Asutin,
check the header in the restart files to see if they are all the
same time stamp. If not- did something go wrong? Was
the job killed? It appears that you don't have a consistent set
of restart files at one time. Let me know.
Carlos
On 9/27/07, Austin B. Yongye <ayongye.chem.uga.edu> wrote:
>
> Hi everyone,
> I am trying to restart a replica-exchange MD simulation.
> But this is the message I get in the rem.out.xxx files.
>
> | wallclock() was called 56 times
> ================================
> TEMPERATURES OF 2 REPLICAS MATCH!
> NOT ALLOWED FOR TEMPERATURE REMD
> ================================
>
> This is my command line input:
> /opt/scali/bin/scasub -mpimon -network gm0,smp -np 16 -npn 2
> /usr/local/programs/amber9/exe/sander.MPI -A -ng 8 -rem 1 -remlog rem.log
> -groupfile group_rstrt_remd
>
> I am reading the coordinates of the last run eg rem.r.xxx as the starting
> coordinates for the new simulation.
> Any suggestions?
> Thanks,
> Austin-
>
> Austin B. Yongye
> Complex Carbohydrate Research Center,
> University of Georgia,
> 315 Riverbend Road,
> Athens, GA 30602.
> Phone: 706 542 0263
>
> "...then, we learn better in a free spirit of curiosity, than under fear
> and compulsion..." -St. Augustine of Hippo
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--
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
CMM Bldg, Room G80
Stony Brook University E-mail: carlos.simmerling.gmail.com
Stony Brook, NY 11794-5115 Web: http://comp.chem.sunysb.edu
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Received on Sun Sep 30 2007 - 06:07:28 PDT
