Re: [AMBER] "Bad inpcrd file!" when running pmemd.MPI but not pmemd

From: Daniel Roe <>
Date: Mon, 3 Feb 2020 08:15:30 -0500


Have all patches been applied? How was Amber configured? What
compiler/MPI library are you using? We'll need at least this
information so we can start trying to reproduce this behavior,



On Sun, Feb 2, 2020 at 12:09 PM Johannes Blaschke <> wrote:
> Hi,
> 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!
> ```
> Is there something I am missing here? Does the restart file need to be
> converted before being used by `pmemd.MPI`? Following the backtrace does
> not reveal anything unique to MPI, but I don't understand amber's build
> system well enough to appreciate the differences between `pmemd` and
> `pmemd.MPI`.
> Cheers,
> Johannes
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Received on Mon Feb 03 2020 - 05:30:03 PST
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