On Sun, 2011-08-28 at 14:21 +0800, Hsin-Lin Chiang wrote:
> Hi,
>
> Is part number in extending simulation in ver.4.5.4 cancelled?
> Below is my shell script,
>
> #!/bin/bash
> a=/stathome/jiangsl/simulation/gromacs/d1GUJ_AB/4md
> #running GROMACS
> /stathome/jiangsl/soft/gromacs-4.5.4/bin/mdrun \
> -nt 12 \
> -s ${a}/md100ns.tpr \
> -o ${a}/md100ns.trr \
> -e ${a}/md100ns.edr \
> -g ${a}/md100ns.log \
> -c ${a}/md100ns.gro \
> -cpo ${a}/md100ns.cpt \
> -cpi ${a}/md50ns.cpt
> #####################
>
> In GROMACS ver.4.0.5, if I use this script I'll get files such as
> md100ns.part002.trr,
> md100ns.part002.gro, md100ns.part002.edr, and md100ns.part002.log.
>
> But in ver.4.5.4 I only get md100ns.trr, md100ns.gro, md100ns.edr, and
> md100ns.log.
>
> So, is the function of part number in extending simulation in ver.4.5.4
> cancelled?
> Hi, check the standard options of mdrun with the help flag -h of version 4.5.4 and below. You will realize, that the standard append behaviour changed from "no" to "yes". Hence if you start from a checkpoint and files are already present in the working directory the integration results will be appended. /Flo > Hsin-Lin > -- Florian Dommert Dipl. - Phys. Institute for Computational Physics University Stuttgart Pfaffenwaldring 27 70569 Stuttgart EMail: domm...@icp.uni-stuttgart.de Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert Tel.: +49 - (0)711 - 68563613 Fax.: +49 - (0)711 - 68563658
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