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 <[email protected]> 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 < > [email protected]> wrote: > >> Hi Francesco, >> >> Thanks! >> However, it does not work with my case.. >> >> tomek >> >> On Sun, May 20, 2012 at 1:47 PM, francesco oteri < >> [email protected]> 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 <[email protected]> >>> >>>> 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 [email protected] >>>> 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 [email protected]. >>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>>> >>> >>> >>> >>> -- >>> Cordiali saluti, Dr.Oteri Francesco >>> >>> -- >>> gmx-users mailing list [email protected] >>> 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 [email protected]. >>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> >> >> >> -- >> gmx-users mailing list [email protected] >> 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 [email protected]. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> > > > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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