<div>Hi Justin,</div>
<div> </div>
<div>Sorry about the email. I just made a mistake while posting.</div>
<div> </div>
<div>First of all, Thanks for replying.</div>
<div> </div>
<div>I tried the suggestions you gave like I changed the pbc from full to xyz, removed -Dflex term and also changed the fourier grid spacing but still I am getting the same error. I am attaching the error message with this email. Have a look at it. If you need any more information let me know.</div>
<div> </div>
<div>Thanks for your help.</div>
<div> </div>
<div>Regards </div>
<div> </div>
<div>Shivkumar <br><br><br></div>
<div class="gmail_quote">On Tue, Dec 8, 2009 at 5:53 AM, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>You haven't addressed any of the comments or questions I posted earlier:<br><br><a href="http://lists.gromacs.org/pipermail/gmx-users/2009-December/047294.html" target="_blank">http://lists.gromacs.org/pipermail/gmx-users/2009-December/047294.html</a><br>
<br>When asking for free help, demonstrate that you're willing to take the advice you're given, and if that fails, state what problems remain. Otherwise, it seems like you're ignoring viable suggestions.<br><br>
For the sake of being explicit: your .mdp file is wrong, and the dynamics are likely spurious. Solve these issues (which I have described for you!) before moving to a more peripherally-related solution. Also check the .log file; as I said before, Gromacs rarely exits without offering its own error messages about what's going wrong. There is nothing in this output that immediately suggests your PME spacing is remotely at fault, but other parameters in your .mdp file are clearly wrong.<br>
<br>-Justin<br><br>shivkumar bale wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im">Hi Gromacs Users,<br><br>The error:<br><br>mpispawn.c:303 Unexpected exit status<br><br>Child exited abnormally!<br>Killing remote processes...DONE<br><br>Following is the link which might help:<br><br></div>
<a href="http://www.ece.unm.edu/~etanner/MPI.html" target="_blank">http://www.ece.unm.edu/~etanner/MPI.html</a> <<a href="http://www.ece.unm.edu/~etanner/MPI.html" target="_blank">http://www.ece.unm.edu/%7Eetanner/MPI.html</a>>
<div class="im"><br><br><br>I think the above error is because of the PME calculations and changing the grid spacing might work. But I dont know how to change the grid spacing. Do you have any idea regarding that? Or if you think the error is due to some other reason let me know.<br>
<br>I am attaching the .mdp file with this email.<br><br>Thanks for the help.<br><br>Regards<br><br>Shivkumar<br><br></div></blockquote><br>-- <br>========================================<br><br>Justin A. Lemkul<br>Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>MILES-IGERT Trainee<br>Department of Biochemistry<br>Virginia Tech<br>Blacksburg, VA<br>jalemkul[at]<a href="http://vt.edu/" target="_blank">vt.edu</a> | (540) 231-9080<br><a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
<br>========================================<br><font color="#888888">-- <br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use the www interface or send it to <a href="mailto:gmx-users-request@gromacs.org" target="_blank">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br></font></blockquote></div><br>