Re: [AMBER-Developers] pimd and partial NEB issue with release candidate 3

From: Scott Brozell <sbrozell.rci.rutgers.edu>
Date: Mon, 30 Apr 2012 20:16:51 -0400

Hi,

On Mon, Apr 30, 2012 at 12:20:24PM -0400, Carlos Simmerling wrote:
> note that this code is NOT part of NEB, so maybe a new subject would help
> get whoever wrote it to read the email...

Well, you could have changed the subject ?

neb and pimd code coexist in the file pimd_force.F90.
Perhaps you are suggesting that that should be changed ?

scott
ps

% grep pimd_full_spring_force
./sander/pimd_force.F90:199:subroutine pimd_full_spring_force ( x, f, mass, Epot_spring, Epot_deriv, dvdl )

Below is the start of Jason's patch from the first email in this thread.
diff --git src/sander/pimd_force.F90 src/sander/pimd_force.F90
index fa5284a..c1d70b9 100644
--- src/sander/pimd_force.F90
+++ src/sander/pimd_force.F90
.@ -414,7 +414,9 @@ subroutine full_neb_forces(mass,x,f,epot,fitgp,rmsgp)
 ! NEB now requires MPI and groupfile. LES type NEB was removed.

    use full_pimd_vars, only: mybeadid
- use neb_vars, only: springforce, tangents, xprev, xnext, neb_force, last_neb_atom, neb_nrg_all,
+neb_nbead
+ use neb_vars, only: springforce, tangents, xprev, xnext, &
+ neb_force, last_neb_atom, neb_nrg_all, &
+ neb_nbead, next_node, prev_node


> On Mon, Apr 23, 2012 at 8:20 PM, Scott Brozell <sbrozell.rci.rutgers.edu>wrote:
> > While glancing at this i noticed a block of commented code in
> > subroutine pimd_full_spring_force ( x, f, mass, Epot_spring, Epot_deriv,
> > dvdl )
> > Such blocks should have a description of their purpose.
> > Since i found no such description, i removed the block.

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Received on Mon Apr 30 2012 - 17:30:04 PDT
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