Re: [AMBER] Different outputs of external electric field

From: David A Case <>
Date: Thu, 10 May 2018 07:17:56 -0400

On Thu, May 10, 2018, Meng Wu wrote:

> Thanks for your reply! I have applied update.12(and all other updates
> in Amber16) and I get this message: ‘update_amber only updates the
> raw source code! You must recompile if you want any changes to take
> effect!’ Does it mean I need to recompile my Amber using ‘./configure
> gnu’ or anything else?

Yes: you do need to recompile, and re-running configure is generally
needed. In your case, I'd suggest first running configure with the
-cuda flag, and running a short test to see if you are getting odd
electric field results using pmemd.cuda. Then you could re-run
configure with both the -mpi and -cuda flags, and test the resulting
pmemd.cuda.MPI. (Testing the serial GPU version first might help in
debugging errors if they still exist--I'm just hoping that applying
update.12 will solve your problem, but it may not.)


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Received on Thu May 10 2018 - 04:30:02 PDT
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