[gmx-users] grompp Input/Output Error

[Peter Nash]

Hey,

I'm a new GROMACS user using 4.5.1... I'm working through whatever tutorials
I can find to learn the program.  I'm having major problems using grompp...
No matter which tutorial I'm working through, when I run the program to
create a .trp file, I get an input/out error message.

I'm going to use the offical Water demo as an example.  I have the conf.gro
, spc216.pdb, topol.top, and grompp.mdp files in the default directory.  I
run grompp using the following command line from within the directory with
the necessary input files:

/home/[usr]/bin/gromacs/bin/grompp -v -f grompp.mdp -c conf.gro -p topol.top
-o topol_full.tpr

I've also tried running it without the -v tag... Just to experiment.  When I
enter the above command, I get the following output in the terminal:




Ignoring obsolete mdp entry ‘title’
Ignoring obsolete mdp entry ‘cpp’
Ignoring obsolete mdp entry ‘domain-decomposition’
Replacing old mdp entry ‘unconstrained-start’ by ‘continuation’
Ignoring obsolete mdp entry ‘dihre-tau’
Ignoring obsolete mdp entry ‘nstdihreout’
Ignoring obsolete mdp entry ‘nstcheckpoint’
Sorry couldn’t backup mdpout.mdp to ./#mdout.mdp.1#


Program grompp, VERSION 4.5.1
Source code file: futil.c, line: 459

File input/output error:
mdout.mdp

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors




I'm not sure why the program is having an issue here since I'm following the
manual exactly. I also get a similar error whenever I try to run grompp
using any other .mdp file as well... No idea what the program is telling me,
either.

If anyone could give me input on this error, I'd greatly appreciate it.
Thank you!
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