[gmx-users] restart REMD

[Mark Abraham]

On 23/05/2012 1:24 AM, Tomek Wlodarski wrote:
> Hi,
>
> -s before -deffnm works, now after starting once more REMD from 
> the scratch I can do restart.

I use

mpirun mdrun_mpi -multi $nrepls -deffnm ${name}_sim $npme -cpi 
${name}_sim -append

and it Just Works with 4.5.5.

Mark

> Thanks.
> Best
>
> tomek
>
>
> On Mon, May 21, 2012 at 2:39 AM, mu xiaojia <muxiaojia2010 at gmail.com 
> <mailto:muxiaojia2010 at gmail.com>> wrote:
>
>     try put -s before -deffnm
>      mdrun_mpi -s -deffnm file_name -multi 120 -replex 250 -cpi -append
>
>
>     On Sun, May 20, 2012 at 4:50 PM, Tomek Wlodarski
>     <tomek.wlodarski at gmail.com <mailto:tomek.wlodarski at gmail.com>> wrote:
>
>         Hi Francesco,
>
>         Thanks!
>         However, it does not work with my case..
>
>         tomek
>
>         On Sun, May 20, 2012 at 1:47 PM, francesco oteri
>         <francesco.oteri at gmail.com <mailto:francesco.oteri at gmail.com>>
>         wrote:
>
>             Hi,
>             usually I use something like:
>
>             mdrun_mpi -v -deffnm topol_  -multi 72 -replex 1000 *-cpt*
>             *
>             *
>             gromacs is smart enough to understand that it has to load
>             topol_1.cpt  topol_2.cpt   ecc.ecc
>
>
>             Anyway, you can do a small test, i.e. using 5 replicas and
>             stopping you simulation after a few seconds
>
>
>             Francesco
>
>             2012/5/20 Tomek Wlodarski <tomek.wlodarski at gmail.com
>             <mailto:tomek.wlodarski at gmail.com>>
>
>                 Hi,
>
>                 I am running REMD simulation:
>
>                 mdrun_mpi -v -deffnm -s topol_ -multi 72 -replex 1000
>
>                 I am getting files with name like -s* (for example
>                 -s1.trr)
>
>                 How now I could restart this simulation?
>                 I know that for regular MD simulation only I need -cpi
>                 cpt_file_name --append to add, but what with REMD
>                 simulation (I have cpt file: for example  -s1_prev.cpt?)
>
>                 Something like: -cpi "-s" ??
>                 Thanks for suggestions!
>                 Best!
>
>                 tomek
>
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>             -- 
>             Cordiali saluti, Dr.Oteri Francesco
>
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