Re: [AMBER] about amoeba

From: Jason Swails <>
Date: Tue, 30 Sep 2014 07:28:23 -0400

On Tue, Sep 30, 2014 at 4:04 AM, m13654940810 <> wrote:

> Hello,
> I run simulation with amoeba force field using pmemd.amoeba.MPI,and there
> is a error "Too many diple_dipole interactions for allocated".

​It looks like pmemd.cuda underestimated the number of dipole-dipole
interactions that it would need to store. I haven't seen this happen
before. What I can suggest right now is to increase the value of "safety"
in $AMBERHOME/src/pmemd.amoeba/src/amoeba_direct.F90 (I would do from 2.d0
to 3.d0). Then, of course, you need to recompile.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Tue Sep 30 2014 - 04:30:03 PDT
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