Re: amber-developers: Problem with SHAKE when icfe != 0

From: David A. Case <>
Date: Sat, 18 Mar 2006 10:26:04 -0700

On Sat, Mar 18, 2006, Ilyas Yildirim wrote:
> I have done something else, too, but that did not work. I changed all of
> the DH type to HZ type (which is defined in the parm.99 too). In the
> frcmod file, I entered the dummy atom parameters to HZ. The reason why I
> did this is to see if SHAKE is constraining all of the H? type atoms.
> it did not work.

You should look at this carefully...Is the list of SHAKEN bonds different
on the two processors? Is there any bond that has a different equilibrium
bond length on the second thread than on the first? It would be good to
down what is going on here, so that we can add more checks in the code.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Wed Apr 05 2006 - 23:49:37 PDT
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