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 Fri Jan 27 2017 - 13:00:05 PST
