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 < [EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>>
Subject: Re: [gmx-users] Is there a test set for GROMACS 3.3.1 ?
To: Discussion list for GROMACS users <[email protected]
<mailto:[email protected]>>
Message-ID: <[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>>
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
>
>
>
------------------------------------------------------------------------
>
> _______________________________________________
> gmx-users mailing list [email protected]
<mailto:[email protected]>
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before
posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to [EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]>.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
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
[EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]> [EMAIL PROTECTED]
<mailto:[EMAIL PROTECTED]> http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
------------------------------------------------------------------------
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
