Hello everyone,

I am using BIOVIA Materials Studio 2023 for molecular dynamics simulations of oxygen diffusion in a three-dimensional periodic crosslinked EPDM composite.

My installation shows the following information:

• Materials Studio version: 23.1.0.3829
• MatStudio.exe version: 23.1.0.3124
• ForciteGPU.dll version: 23.1.0.3097
• ForciteGPU.dll timestamp: October 27, 2022
• Windows “Installed apps” only lists BIOVIA Materials Studio 2023 and the x64 Server; it does not show HF1 or Hot Fix 1
• Windows Installer reports no registered patches for either the Materials Studio client or the x64 Server

The GPU workstation uses:

• NVIDIA GeForce RTX 4070 Ti SUPER
• Intel Core Ultra 7 265K
• Windows
• Materials Studio 2023 with the local x64 Server/Gateway

The simulation is a three-dimensional periodic system of approximately 12,000 atoms using COMPASS III. The production calculation is NVT at 353.15 K. Even after reducing the integration time step from 1.0 fs to 0.5 fs, the simulation can run normally for approximately 3 ns and then terminate because of a sudden large energy deviation.

I found the official Materials Studio 2023 HF1 notice describing defect MS-60534:

“When running Forcite simulations on GPUs for 3D periodic systems, atom projections now use double precision to prevent issues with inappropriate atom movements that might sometimes cause large energy deviations.”

I would therefore like to ask:

1. Does version 23.1.0.3829 include Materials Studio 2023 HF1, or is it the original 2023 Golden release?
2. What is the definitive way to verify whether HF1 is installed?
3. Should HF1 appear as a separate Windows Installer patch or installed-program entry?
4. What should the file version and timestamp of ForciteGPU.dll be after installing HF1?
5. Does ForciteGPU.dll version 23.1.0.3097 indicate that the HF1 GPU fix is absent?
6. Could MS-60534 explain a simulation that remains stable for several nanoseconds before suddenly developing a large energy deviation?
7. Until the HF1 status is confirmed, would you recommend running this system on the CPU only?
8. Is there a recommended CPU-versus-GPU validation procedure for determining whether the instability originates from the GPU implementation or from the molecular model/force-field parameters?

I would appreciate confirmation from BIOVIA staff or users who have installed Materials Studio 2023 HF1. If necessary, I can provide the Forcite output file, energy curves, termination message, and detailed file-version information.

Thank you very much.