FWIW the error only appears to happen with sander - pmemd seems OK.
On Mon, Mar 11, 2019 at 3:30 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> I can reproduce the bug but I'm not sure what's going on yet. I'll
> keep looking into it and see what I can find.
>
> -Dan
>
> On Tue, Mar 5, 2019 at 10:32 AM Debarati DasGupta
> <debarati_dasgupta.hotmail.com> wrote:
> >
> > Hi,
> > I just did a small minimization on a TIP3P water box containing ~350 water molecules. I am sending my input files so that somebody could reproduce the error!
> >
> > I get this error which I cannot understand clearly. Any help will be appreciated.
> > thanks
> >
> > Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
> >
> > Backtrace for this error:
> > #0 0x7FE6D1CF7697
> > #1 0x7FE6D1CF7CDE
> > #2 0x7FE6D11F327F
> > #3 0x597E88 in __ew_recip_MOD_fill_charge_grid
> > #4 0x5989CC in __ew_recip_MOD_do_pmesh_kspace
> > #5 0x55DC8A in do_pme_recip_
> > #6 0x56093A in ewald_force_
> > #7 0x7406A3 in force_
> > #8 0x4EFCD9 in runmin_
> > #9 0x4DA5BF in sander_
> > #10 0x4D13F5 in MAIN__ at multisander.F90:?
> > Segmentation fault (core dumped)
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 11 2019 - 13:00:03 PDT
