moldyn02 error reading TEMP/grad

[Jayashree Nagesh]

Hi,

In running adiabatic dynamics, I find that some trajectories stop with the following error in the DEBUG/runnx.error file:

end-of-file during read, unit 10, -custom-path/TEMP/grad

and the trajectory's moldyn.log finishes with:

Finished moldyn02 with ERROR

I notice that the printout under run-g09.pl //// GRAD has zeros for all atoms for this last time step. Any idea how I can troubleshoot this? I understand the grad output is from G09 right?

Thanks,
Jayashree

[Rachel Crespo-Otero]

Hello Jayashree, 

Could you please send me your files to take a look? In particular the TEMP/gaussian.log. 

Best Regards, 

Rachel 

[Jayashree Nagesh]

Hi Rachel,

Thanks for pointing me to that file! It looks like it might be a problem with G09 accessing a deleted input file in the local gaussian scratch directory. I have seen this error before, and let me restart the dynamics and see if the error goes away. The last few lines in gaussian.log are as follows:

 Internal input file was deleted!
 Error termination via Lnk1e at Sat Jan 17 08:17:18 2015.

I have seen this error in some of other non-newton-x runs, when I submit a large number of G09 runs in a pbs environment.  I will update you on this error soon. If you have seen this error too, and know it to be due to a reason not mentioned here, let me know!

Sincerely,
Jayashree

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[Rachel Crespo-Otero]

It seems to be a problem with gaussian. Are you reading the checkpoint file? 

On Saturday, 17 January 2015 18:38:44 UTC, Jayashree Nagesh wrote:

[Jayashree Nagesh]

I do not read the checkpoint file in any program other than in Newton-X. I restarted some of the trajectories that terminated with the internal input file error, and they seem to be running ok. So far it does look like G09 unable to find the file in the local scratch directory.

Jayashree

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