[gmx-users] mgxtest failed.

[David van der Spoel]

Dr. Niharendu Choudhury wrote:
> 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?

Please read the text on the wiki.
http://wiki.gromacs.org/index.php/Test-set
> 
> 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
>> _______________________________________________
>> gmx-users mailing list    gmx-users at gromacs.org
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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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-- 
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