On 2011-05-20 04:13:55AM -0500, Natalie Stephenson wrote: > Hi All, > > I was just wondering if anyone knew whether it was possible to tell Gromacs > to run for a few hours, dump all the intermediate results and then exit. I > was hoping to be able to use the checkpoint function to run the simulation > for a bit, checkpoint it, exit then restart. Is this possible?
Yes, when you send the master process SIGTERM (^C), it should dump a check point file for you (in version 4+). You can also specify -cpt n to have it write a cpt file every n minutes (default is 15min I think). So you could just have your system scheduler kill your master mdrun process after some hours then restart. See http://www.gromacs.org/Documentation/How-tos/Doing_Restarts -- =============================================================== Peter C. Lai | University of Alabama-Birmingham Programmer/Analyst | BEC 257 Genetics, Div. of Research | 1150 10th Avenue South [email protected] | Birmingham AL 35294-4461 (205) 690-0808 | =============================================================== -- 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
