[gmx-users] mgxtest failed.

[Dr. Niharendu Choudhury]

Dear David van der Spoel, 

Yes, you are absolutely right. Now it works. 

But there are two FAILED cases, namely,

FAILED. Check files in acetonitrilRF
FAILED. Check files in dec+water

How to fix these two?

Nihar

Quoting David van der Spoel <spoel at xray.bmc.uu.se>:

> Dr. Niharendu Choudhury wrote:
> > Hi all users,
> > I have successfully installed gromacs-3.3.3 with fftw-3.1.2 in a LINUX
> > cluster x86_64 machines with both enable-mpi option and without it. But
> after 
> > compilation in each of the two cases (with and without mpi) when I ran 
> > make tests 
> > following errors/failed messages result for all the simple and complex
> tests. 
> > Can anybody help me? Part of the on-screen messages are as follows:
> > 
> > 
> > No topol.tpr file in angles1. grompp failed
> > FAILED. Check files in angles1
> > No topol.tpr file in angles125. grompp failed
> > FAILED. Check files in angles125
> > No topol.tpr file in bham. grompp failed
> > FAILED. Check files in bham
> > No topol.tpr file in bonds1. grompp failed
> > ...........
> 
> Most likely grompp is not in your search path. Check grompp.out in the 
> subdirectories.
> > 
> > 
> > Sincerely
> > Niharendu Choudhury
> > 
> > 
> >  *************************************************************************
> >  *                                                                       *
> >  *  Dr. Niharendu Choudhury           Tel:   91-22-2559 5089             *
> >  *  Theoretical Chemistry Section,    Fax:   91-22-2550 5151             *
> >  *  RC & CD Division, Chemistry Group,       91-22-2551-9613             *
> >  *  Mod. Lab,                         Email: nihcho at barc.gov.in          *
> >  *  Trombay, Mumbai-400 085                                              *
> >  *  INDIA                                                                *
> >  *                                                                       *
> >  *  Residence Tel. No. 91-22-2552 7832                                   *
> >  *************************************************************************
> > 
> > 
> > -------------------------------------------------
> > 
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> 
> -- 
> David van der Spoel, Ph.D.
> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
> _______________________________________________
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> 



 *************************************************************************
 *                                                                       *
 *  Dr. Niharendu Choudhury           Tel:   91-22-2559 5089             *
 *  Theoretical Chemistry Section,    Fax:   91-22-2550 5151             *
 *  RC & CD Division, Chemistry Group,       91-22-2551-9613             *
 *  Mod. Lab,                         Email: nihcho at barc.gov.in          *
 *  Trombay, Mumbai-400 085                                              *
 *  INDIA                                                                *
 *                                                                       *
 *  Residence Tel. No. 91-22-2552 7832                                   *
 *************************************************************************


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