[AMBER] ABMD write error to MDOUT

From: Hugo Macdermott-Opeskin <hugomacdermott.gmail.com>
Date: Thu, 1 Mar 2018 15:28:49 +1100

Hey All
I am running a series of ABMD simulations using the Multiple Walkers and
Well tempered flavours and have experienced a difficult to diagnose bug. I
get a formatting error on an attempt to write to the master MDOUT file in a
series of Multiple walkers "replicas". I think this stems from the nfe_abmd
module writing very long selection score strings to the MDOUT file and
overflowing a possible character limit per MDOUT line, or messing with he
fixed format in some other way.
with this in mind is there a character limit for writing to a single mdout
line ?

NFE : selection score for walker 6 is
/ 80641650166112083776856133600937063296100000000000000.000000 = 1.000 => 6

The longest selection score string ive been able to find pre crash has been
185 characters.

Thanks so much for your help


AMBER mailing list
Received on Wed Feb 28 2018 - 20:30:03 PST
Custom Search