- Update to 4.6
New features
- New Verlet non-bonded scheme which, by default, uses exact cut-off's
and a buffered pair-list.
- Multi-level hybrid parallelization (MPI + OpenMP + CUDA):
full OpenMP multithreading with the Verlet scheme;
- OpenMP mulitthreading for PME-only nodes with the group scheme;
native GPU acceleration using CUDA (supporte NVIDIA hardware).
- New x86 SIMD non-bonded kernels for the usual cut-off scheme, called
group scheme and the new verlet scheme, use x86 SIMD intrinsics (no
more assembly code):
SSE2
SSE4.1
AVX-128-FMA (for AMD Bulldozer/Piledriver)
AVX-256 (for Intel Sandy/Ivy Bridge)
- Automated OpenMP thread count choice to use all available cores.
- Automated CPU affinity setting: locking processes or threads to cores.
- Automated PP-PME (task) load-balancing: balancing non-bonded force and
PME mesh workload when the two are executed on different
compute-resources (i.e CPU and GPU or different CPUs). This enables
GPU-CPU and PP-PME process load balancing by shifting work from the
mesh to the non-bonded calculation.
- PPPM/P3M with analytical derivative at the same cost and with the same
features as PME.
- New, advanced free energy sampling techniques.
- AdResS adaptive resolution simulation support.
- Enforced rotation ("rotational pulling")
- Build configuration now uses CMake, configure+autoconf/make no longer
supported. (The CMake build system features with a lot of automation
and cleverness under the hood and we know that the it might not always (forwarded request 150931 from kwk)