[gmx-users] MDRun -append error

[xianqiang]

Hi Roland,

Thanks for your reply. My log files are located in the same directory with ''traj.xtc', and the log files are readable by gromacs.

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 '#md_0_1.edr#' 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 '#md_0_1.edr#), gromacs can restart successfully.

Thanks for your reply!
best regards
Xianqiang


--

Xianqiang Sun


Email: xianqiang at theochem.kth.se
Division of Theoretical Chemistry and Biology
School of Biotechnology 
Royal Institute of Technology
S-106 91 Stockholm, Sweden  

在 2011-11-17 09:12:25，"Roland Schulz" <roland at utk.edu> 写道：



On Wed, Nov 16, 2011 at 4:11 PM, xianqiang <xianqiangsun at 126.com> wrote:

 Hi, all

I just restart a simulation with 'mpirun -np 8 mdrun -pd yes -s md_0_1.tpr -cpi state.cpt -append'

However, the following error appears:


Output file appending has been requested,
but some output files listed in the checkpoint file state.cpt
are not present or are named differently by the current program:
output files present: traj.xtc
output files not present or named differently: md_0_1.log md_0_1.edr

-------------------------------------------------------
Program mdrun, VERSION 4.5.3
Source code file: ../../../gromacs-4.5.3/src/gmxlib/checkpoint.c, line: 2139

Fatal error:
File appending requested, but only 1 of the 3 output files are present
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors


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?

Maybe they are not readable? Can you look at the log file (e.g. using "less")?


Roland
 

Thanks and best regards,
Xianqiang



--

Xianqiang Sun


Email: xianqiang at theochem.kth.se
Division of Theoretical Chemistry and Biology
School of Biotechnology 
Royal Institute of Technology
S-106 91 Stockholm, Sweden  








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