[gmx-developers] problem with FEP in CVS code

[Erik Lindahl]

Hi David,

Thanks for testing - If you create a bugzilla entry and upload the  
input files I'll try to reproduce it, and I'll recheck the block_tx  
error too.

Cheers,

Erik

On Sep 10, 2005, at 5:09 AM, David Bostick wrote:

>
> Hello,
>
> I compiled the rc1 version today with cvs co -r release-3-3-patches  
> gmx
> but it seemed to have the same block error as before.  I wasn't  
> sure what
> to check out, so I just went for today's head branch
> (VERSION 3.3.99_20050909), which should be close enough to rc1.
>
> I found a problem when trying to do a FEP run transforming a  
> blocked GLUH
> --> GLU in water. Here is what I observed:
>
> 1) When free_energy = no: a test run goes to completion
> 2) When doing the equivalent run with free_energy = yes as follows:
>
> ;Free Energy Perturbation
> free_energy            = yes
> init_lambda            = 0.0
> delta_lambda           = 0.0
>
> the exact same run crashes on the first step.  step-1.pdb shows the
> initial configuration and step0.pdb shows an apparently exploded  
> system.
> This happens with both an mpi version and a single-processor version.
>
> I am able to do both runs 1 and 2 with an older version of gmx, so the
> problem is not in the topology I believe.
>
> David
>
>
> -- 
> =======================================|
> David Bostick                   |
> The Scripps Research Institute         |
> Dept. of Molecular Biology, TPC 6      |
> 10550 N. Torrey Pines Rd.            |
> La Jolla, CA 92037               |
> =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=|
> Phone: 858-784-9614               |
> Fax:   858-784-8688               |
> Email: dbostick at scripps.edu           |
> Web:   http://www.scripps.edu/~dbostick|
> =======================================|
>
>
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