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.
And
> 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
track
down what is going on here, so that we can add more checks in the code.
...thanks!...dave
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Apr 05 2006 - 23:49:37 PDT
