Re: [AMBER] Error - PMEMD.MPI cannot understand line in rst file

From: Daniel Roe <>
Date: Mon, 28 Oct 2013 07:57:39 -0600


Can you send me off-list the topology and restart in question so I can
reproduce and debug the issue you are seeing?

On Mon, Oct 28, 2013 at 5:34 AM,
<> wrote:
> ERROR: I could not understand line 17704
> -62.9931150-161.5625896 250.5521926

Note that your coordinates appear to be getting pretty large here -
it's possible that one of them may have overflowed (max size of any
given coord in an ASCII restart is 12 total characters). Do you have
an unusually large system or are you running a periodic system with
iwrap off (i.e. == 0)? For such systems I recommend you use the NetCDF
restart format (ntxo=2) since it has full double precision.


Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Mon Oct 28 2013 - 07:00:03 PDT
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