Re: [AMBER] mpi error in Amber16

From: Hirdesh Kumar <hirdesh.iitd.gmail.com>
Date: Mon, 30 Jan 2017 16:56:11 -0600

Hi Dac,

The job did not start at all. Interestingly, same job with same files ran
on different server. ( no warning, no error, normal output)

Further, when I changed pmemd.MPI to sander.MPI. the job started running on
my system.

What I know that pmemd.MPI works because minimization 1 (min1) was fine
and later heating etc were fine too.

Best,
Hirdesh

*‚Äč*

On Mon, Jan 30, 2017 at 4:52 PM, case <david.case.rutgers.edu> wrote:

> On Mon, Jan 30, 2017, Hirdesh Kumar wrote:
>
> > I recently installed Amber16 on my system. I am trying to perform
> all-atom
> > MD simulation of my system (protein-ligand).
> >
> > *Primary job terminated normally, but 1 process returneda non-zero exit
> > code.. Per user-direction, the job has been
> > aborted.
>
> Have you looked a the min2.out file to see if there is an error message
> there?
> Does it look like the job completed? Did you get a min2.rst file?
>
> ....dac
>
>
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Received on Mon Jan 30 2017 - 15:00:03 PST
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