[gmx-users] MDRun -append error

xianqiang xianqiangsun at 126.com
Wed Nov 16 22:11:14 CET 2011

 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?

Thanks and best regards,


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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