amber-developers: [Bug 12] Failure of 4096wat - Run. pure_wat_nmr_temp_reg test case in parallel

From: <>
Date: Tue, 26 Feb 2008 09:07:31 -0800

case <> changed:

           What |Removed |Added
             Status|ASSIGNED |RESOLVED
         Resolution| |FIXED

--- Comment #4 from case <> 2008-02-26 09:07:30 PST ---
I have "fixed" this, by reverting force.f back to the logic it had in version 9
and earlier.

Basically, to correctly handle weight changes in parallel, you need to call
nmrcal() with *both* the "WEIT" and the "CALC" keywords on all threads. This
is true, even though there is nothing to "calculate", since the "CALC" call
handles some of the bookkeeping for weight changes.

I think the problem is mostly in how the "nstep" variable is handled, but the
long term solution is a more thorough rewrite than I want to do now. I believe
that what has been done in revision 9.64 to force.f revert us back to the
(well-tested?) situation that existed in earlier versions of Amber.

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Received on Wed Feb 27 2008 - 06:07:41 PST
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