Dear Vitaly, I appreciate your informative response.
Dear Justin, Thank you for your kind helps. On Fri, Oct 19, 2012 at 5:31 PM, Dr. Vitaly Chaban <[email protected]>wrote: > > Dear all, > > > > A simple question. > > I want to change the md command line in a script. I want to prevent my > > script to lead the simulation on parallel nodes. By this I mean I want to > > run it on one CPU. I do not know where I should embed the flag -nt=1 in > that > > command lien. > > I wonder the following is the md command? If yes, how it will become when > > adding -nt=1 to it? > > You need to remove the MPI program at the very beginning of the line, > if you have any. > > You may also specify "-nt 1" as the mdrun option. My new workstation, > for instance, tries to simulate with "-nt 12", even if I do not ask > for this. > > All other utilities will be executed using 1 processor, regardless of > what you request on the command line. > > > Dr. Vitaly V. Chaban > MEMPHYS - Center for Biomembrane Physics > Department of Physics, Chemistry and Pharmacy > University of Southern Denmark > Campusvej 55, 5230 Odense M, Denmark > -- > 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
