[gmx-users] restart REMD

[Tomek Wlodarski]

Hi,

-s before -deffnm works, now after starting once more REMD from
the scratch I can do restart.
Thanks.
Best

tomek


On Mon, May 21, 2012 at 2:39 AM, mu xiaojia <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> 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> 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>
>>>
>>>>  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
>>>>
>>>> --
>>>> gmx-users mailing list    gmx-users at gromacs.org
>>>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>>>> Please search the archive at
>>>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>>>> Please don't post (un)subscribe requests to the list. Use the
>>>> www interface or send it to gmx-users-request at gromacs.org.
>>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>>
>>>
>>>
>>>
>>> --
>>> Cordiali saluti, Dr.Oteri Francesco
>>>
>>> --
>>> gmx-users mailing list    gmx-users at gromacs.org
>>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>>> Please search the archive at
>>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>>> Please don't post (un)subscribe requests to the list. Use the
>>> www interface or send it to gmx-users-request at gromacs.org.
>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>
>>
>>
>> --
>> gmx-users mailing list    gmx-users at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120522/e53c3699/attachment.html>