Re: [AMBER] amber installation test failure

From: Hirdesh Kumar <hirdesh.iitd.gmail.com>
Date: Mon, 30 Jan 2017 10:06:38 -0600

Thanks David,

Cheers,
Hirdesh

*‚Äč*

On Fri, Jan 27, 2017 at 2:52 PM, David Case <david.case.rutgers.edu> wrote:

> On Fri, Jan 27, 2017, Hirdesh Kumar wrote:
>
> > I am trying to install amber16 on my new workstation (Intel(R) Xeon(R)
> CPU
> > E5-2640 v4 . 2.40GHz). It has ubuntu16.04 LTS OS.
> >
> > After installing Amber in parallel, I got no Failure with
> > export DO_PARALLEL="mpirun -np 2"
> >
> >
> > but when i tested with
> > export DO_PARALLEL="mpirun -np 8"
> >
> > I got following failure msg:
> >
> > possible FAILURE: check mdout.emil.0.5.dif
> > /home/hirdesh/amber16/test/emil/emil_sander_tip3p
> > 101a102,105
> > > ***** Processor 0
> > > ***** System must be very inhomogeneous.
> > > ***** Readjusting recip sizes.
> > > In this slab, Atoms found: 310 Allocated: 309
> > ---------------------------------------
> > possible FAILURE: check mdout.emil.0.9.dif
> > /home/hirdesh/amber16/test/emil/emil_sander_tip3p
> > 122a123,126
> > > ***** Processor 0
> > > ***** System must be very inhomogeneous.
> > > ***** Readjusting recip sizes.
> > > In this slab, Atoms found: 310 Allocated: 309
> > ---------------------------------------
>
> If that is the only error, you can almost certainly ignore it. The "emil"
> option is only rarely used.
>
> >
> > Do I need to worry about it or should I proceed to cuda installation ?
>
> You can proceed, but I'd recommend becoming somewhat familiar with Amber on
> CPU's before proceeding to GPUs. But the order in which you do things is
> up
> to you.
>
> ....dac
>
>
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Received on Mon Jan 30 2017 - 08:30:02 PST
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