- Email: Mark.J.Abraham@gmail.com
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- Last connection: 03/26/2020
- 02:26 PM GROMACS Task #3446: apply maintainability updates across all GPU kernels
- The first point is partly done already - see pme_gpu_program.cl
- 05:22 PM GROMACS Revision ff4fcb63: Fix unused variable in PME OpenCL kernel
- This is only found when clang is the device compiler.
Also fixed some Doxygen there
- 03:39 PM GROMACS Revision 3f1cf350: Simplify PME GPU constants
- The values dependent on threadsPerAtom are now computed directly
from a class enum value, rather than indirectly from...
- 07:56 AM GROMACS Bug #3444: do_dssp does not work(gmx 2020 and 2020.1)
- Can you share an input that works, e.g. with 2019.x please?
- 08:33 AM GROMACS Bug #3442: continuing mdrun with -deffnm and pulling does not work
- Or keep what decentralization exists and have mdrun call the modules to update their filename expectations
- 09:11 AM GROMACS Revision e85f9450: Move testing code to test directory
- This should not add bulk to libgromacs
Also decoupled some headers from unnecessarily depending on other
- 10:35 AM GROMACS Revision fa5c870e: Require padded atom data for PME GPU
- The unpadded case doesn't work and is hard-coded not to run, so we
should remove it.
The constant c_usePadding has b...
- 11:27 PM GROMACS Revision fa6862b5: Consolidate PME GPU spline infrastructure
- This functionality isn't utility
- 03:09 PM GROMACS Feature #3395: Consider scripted composition of Dockerfiles
- Agree the tag makes sense to use to express version. My original choice was based upon ignorance of common practice.
- 07:16 PM GROMACS Revision 8e96ac77: Simplify compiling GPU code for tests
- Documented and extended gmx_add_gtest_executable to let us annotate
which source files may need special treatment for...
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