Hi Justin<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">This has been discussed several times on the list. The -np flag is no longer necessary with grompp. You don't get an mdrun.out because the .tpr file is likely never created, since grompp fails.</blockquote>
<div><br>Yes, I know that and that is what I would have expected. But what I'm running is the gmxtest.pl script. Even using the 4.0.4 version, it explicit states that I must use "-np N" to make parallel works on its own command line. <br>
<br>************<br>gmxtest.pl<br>Usage: ./gmxtest.pl [ -np N ] [-verbose ] [ -double ] [ simple | complex | kernel | pdb2gmx | all ]<br> or: ./gmxtest.pl clean | refclean | dist<br>************<br><br>I would expect that the script would use it only for mdrun and not for grompp, but it seems to try to use on both. What becomes really strange it the testbed really works. So, gmxtest.pl has a bug on 4.0.4? Or how should I really tell gmxtest.pl to test in a growing number of cores?<br>
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Version 3.3.3 on the other hand already failed in so many different places that I'm really thinking IF I'll make it available in the new cluster. :P<br>
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What messages are you getting from 3.3.3? I thought you said the 3.3.x series worked fine.</blockquote><div><br>I'll login for those and try to get any reproducible error here. ;) As soon as I have these, I post back in this thread.<br>
<br>Thanks a lot again,<br><br>Jones <br></div></div>