Re: [AMBER] error 12-6-4 LJ with the last update (November 2017)

From: David A Case <>
Date: Thu, 11 Jan 2018 07:52:39 -0500

On Thu, Jan 11, 2018, Davide Sala wrote:
> I have updated Amber17 with the last patch but now I encounter the
> following bug
> :"CUDA (GPU): Implementation does not support 12-6-4 LJ potential.
> The topology contains 12-6-4 coefficients and must be changed."

Basically pmemd.cuda only supports 12-6-4 interactions when ntb > 0. Before
update.10, the program would fail to exit properly when 12-6-4 interactions
were present and ntb=0.


1. I'm not sure this is the cause of your error: if you indeed have ntb>0,
then we'll need more details about what other options you have selected in
your input code.

2. cc-ing do Dave Cerutti: Dave: the error message above is not specific
enough. All the other messages in update.10 indicate exactly what what the
incompatibilty is, but this one recycles the old, non-specific error message.
Can you fix this (just in git master, I think)?


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Received on Thu Jan 11 2018 - 05:00:06 PST
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