<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Hi Roland,<br><span style="color: rgb(0, 0, 0);"><br><span style="color: rgb(0, 0, 0);">Thanks for your reply. My log files are located in the same directory with ''traj.xtc', and the log files are readable by gromacs.</span><br><br><span style="color: rgb(0, 0, 0);">I have just find out the solution for my problem. That is because there were also two backup log files named '#md_0_1.log#' and '#</span><span style="color: rgb(0, 0, 0);">md_0_1.edr#'</span><span style="color: rgb(0, 0, 0);"> corresponding to 'md_0_1.log' and 'md_0_1.edr'. These two files were generated for a trial run. After removing the two files ('#md_0_1.log#' and '#</span></span><span style="color: rgb(255, 0, 0);"><span style="color: rgb(0, 0, 0);"><span style="color: rgb(0, 0, 0);">md_0_1.edr#), gromacs can restart successfully.</span><br><br><span style="color: rgb(0, 0, 0);">Thanks for your reply!</span><br><span style="color: rgb(0, 0, 0);">best regards</span><br></span><span style="color: rgb(0, 0, 0);">Xianqiang</span><br><br></span> <div>--<br><span class="Apple-style-span" style="font-family: Arial,Helvetica; line-height: normal;"><div><span class="Apple-style-span" style="font-family: Arial,Helvetica; line-height: normal;">Xianqiang Sun</span></div><div><span class="Apple-style-span" style="font-family: Arial,Helvetica; line-height: normal;"><br></span></div><div>Email: xianqiang@theochem.kth.se</div>Division of Theoretical Chemistry and Biology <br>School of Biotechnology <br>Royal Institute of Technology<br>S-106 91 Stockholm, Sweden</span>
</div><div id="divNeteaseMailCard"></div><br>ÔÚ 2011-11-17 09:12:25£¬"Roland Schulz" <roland@utk.edu> дµÀ£º<br> <blockquote id="isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);"><br><br><div class="gmail_quote">On Wed, Nov 16, 2011 at 4:11 PM, xianqiang <span dir="ltr"><<a href="mailto:xianqiangsun@126.com">xianqiangsun@126.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<div style="line-height: 1.7; color: rgb(0, 0, 0); font-size: 14px; font-family: arial;"> Hi, all<br>
<br>
I just restart a simulation with 'mpirun -np 8 mdrun -pd yes -s md_0_1.tpr -cpi state.cpt -append'<br>
<br>
However, the following error appears:<br>
<br>
<br>
Output file appending has been requested,<br>
but some output files listed in the checkpoint file state.cpt<br>
are not present or are named differently by the current program:<br>
output files present: traj.xtc<br>
output files not present or named differently: <span style="color: rgb(255, 0, 0);">
md_0_1.log md_0_1.edr</span><br>
<br>
-------------------------------------------------------<br>
Program mdrun, VERSION 4.5.3<br>
Source code file: ../../../gromacs-4.5.3/src/gmxlib/checkpoint.c, line: 2139<br>
<br>
Fatal error:<br>
File appending requested, but only 1 of the 3 output files are present<br>
For more information and tips for troubleshooting, please check the GROMACS<br>
website at <a href="http://www.gromacs.org/Documentation/Errors" target="_blank">http://www.gromacs.org/Documentation/Errors</a><br>
<br>
<br>
The two files which can not be found were located in the same directory with 'traj.xtc', and why they can not be found by gromacs?<br></div></div></blockquote><div>Maybe they are not readable? Can you look at the log file (e.g. using "less")?</div>
<div><br></div><div>Roland</div><div> </div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div style="line-height: 1.7; color: rgb(0, 0, 0); font-size: 14px; font-family: arial;">
<br>
Thanks and best regards,<br>
Xianqiang<br><font color="#888888">
<br>
<br>
<div>--<br>
<span style="font-family: Arial,Helvetica; line-height: normal;">
<div><span style="font-family: Arial,Helvetica; line-height: normal;">Xianqiang Sun</span></div>
<div><span style="font-family: Arial,Helvetica; line-height: normal;"><br>
</span></div>
<div>Email: <a href="mailto:xianqiang@theochem.kth.se" target="_blank">xianqiang@theochem.kth.se</a></div>
Division of Theoretical Chemistry and Biology <br>
School of Biotechnology <br>
Royal Institute of Technology<br>
S-106 91 Stockholm, Sweden</span> </div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309<br>
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