On Sun, Feb 02, 2020, Johannes Blaschke wrote:
>
>I'm new to amber, so this might be a naive question. I could not find any
>info on this problem in any documentation, however.
>
>I am trying to restart a simulation (using AMBER18). The restart file is
>`GaMD_Parkin-eqNPT4.rst`. When I restart using `pmemd`, everything works
>fine. When I restart (off the same file) using `pmemd.MPI`, I get:
>```
>| ERROR: Could not read second line of GaMD_Parkin-eqNPT4.rst
>| Bad inpcrd file!
>```
Exactly how are you starting the pmemd.MPI run? There is not supposed
to be any difference between the two, which is why I am looking for
other things that might be wrong.
Also, which is the result of typing 'file GaMD_Parkin-eqNPT4.rst'?
Finally, are these indeed gamd runs? There might be something specific
to that option, but I don't have any experience there.
....dac
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Received on Mon Feb 03 2020 - 05:30:03 PST
