[gmx-users] Gromacs4: minimization hangs

[David van der Spoel]

Lillian Chong wrote:
> Dear Gromacs Users,
> 
> When I run a steepest descent minimization with the parallel version
> of mdrun in Gromacs 4, it runs to completion (all 1000 steps), but
> does not exit.  See below for the tail end of the log file (notice
> there are not timings and the usual Gromacs quote at the end).  The
> serial version of the Gromacs 4 mdrun runs this minimization fine and
> exits as it should.  I did not have this issue with the Gromacs4rc3
> parallel mdrun.  Do you know what might be going wrong?

Which mpi version are you using?
> 
> I've attached the min.mdp and min.tpr files.
> 
> Best regards,
> Lillian
> ====================
> Tail end of log file:
>           Step           Time         Lambda
>           1000     1000.00000        0.00000
> 
>   Energies (kJ/mol)
>           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
>    2.75995e+01    1.01358e+02    5.12660e+00    1.82811e+02    2.18810e+02
>     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.
>    8.24670e+02    1.97157e+04   -9.79168e+02   -1.44989e+05   -1.75892e+04
>      Potential Pressure (bar)
>   -1.42482e+05    1.42736e+04
> 
> 
> ------------------------------------------------------------------------
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
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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