[gmx-users] g_energy floating exception
Lynne E. Bilston
l.bilston at unsw.edu.au
Thu Apr 18 00:55:42 CEST 2002
Sergio and Erik,
I think I reliably got the error irrespective of the energy file size.
I'm using C compiler Compaq C V6.1-011. Bert was using DEC C V5.2-033 on
Digital UNIX V4.0 (Rev. 564.32)
so maybe it's a problem with the libraries on the v6 compilers?
Incidentally, I tried Bert's Binary, and got the same error.
This was the debug I got:
Reading frame 0 time 0.000 signal Floating point
exception at [do_enx:296 +0x14,0x12001def4] tmp1 = fr->ener[i].eav;
> 0 do_enx(fp = 0, fr = 0x14003d360) ["enxio.c":296, 0x12001def4]
1 main(argc = 1, argv = 0x11fffc018) ["g_energy.c":922, 0x12001182c]
(dbx) list 295,300
>* 296 tmp1 = fr->ener[i].eav;
299 bOK = bOK && do_real(tmp1);
300 fr->ener[i].eav = tmp1;
(dbx) print tmp1
(dbx) print fr->ener[i].eav
Denormalized number 0xc0087c30
At 07:44 PM 17/04/2002 -0300, Sergio Oyama Junior wrote:
>Hi Erik and Lynne,
>Erik, thank you for your response. I'm using the Compaq C compiler v6.4-214.
>Yes, you are right. According to my observation, the occurrence of this
>exception is dependent on the energy file size.
>Considering Lynne's comments, do you think it is still worth to send you the
>Lynne, thank you for your advice. I will try the 3.0 version. I think I
>still have an old binary somewhere here!
> > Hi,
> > If you can create a not-to-large energy file that still crashes and send
> > it to me I'll have a look. What's the version of your compiler?
> > Cheers,
> > Erik
> > Sergio,
> > No fix, but g_energy from v 3.0 works fine with .edr files from the newer
> > versions of mdrun. Let me know if you need the old binary, or just
> > recompile it yourself.
> > Erik,
> > I sent a small energy file to David, and debug output as I recall, but I
> > don't think he could replicate it. Certainly Bert de Groot said he wasn't
> > having problems with g_energy on his alpha machines.
> > -Lynne
Lynne E. Bilston, PhD
Senior Scientist, Prince of Wales Medical Research Institute, and
Conjoint Associate Professor, Faculty of Medicine, University of New South
Barker St, Randwick, NSW 2031 Australia
Tel: +61-2-9382-7924 Fax: +61-2-9382-2643
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