Re: [AMBER] Unit 5 Error on OPEN:mdin on clustuer with pmemd.cuda

From: David A Case <>
Date: Sun, 24 Jun 2018 14:54:01 -0400

On Sun, Jun 24, 2018, Meng Wu wrote:
> I am trying to install the Amber16 software on our cluster under
> the guidance of amber16 manual, everything seems OK in the install
> process until I submitted job script and got 'Unit 5 Error on
> OPEN:mdin, STOP PMEMD Terminated Abnormally! ' Here is my job script:
> $AMBERHOME/bin/pmemd.cuda -O -i -o 07_Prod.out -p
> start20.prmtop -c 05_Back.rst -r 07_Prod.rst -x -ref
> 05_Back.rst

This error probably means the the "" file is missing or
unreadable. Check that first. You might also try a short CPU run to
see if you can isolate the problem. Try a CPU run with pmemd on the
login node (will probably be fine, since you say that sander works

If the file is visible on the login node but not on compute nodes, you
will probably need to talk to an administrator or someone who knows
details about how your cluster is set up.

...good luck....dac

AMBER mailing list
Received on Sun Jun 24 2018 - 12:00:03 PDT
Custom Search