GAMESS + LIBCCHEM + NVIDIA : Read ongoing output file

Accelerated Computing NGC GPU Cloud Container: HPC
1
  • [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

2

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: GPU-optimized AI, Machine Learning, & HPC Software | NVIDIA NGC.

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

3

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

4

David,
If you wish to persist changes you may want to investigate the use of the Docker commit command: docker commit | Docker Documentation .

Best,
Adam