[gmx-users] direction_periodic

Berk Hess gmx3 at hotmail.com
Mon Sep 28 16:54:08 CEST 2009 

Strange...
I tested the code on the files you sent me
and the slabs were moving smoothly.

Berk

> Date: Mon, 28 Sep 2009 15:40:16 +0200
> From: alexander.herz at mytum.de
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] direction_periodic
> 
> Hey,
> 
> so using the new direction_periodic with some kernels that actually work
> and the sources from the git (unmodified)
> gives a nice smooth pull force but no actual mean displacement of the
> groups to be pulled (on average they just stay where they are,see
> attached graph). I'm still trying to pull them into opposite directions
> though.
> 
> I'm using this setup:
> pull            = umbrella
> pull_geometry   = direction_periodic
> pull_ngroups         = 1
> pull_group0          = DIAM
> pull_group1          = DIAM2
> pulldim         = Y N N
> pull_k1          = 1000.0
> pull_rate1       = 0.01
> pull_vec1        = -1.0 0.0 0.0
> 
> How can I make the two diamond slabs actually move in opposite
> directions rather than just oscillating around their
> initial positions?
> 
> Thx,
> Alex
> 
> Berk Hess schrieb:
> > Hi,
> >
> > Don't use fortran.
> > We will get rid of it before the 4.1 release.
> >
> > Berk
> >
> > > Date: Mon, 21 Sep 2009 16:17:17 +0200
> > > From: alexander.herz at mytum.de
> > > To: gmx-users at gromacs.org
> > > Subject: Re: [gmx-users] direction_periodic
> > >
> > > Hey,
> > >
> > > ok, I checked this. It works ok with the assembly kernels on my local
> > > machine, but it fails with fortran kernels
> > > on the HPC and on my local machine.
> > >
> > > Alex
> > >
> > > Berk Hess schrieb:
> > > > Yes.
> > > >
> > > > Berk
> > > >
> > > > > Date: Mon, 21 Sep 2009 14:42:43 +0200
> > > > > From: alexander.herz at mytum.de
> > > > > To: gmx-users at gromacs.org
> > > > > Subject: Re: [gmx-users] direction_periodic
> > > > >
> > > > > With master branch you mean the code I get via
> > > > >
> > > > > |git clone git://git.gromacs.org/gromacs.git
> > > > >
> > > > > right?
> > > > >
> > > > > Alex
> > > > > |
> > > > >
> > > > >
> > > > >
> > > > > Berk Hess schrieb:
> > > > > > I tested on your system and got good results.
> > > > > > There is still a tricky issue: the pull COM is still determined
> > > > > > in the "standard" way by summing distances from the pbcatom.
> > > > > > Therefore atoms should not change nearest image from he pbcatom.
> > > > > > This would result in nasty noise in the pull COM and force.
> > > > > >
> > > > > > I would suggest that you try to run the master branch and check
> > > > > > if that works.
> > > > > >
> > > > > > Berk
> > > > > >
> > > > > > > Date: Mon, 21 Sep 2009 14:31:34 +0200
> > > > > > > From: alexander.herz at mytum.de
> > > > > > > To: gmx-users at gromacs.org
> > > > > > > Subject: [gmx-users] direction_periodic
> > > > > > >
> > > > > > > Hey,
> > > > > > >
> > > > > > > after some pain of merging the dev branch into our 4.0.5 version
> > > > I got
> > > > > > > the new pull mode "direction_periodic"
> > > > > > > running over the weekend. There's some weird rotation of the
> > pulled
> > > > > > > objects going on and pbc seem weird as well (there are water
> > > > molecules
> > > > > > > in those positions where I'd expect the periodic image of my
> > diamond
> > > > > > > slab which leaves the box at one side). I guess you tested the
> > > > new pull
> > > > > > > mode somehow, so any ideas what's going on here? I'm still
> > trying to
> > > > > > > perform the same experiment for which I send you the input files
> > > > while
> > > > > > > ago and for which you kindly implemented the new pull mode.
> > > > > > >
> > > > > > > Thx for your help,
> > > > > > > Alex
> > > > > > >
> > > > > > > Berk Hess schrieb:
> > > > > > > > I have committed a new pull geometry direction_periodic to
> > the git
> > > > > > > > master branch. It is not documented yet.
> > > > > > > > It works the same at direction, but allows distances to be
> > larger
> > > > > > > > than half the box and does not add the pull force to the
> > virial.
> > > > > > > >
> > > > > > > > Berk
> > > > > > > _______________________________________________
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