Re: [AMBER] Problem in Restarting production run

From: David A Case <>
Date: Thu, 12 May 2016 06:57:29 -0400

On Thu, May 12, 2016, ATUL KUMAR wrote:
> ERROR: I could not understand line 53937
> -0.2190498 -0.3801701 -0.2146155 0.2120442 -0.0483578 -0.1870282

The line number reported is often unrelated to the actual problem. Search
your file for '*' characters, which indicate an overflow. If you find any of
these, you will have to rerun the last part of the simulation. I recommend
using ntxo=2 and ioutfm=1 to get binary restart and trajectory files, which
cannot overflow. (These settings are now the default in Amber16.)


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Received on Thu May 12 2016 - 04:00:04 PDT
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