AMBER Archive (2004)

Subject: Re: AMBER: recovering total force array

From: David A. Case (case_at_scripps.edu)
Date: Tue Oct 19 2004 - 16:26:31 CDT

On Tue, Oct 19, 2004, Dave S Walker wrote:

>
> In runmd.f, I had been trying to replace the velocity array with the force
> array when making the call to CORPAC(). The forces (and perhaps the
> velocities and coordinates) in runmd.f I suspect are distributed among the
> nodes and I had been trying to use a reduce statement to recover all the
> forces before they're written over in Step 3. Doing this has failed to
> reproduce the array I get with 1 cpu.

Did you try just forcing the code to go through the "if( init==3 )" block of
code in subroutine fdist()? That should put all of the forces onto all nodes,
including the master node, where they can be printed out.

....dac

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