Re: [AMBER] GPU run fails

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 12 Nov 2015 12:02:31 -0500

On Thu, Nov 12, 2015 at 11:47 AM, Fabian gmail <fabian.glaser.gmail.com>
wrote:

> Hi,
>
> I got a weird error when running GPU jobs:
>
> 1) From the output
>
>
> |---------------- GPU PEER TO PEER INFO -----------------
> |
> | Peer to Peer support: ENABLED
> |
> |--------------------------------------------------------
>
> | ERROR: I could not understand line 49846
> 199.3676234-169.4028942 339.9971292
>

This is the wrong line. I have to figure out where the problem is for this
check.

Look for ***s in your inpcrd file. I suspect that a coordinate has gotten
too big (or small) to fit in a %12.7F field. So you either need to set
iwrap=1 or ntxo=2 to wrap coordinates or write NetCDF restarts.

HTH,
Jason

-- 
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Nov 12 2015 - 09:30:03 PST
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