<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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<div style="line-height:1.7;color:#000000;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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div style="line-height:1.7;color:#000000;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>