GAMESS + LIBCCHEM + NVIDIA : Read ongoing output file

  • [b]How can I track the progress / read the output file of an ongoing calculation in GAMESS-LIBCCHEM from NVIDIA? [/b]

The steps I have followed are in:

  1. https://www.nvidia.com/en-us/data-center/gpu-accelerated-applications/gamess/

In there, there is a command line:

<i>nvidia-docker run -v $(pwd):/results --rm nvcr.io/hpc/gamess:17.09-r2-libcchem -c "cd /workspace/examples && rungms cc-h2co.inp"</i>

But, that command line print an output file only when the calculation has finished.
I want to read the output while the calculation is running and I do not know how.
I am running it on my laptop: i7 + geforce 940m + 12 gb of ram

Hi,
The easiest way is likely to follow the instructions for running GAMESS using the instructions under the “Interactive shell with nvidia-docker” section, available here: https://ngc.nvidia.com/registry/hpc-gamess.

Once you have an interactive shell within the container you’ll need to edit the gms wrapper:

For example open rungms with vim:

vim `which rungms`

And then edit line 124 to look as such:

/workspace/scratch/$JOB |& tee /workspace/$LOGFILE

Now when you run the output will be printed to the screen as well to the log file.

Best,
Adam

Good day Adam,
Thank you for your nice response.
This is what I did:
I entered to the environment, modified the rungms, exit the environment and when I run another input file through docker, nothing happened. I repeat the procedure and I noticed that rungms file is in its original form.
I take opportunity to ask, when can I find the file “F7” when the input contains the command AIMPAC. In scratch folder, I do not find the file with the dat extension.
Thank you in advance,
David

David,
If you wish to persist changes you may want to investigate the use of the Docker commit command: https://docs.docker.com/engine/reference/commandline/commit .

Best,
Adam