[gmx-users] 3.3 more than one settle type

[David]

On Tue, 2005-11-22 at 13:14 +0000, nk yx wrote:
> Hi all,
>    Today I  used 3.3 to test a system, which was run well in 3.2.1. In the 
> phase of energy minimization, everything went well. However, when I 
> continued to perform a MD run to release Water molecules while keeping 
> position restraints on protein, it cracked down. Below is the error 
> information. 
>    Could anybody help me? Thanks in advance.
Have you made a new tpr with 3.3? If so compare the two tpr files from
3.2.1 and 3.3 using gmxcheck from 3.3. See if you can comprehend the
differences and whether the message below is actually correct. You can
also check the latter using 
gmxdump -s 3.3.tpr | less
and search for SETTLE

> 
> regards,
> nkyx
>     
> 
>  
> Back Off! I just backed up pr1.edr to ./#pr1.edr.1#
> -------------------------------------------------------
> Program mdrun, VERSION 3.3
> Source code file: constr.c, line: 158
> 
> Fatal error:
> More than one settle type (4375 and 4376)
> -------------------------------------------------------
> 
> "A Lady Shaves Her Legs" (C. Meijering)
> 
> Halting program mdrun
> 
> gcq#115: "A Lady Shaves Her Legs" (C. Meijering)
> 
> MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
> 
> _________________________________________________________________
> 免费下载 MSN Explorer:   http://explorer.msn.com/lccn/  
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
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://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++