[gmx-users] Error in MD Simulation...

Kalyanashis kalyan.chem.in at gmail.com
Sat Feb 15 10:13:41 CET 2014

I have submitted a job for PR MD simulation but I got an error  "Program
mdrun, VERSION 4.6.3 
Source code file: /compile/gromacs-4.6.3/src/gmxlib/checkpoint.c, line: 1619 

File input/output error: 
Cannot rename checkpoint file; maybe you are out of disk space? 
For more information and tips for troubleshooting, please check the GROMACS 
website at http://www.gromacs.org/Documentation/Errors" 
But now free disk space in our cluster is around 60% i.e. 2 TB free space is
I submitted this job for 3 time and got same error and it was submitted for
1 ns simulation but 1st time it was terminated after 232 ps, 2nd time after
358 ps and 3rd time at 688 ps. 
Can please tell me what is the problem and please suggest me a probable
Thanks in advance 

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