AMBER: Problem encountered during thermodynamic integration

From: ming hui <>
Date: Sat, 15 Sep 2007 16:18:59 +0800

Dear all,

I am currently trying to perform a thermodynamic integration at clambda
intervals of 0.01, with the simulation of at each clambda value continued
from that of the previous value. however about halfway into the
'disappearing' of the vdw forces (with klambda=6), I encountered the error:

lib-4190 : UNRECOVERABLE library error
  A numeric input field contains an invalid character.

Encountered during a sequential formatted READ from unit 9
Fortran unit 9 is connected to a sequential formatted text file:
 Current format: 9028 FORMAT(6f12.7)

>From the output file, the process seemed to stall at "getting new box info
from bottom if inpcrd".

I'm not sure why this happens, since all my input files are generated from
the same script. I tried skipping this value of clambda for which this
happens but after a couple more simulations the error will occur again.
Would this be an AMBER problem or a processor problem?

Thank you


Ming Hui

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Received on Sun Sep 16 2007 - 06:07:49 PDT
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