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

From: Johannes Blaschke <jpblaschke.lbl.gov>
Date: Sun, 2 Feb 2020 09:09:13 -0800


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

AMBER mailing list
Received on Sun Feb 02 2020 - 09:30:01 PST
Custom Search