Hi, all- I wanted to check quickly. I noticed a difference in domain decomposition when I ran with free energy on and off (using the coupl-mol functionality), with a relatively large molecule (8 residue peptide) being decoupled. Domain decomposition failed for the free energy on 4 cores, and looking at the log file I noticed:
No free energy: < two-body bonded interactions: 0.434 nm, LJ-14, atoms 340 348 --- Free energy: > two-body bonded interactions: 2.586 nm, LJC Pairs NB, atoms 1727 1809 I'm sure people have noticed this before, but I'm wondering if there is some workaround? If I mutate the atoms directly rather than using coupl-mol, would I be able to get around it? Thanks! -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
