
> I have encountered the following error (the last few lines of the output
> file have been included below) when running minimization using pmemd.MPI on
> an 8-processor node.
> Error: ifbox=2 in prmtop but angles are not correct
> Input errors occurred. Terminating execution.
You are using a periodic prmtop (with a bounding box), but trying to to a
nonperiodic calculation (with ntb=0). This won't work. Admittedly, the error
message is a little obscure. But you need to make a non-periodic prmtop if
you want to run generalized Born simulations.
I'm not sure why a single-cpu calculation worked. Are you sure you were using
pmemd (not sander) and the identical input and prmtop file?
...dac
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Received on Wed Jan 23 2013 - 15:00:03 PST
