Daniel Wiczew

[CUDA][Optimization] OpenMM Optimization on H100

1

I am creating this issue to track the optimization process of OpenMM on NVIDIA H100 GPUs. This will help document what needs to be optimized and what has already been...

`BIGNUMA` and `NUM_THREADS>256` on 2×192-core AmpereOne (AArch64)

3

Hi, I’d like clarification on using OpenBLAS on a 2×192-core AmpereOne (384 cores total), AArch64 Linux. Planned build: ```bash make TARGET=ARMV8 USE_OPENMP=1 NUM_THREADS=384 BIGNUMA=1 ``` Docs mention a default 256-core...

Fix OpenMP memory leak and segfault in fragment Hessian diagonalization

4

This commit resolves a segmentation fault and massive memory consumption in the GFN-FF fragment Hessian diagonalization (`frag_hess.f90`). The original implementation used a large automatic array `hess_mask` (size 3N x 3N)...

Add NBFIX to Amber forcefield to the xml

4

I wanted to add NBFIXes to the Amber force field XML files. Is adding them within `` is sufficient (since there is no `` by default in the Amber XMLs)?...