[gmx-users] mdrun 3.3.2 crash - gmx_sumi called in serial run with RF

[David van der Spoel]

Michel Cuendet wrote:
> Hi,
> 
> I just installed gmx 3.3.2 on i686 and x86_64 linux architectures with 
> kernel 2.4 / 2.6, and gcc 3.3.2 / 4.1.1 respectively. I get the 
> following error message when running mdrun (with input files working 
> with version 3.3.1):
> 
> -------------------------------------------------------
> Program mdrun, VERSION 3.3.2
> Source code file: network.c, line: 437
> 
> Routine should not have been called:
> gmx_sumi
> -------------------------------------------------------

Oops, I introduced a fix here between 3.3.1 and 3.3.2. This has been 
fixe din CVS now. If you wish you can fix it in your own tree by replacing
     gmx_sumi(1,&bSumForces,cr);

     if (PAR(cr))
       gmx_sumi(1,&bSumForces,cr);
     else
       bSumForces = FALSE;

in src/mdlib/rf_util.c on line 162

thanks for reporting.

> 
> This happens even when running mdrun -rerun, and on both i686 and x86_64 
> architectures. The crash happens with reaction field, but not with 
> cutoff on the electrostatics.
> 
> I ran the gmxtest suite, and the error appears in 
> ./gmxtest/complex/acetonitrilRF, which is also the only testcase unsing 
> reaction field...
> 
> Cheers,
> M
> 


-- 
David.
________________________________________________________________________
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
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