January 22nd, biweekly GROMACS developer meeting - morning edition

Developers discussions
1

Dear all,

Next GROMACS developer meeting will be Wednesday, January 22, 2025 10:00 AM on zoom.

If there are any specific topics you wish to discuss, just answer to this post. So, everybody else interested can join and contribute to the discussion. :)

When 2025-01-22 at 11:00 CET

Where: Join our Zoom Meeting (magic link)

Meeting ID: 692 7708 9234
Password: gmxdevs

Join by SIP:
69277089234@zoom.nordu.net

2

Please add topics that you would like to discuss on the meeting in the list below :

  • Update in Interpolated Mechanics in GROMACS using the MD Module. Sowon Kim (KAIST) and Juan de Gracia (PDC-KTH)
  • Implementing FEP calculations on GPUs - Issue #4802. Yiqi Chen, research scientist at MetaX Technology,
  • <very brief description of the topic, and link to information on the ideas or to the issue> < who you are>

The meeting agenda will be finalized the Tuesday before the call

Note this is a wiki post: Everybody in the developer category can edit!
To be able to post on the developers category, you need to member of the forum and send a request to join the GROMACS developers group (using the following link

3

Dear all,

Next GROMACS developer meeting will be tomorrow Wednesday, January 22, 2025 10:00 AM
Meeting agenda:

  • Welcome and update on call structure (Alessandra)
  • Update in Interpolated Mechanics in GROMACS using the MD Module. Sowon Kim (KAIST) and Juan de Gracia (PDC-KTH)
  • Implementing FEP calculations on GPUs - Issue #4802. Yiqi Chen, research scientist at MetaX Technology

We generally reserve in total 20 min for each topic presentation and discussion. We suggest to use 5-10 min to present the problem and focus on a question that you want to address.
After the call, we invite today topic presenters, @juandegracia and @YiqiChen, post in this topic some notes about the topic discussion to keep track of the discussion.

Below zoom details

See you tomorrow

When 2025-01-22 at 11:00 CET

Where: Join our Zoom Meeting (magic link)

Meeting ID: 692 7708 9234
Password: gmxdevs

Join by SIP:
69277089234@zoom.nordu.net

4

Summary of IM implementation:
The implementation is already working and showing good results.
The code will be announced as a third party contribution.

5

Summary of FEP-on-GPU Implementation:

  • The GPU-resident version on Nvidia A100 is 2.5x faster than the current FEP-on-CPU approach.

  • Validation results show that FEP results computed on GPU are numerically precise.

  • Please check Issue #4802 and Merge Request !4804 for updates on the merging progress.