[gmx-users] crash in double precision GROMACS

[David van der Spoel]

On Fri, 2003-02-14 at 10:29, Claudio Arlandini wrote:
> Hi, has someone any experience in running GROMACS in double precision on a 
> HP box?
> 
> In single precision everything runs smoothly. I wanted to compare 
> performances in the double precision case. Compilation produces no error, 
> but when I run grompp_d it crashes after reading and checking consistency 
> of input files for a bus error
> ---------------------------------------------------------
> .....
> Or. Res. Fit     has 1 element(s): rest
> Checking consistency between energy and charge groups...
> splitting topology...
> Walking down the molecule graph to make shake-blocks
> There are 60416 charge group borders and 24576 shake borders
> There are 24576 total borders
> Division over nodes in atoms:
>    7600  7600  7600  7600  7600  7600  7625  7626  7626  7626  7626  7626 
> 7626  7626  7626  7623
> writing run input file...
> Bus error (core dumped)

OK, you may be right. Can you do one more thing:
compile the whole program (at least gmxlib and grompp) with the -g flag
for debugging, and then send me a stack dump of grompp where it crashes.
What I'd like to know is which variable is begin overwritten (in case of
SEGV) although the debugger seems to say that it was an illegal
instruction...

-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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