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
/ 80641650166112083776856133600937063296100000000000000.000000 = 1.000 => 6
walker(s)
The longest selection score string ive been able to find pre crash has been
185 characters.
Thanks so much for your help
Cheers
Hugo
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Received on Wed Feb 28 2018 - 20:30:03 PST
