[gmx-users] Re: Re: Is there a test set for GROMACS 3.3.1 ? (David van der Spoel)

[David van der Spoel]

maria goranovic wrote:
> Hi,
> 
> I did the following, please let me know if more details are required 
> regarding the architecture etc.
> 
> - installed 3.3.1 as per instructions
> - downloaded the test set for 3.3.2 from the ftp site
> - source ~/gromacs-3.3.1/bin/GMXRC
> - cd gmxtest
> - ./gmxtest.pl simple
> 
> The output for this is:
> 
> FAILED. Check files in angles1
> FAILED. Check files in angles125
> FAILED. Check files in bham
> FAILED. Check files in bonds1
> FAILED. Check files in bonds125
> FAILED. Check files in dih1
> FAILED. Check files in dih125
> FAILED. Check files in g96angles1
> FAILED. Check files in g96angles125
> FAILED. Check files in g96bonds1
> FAILED. Check files in g96bonds125
> FAILED. Check files in imp1
> FAILED. Check files in imp36
> FAILED. Check files in morse
> FAILED. Check files in rb1
> FAILED. Check files in rb125
> 16 out of 16 simple tests FAILED
> 
> 

Then you have to do as it says and check the files in for example 
angles1. Check whether grompp failed and if so why (grompp.out). You may 
have to change the maxwarn parameter in the gmxtest.pl script.


> -- 
> Maria G.
> Technical University of Denmark
> Copenhagen
> 
> 
>     Message: 2
>     Date: Tue, 02 Oct 2007 20:48:09 +0200
>     From: David van der Spoel < spoel at xray.bmc.uu.se
>     <mailto:spoel at xray.bmc.uu.se>>
>     Subject: Re: [gmx-users] Is there a test set for GROMACS 3.3.1 ?
>     To: Discussion list for GROMACS users <gmx-users at gromacs.org
>     <mailto:gmx-users at gromacs.org>>
>     Message-ID: <47029269.7060107 at xray.bmc.uu.se
>     <mailto:47029269.7060107 at xray.bmc.uu.se>>
>     Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
>     maria goranovic wrote:
>      > Hi,
>      >
>      > The wiki refers to a test set for the upcoming 3.3.2 version. Is
>     there a
>      > test set for the 3.3.1 version as well ?
>      >
>      > I tried running the test set for 3.3.2 after installing 3.3.1 and
>     ran
>      > into a host of errors, but that is probably because of the different
>      > version ?
> 
>     these errors could indeed be related to the version differences. 3.3.1
>     is correct except for some funky bonded potential though.
>     however if I test it I get:
> 
>     [miro:~] % source vanilla-3.3.1/bin/GMXRC
> 
>     [miro:~/GROMACS/gmxtest] % ./gmxtest.pl simple
>     All 16 simple tests PASSED
> 
>     Please give some more detailed report on what you've tried.
>      >
>      > Here are some of the errors anyway:
>      >
>      > 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
>      > FAILED. Check files in bonds1
>      >
>      >
>      > Thank you for the help,
>      >
>      > --
>      > Maria G.
>      > Technical University of Denmark
>      > Copenhagen
>      >
>      >
>      >
>     ------------------------------------------------------------------------
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> 
>     --
>     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
>     <mailto:spoel at xray.bmc.uu.se>    spoel at gromacs.org
>     <mailto:spoel at gromacs.org>   http://folding.bmc.uu.se
>     ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> 
> 
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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