Hello,
This error is showing up for 13 replicas because the replica exchange code
will not work with an odd number of replicas.
This is mentioned in the Amber14 manual under the "Cautions when using
replica exchange."
Does it still fail if you use 14 temperatures?
-Christina
On Wed, Sep 10, 2014 at 10:21 AM, Thiago Lipinski Paes <thiagopaes.gmail.com
> wrote:
> Hello amber users and developers,
>
> I'm trying to use AMBER14 and pmemd.cuda.MPI to perform T-REMD simulations.
>
> My workstation description:
> Intel® Core™ i7-3970X CPU . 3.50GHz × 12 (hexacore)
> GPUS: 2x GeForce GTX 680
>
> I'm using export CUDA_VISIBLE_DEVICES="0,1" and following the AMBER A7
> Tutorial (http://ambermd.org/tutorials/advanced/tutorial7/)
>
>
> I'm having issues when trying to use more than 12 replicas.
>
> "mpirun -np 12 $AMBERHOME/bin/pmemd.cuda.MPI -ng 12 -groupfile
> remd.groupfile" runs smoothly, but if I try to use more replicas like "-np
> 13" and "-ng 13", I have no luck.
>
> Am I doing something really wrong?
>
> Thanks in advance.
>
> Lipinski.
>
> --
>
> Thiago Lipinski Paes
> Computer Engineer - Computer Science MSc - Computer Science PhD Candidate
> Laboratório de Bioinformática, Modelagem e Simulação de Biossistemas
> (LABIO)
> Pontifícia Universidade Católica do Rio Grande do Sul (PUCRS)
> Av. Ipiranga, 6681 - Partenon - Porto Alegre/RS - CEP: 90619-900
> Tel: +55 51 33203611 ext.8602
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
---------------------------------------------------------------------------------------
Christina Bergonzo, PhD
Postdoctoral Researcher
Department of Medicinal Chemistry, University of Utah
30 South 2000 East, Rm. 201
Salt Lake City, UT 84112-5820
Office: L.S. Skaggs Pharmacy Research Institute, Rm.4290
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652 / Fax: (801) 585-6208
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Received on Wed Sep 10 2014 - 09:30:02 PDT
