GROMACS development

10/13/2018

12:05 AM GROMACS Revision 85b8ed21: Add and enable PME OpenCL

PME OpenCL kernels (spread, gather, solve) are added.
PmeGpuContext is taught to compile them. PME with OpenCL
is ena...

08/27/2018

12:31 PM GROMACS Revision bfeace90: Prepare pme-gpu-types.h for OpenCL

DeviceBuffer fields are hidden from the future OpenCL
device compilation with a macro. Struct fields are reordered
to...

07/30/2018

05:53 PM GROMACS Revision dee2ffc7: Remove hardcoded warp_size == 32 assumption from PME GPU

The PME OpenCL host code now queries the warp_size aka max
execution width from the device. The CUDA/unit test handli...

06/25/2018

03:12 PM GROMACS Revision efc5b167: Move vectype_ops.clh into gpu_utils

OpenCL compilation now uses gpu_utils as an include directory in source.
All the OpenCL sources are still installed i...

03:11 PM GROMACS Revision e553d9bc: Move the PME GPU kernel launch functions into pme-gpu-internal.cpp

Change-Id: Iafd464a94aa12eb9c9743e3c3fae307208f2a3dd

06/14/2018

08:44 AM GROMACS Revision abb0e3c6: Ensure PME with OpenCL does not attempt to pin

Host-only memory pinning was designed with CUDA in mind, while OpenCL
requires managing both host and device memory b...

06/07/2018

01:17 PM GROMACS Revision 1abb5f54: Compile most of PME GPU host code with OpenCL

Change-Id: Ifca008ac44e345cc6ab87a3b7bd6d5694385a082

05/31/2018

08:53 PM GROMACS Revision bfda3898: Merge pme.cu into pme-gpu-internal.cpp

All the code is moved as is, only the includes change.
Change-Id: I96590c411718b3bff912b08ac9ee09bd681a6b64

06:14 PM GROMACS Revision 29cb20e8: PME OpenCL 3D FFT transform is implemented, using clFFT

This is not yet used but already compiled.
Refs #2536
Change-Id: I49d47ce1ca2bfe75759e757259371289a18a584c

05:14 PM GROMACS Task #2537 (New): Simplify PME solve reduction

Solve reduction (7 energy/virial components) in PME CUDA/OpenCL is written in a rather contrived way, and can be rewr...