GROMACS 2026.2 のリリースノート¶

このバージョンは、2026年TODOにリリースされました。これらのリリースノートは、以前の2026.1バージョン以降に|Gromacs|で発生した既知の問題を修正するために行われた変更を文書化しています。また、2025.4およびそれ以前のすべての修正も含まれており、これらは：ref:`release-notes`で説明されています。

mdrunが誤った動作をする問題を修正¶

Fixed PME mixed mode with spread/gather on GPU and FFT and solve on CPU¶

With PME mixed mode, mdrun would exit with an error about infinite energies or with a CUDA error.

Issue 5336

Fixed a RuntimeError within the NNPot interface¶

Fixed a "RuntimeError: Global alloc not supported yet" when running GPU inference on certain NNP models (e.g. Nutmeg) within the NNPot interface.

Issue 5586

Correctly restore deltaH history from a checkpoint¶

Was reset to zero. This would only affect results when continuing from a checkpoint that was written at a step that is not a multiple of nstdhdl.

Issue 5584

`gmx` ツールに関する修正¶

Better error reporting in `gmx x2top`¶

Properly print the filename when a forcefield parsing error is encountered.

Issue 5601

Fixed a selection evaluation issue for numeric expressions¶

Fixed a selection issue that would lead to a crash when a numeric expression would reference a variable derived from a position expression.

Issue 5576

移植性に影響を与える修正¶

Facilitated configuring a oneAPI SYCL build with MKL from oneAPI 2026.0 and newer¶

A configure-time check that MKL can link in a SYCL build referred to a header deprecated in oneAPI 2025.0 that is removed in oneAPI 2026.0. The check now flexibly refers to the new header whenever it exists.

Improved detection of GPU-awareness in MPI¶

Previously, GROMACS could fail to detect that the MPI library has extensions to query its GPU support, necessitating the use of GMX_FORCE_GPU_AWARE_MPI=1 environment variable. Cray MPICH 9 with ROCm was affected.