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Hi,<br><br>My answer was nonsense. The fix I saw was from 2008, not 2009.<br><br>With water you need GMX_NO_SOLV_OPT together with GMX_NB_GENERIC.<br><br>Berk<br><br>> Date: Tue, 12 Jan 2010 13:26:22 +0100<br>> Subject: RE: [gmx-users] Triggering generic kernel causes LINCS warnings<br>> From: pvanthof@xs4all.nl<br>> To: gmx-users@gromacs.org<br>> <br>> <br>> Hi Berk,<br>> <br>> Thanks for your quick answer. Are the modifications done only in<br>> nb_generic.c, so I could 'patch' my altered version of 4.0.5?<br>> <br>> Pieter<br>> <br>> ><br>> > Hi,<br>> ><br>> > This is a bug which I fixed in 4.0.7 (but somehow it is missing from the<br>> > revision list).<br>> ><br>> > Berk<br>> ><br>> >> Date: Tue, 12 Jan 2010 12:11:23 +0100<br>> >> From: pvanthof@xs4all.nl<br>> >> To: gmx-users@gromacs.org<br>> >> Subject: [gmx-users] Triggering generic kernel causes LINCS warnings<br>> >><br>> >> Hello,<br>> >><br>> >> I'm trying to simulate a water box with protein and drug. Having set up<br>> >> the simulation, starting mdrun causes no problems on its own. However,<br>> >> after setting the GMX_NB_GENERIC environment variable and restarting the<br>> >> simulation, it crashes at step 20 with too many LINCS warnings.<br>> >> Disabeling<br>> >> the environment variable makes mdrun run normal again.<br>> >><br>> >> Where is this different behavior coming from and is this solvable?<br>> >><br>> >> Using Gromacs 4.0.5. Attached the screen output and the log file.<br>> >><br>> >> Thanks in advance,<br>> >><br>> >><br>> >> Pieter van 't Hof<br>> >> Graduate student Utrecht University<br>> ><br>> > _________________________________________________________________<br>> > Express yourself instantly with MSN Messenger! Download today it's FREE!<br>> > http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/--<br>> > gmx-users mailing list gmx-users@gromacs.org<br>> > http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> > Please search the archive at http://www.gromacs.org/search before posting!<br>> > Please don't post (un)subscribe requests to the list. Use the<br>> > www interface or send it to gmx-users-request@gromacs.org.<br>> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br>> <br>> <br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br> <br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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