[gmx-users] intel compiler + amd64: help needed.

David van der Spoel spoel at xray.bmc.uu.se
Wed May 31 19:36:58 CEST 2006

Jones de Andrade wrote:
> Hi David.
> Thanks a lot. But almost there. first, coulsave is already n "int" type 
> variable:
> int vdwsave,coulsave,read_from_mem,write_to_mem; (line 294)
> So, the change from:
> mknb_func.coul=coulsave;
> mknb_func.vdw=vdwsave;
> To:
> mknb_func.coul=(int)coulsave;
> mknb_func.vdw=(int)vdwsave;
> Was pointless, and unfortunatelly yelded the same crash. Unfortunatelly, 
> fortran addicted (seems that its more than time to try a few other 
> things, tastes and sensations out...), so I don't know how to write the 
> new declaration line.
> Just in advance: if I search in the file for the coulsave, I found those 
> two lines AND the following:
> coulsave=mknb_func.coul;
> vdwsave=mknb_func.vdw;
> Am I wrong, or does it means that coulsave is used as both (if yes, how 
> hell someone could compile it in first place? :P and even get extra 
> performance!) as we fear?

The mknb_func.coul is of another type (a subset of int) there you can 
give its value to an integer, but not necessarily the other way around.
I find it very unlikely that this would crash the program. But since you 
now have a version compiled with -g you can debug it.
Run gdb mknb
gdb> run
and see where it crashes

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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://folding.bmc.uu.se

More information about the gromacs.org_gmx-users mailing list