No
Yes
View More
View Less
Working...
Close
OK
Cancel
Confirm
System Message
Delete
My Schedule
An unknown error has occurred and your request could not be completed. Please contact support.
Scheduled
Scheduled
Wait Listed
Personal Calendar
Speaking
Conference Event
Meeting
Interest
There aren't any available sessions at this time.
Conflict Found
This session is already scheduled at another time. Would you like to...
Loading...
Please enter a maximum of {0} characters.
{0} remaining of {1} character maximum.
Please enter a maximum of {0} words.
{0} remaining of {1} word maximum.
must be 50 characters or less.
must be 40 characters or less.
Session Summary
We were unable to load the map image.
This has not yet been assigned to a map.
Search Catalog
Reply
Replies ()
Search
New Post
Microblog
Microblog Thread
Post Reply
Post
Your session timed out.
This web page is not optimized for viewing on a mobile device. Visit this site in a desktop browser to access the full set of features.
2019 GTC San Jose

S9277 - OpenACC-Based GPU Acceleration of Chemical Shift Prediction

Session Speakers
Session Description

The chemical shift of a protein structure offers a lot of information about the physical properties of the protein. Being able to accurately predict this shift is essential in drug discovery and in some other areas of molecular dynamics research. But because chemical shift prediction algorithms are so computationally intensive, no application can predict chemical shift of large protein structures in a realistic amount of time. We explored this problem by taking an algorithm called PPM_One and ported it to NVIDIA V100 GPUs using the directive-based programming model, OpenACC. When testing several different protein structures of datasets ranging from 1M to 11M atoms we observed ~45X average speedup between the datasets and a maximum of a 61X speedup. We'll discuss techniques to overcome programmatic challenges and highlight the scientific advances enabled by the model OpenACC.


Additional Information
Computational Biology/Chemistry
Computational Biology/Chemistry
Software
Intermediate technical
Talk
50 minutes
Session Schedule