Hi,<br>
<br>
I did the following, please let me know if more details are required regarding the architecture etc. <br>
<br>
- installed 3.3.1 as per instructions<br>
- downloaded the test set for 3.3.2 from the ftp site<br>
- source ~/gromacs-3.3.1/bin/GMXRC<br>
- cd gmxtest<br>
- ./gmxtest.pl simple<br>
<br>
The output for this is:<br>
<br>
FAILED. Check files in angles1<br>
FAILED. Check files in angles125<br>
FAILED. Check files in bham<br>
FAILED. Check files in bonds1<br>
FAILED. Check files in bonds125<br>
FAILED. Check files in dih1<br>
FAILED. Check files in dih125<br>
FAILED. Check files in g96angles1<br>
FAILED. Check files in g96angles125<br>
FAILED. Check files in g96bonds1<br>
FAILED. Check files in g96bonds125<br>
FAILED. Check files in imp1<br>
FAILED. Check files in imp36<br>
FAILED. Check files in morse<br>
FAILED. Check files in rb1<br>
FAILED. Check files in rb125<br>
16 out of 16 simple tests FAILED<br>
<br clear="all"><br>-- <br>Maria G.<br>Technical University of Denmark<br>Copenhagen
<div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>Message: 2<br>Date: Tue, 02 Oct 2007 20:48:09 +0200<br>From: David van der Spoel <
<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>><br>Subject: Re: [gmx-users] Is there a test set for GROMACS 3.3.1 ?<br>To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org
</a>><br>Message-ID: <<a href="mailto:47029269.7060107@xray.bmc.uu.se">47029269.7060107@xray.bmc.uu.se</a>><br>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br><br>maria goranovic wrote:<br>> Hi,
<br>><br>> The wiki refers to a test set for the upcoming 3.3.2 version. Is there a<br>> test set for the 3.3.1 version as well ?<br>><br>> I tried running the test set for 3.3.2 after installing 3.3.1 and ran
<br>> into a host of errors, but that is probably because of the different<br>> version ?<br><br>these errors could indeed be related to the version differences. 3.3.1<br>is correct except for some funky bonded potential though.
<br>however if I test it I get:<br><br>[miro:~] % source vanilla-3.3.1/bin/GMXRC<br><br>[miro:~/GROMACS/gmxtest] % ./gmxtest.pl simple<br>All 16 simple tests PASSED<br><br>Please give some more detailed report on what you've tried.
<br>><br>> Here are some of the errors anyway:<br>><br>> No topol.tpr file in angles1. grompp failed<br>> FAILED. Check files in angles1<br>> No topol.tpr file in angles125. grompp failed<br>> FAILED. Check files in angles125
<br>> No topol.tpr file in bham. grompp failed<br>> FAILED. Check files in bham<br>> No topol.tpr file in bonds1. grompp failed<br>> FAILED. Check files in bonds1<br>><br>><br>> Thank you for the help,
<br>><br>> --<br>> Maria G.<br>> Technical University of Denmark<br>> Copenhagen<br>><br>><br>> ------------------------------------------------------------------------<br>><br>> _______________________________________________
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<br><br>--<br>David.<br>________________________________________________________________________<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>Dept. of Cell and Molecular Biology, Uppsala University.
<br>Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>phone: 46 18 471 4205 fax: 46 18 511 755<br><a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> <a href="mailto:spoel@gromacs.org">spoel@gromacs.org
</a> <a href="http://folding.bmc.uu.se">http://folding.bmc.uu.se</a><br>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br></blockquote></div>