37f22c8627
Misc Improvements to GPU Package
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- Optimizations for molecular systems
- Improved kernel performance and greater CPU overlap
- Reduced GPU to CPU communications for discrete devices
- Switch classic Intel makefiles to use LLVM-based compilers
- Prefetch optimizations supported for OpenCL
- Optimized data repack for quaternions
2023-03-05 21:03:12 -08:00
adf43d7fee
Fixed the issues with some OpenCL implementation to avoid errors casting changing the pointer address spaces
2023-01-25 00:02:25 -06:00
8e79e2efa5
More cleanup, fixed bugs with hippo fphi kernels for mixed precision
2023-01-23 00:18:42 -06:00
658328dd9d
Added a note in the amoeba doc page on the not-yet resolved issue with integrated GPUs, removed commented out and debugging stuffs in the AM/HP kernels
2023-01-22 17:24:15 -06:00
166701f13a
Fixed missing commas in the argument list of the macros in amoeba and hippo cu files, added amoeba_convolution_gpu.cpp and .h to the source file list in GPU.cmake
2022-09-23 11:53:09 -05:00
785131932c
Added fphi_mpole in amoeba/gpu, fixed a bug in the kernel when indexing grid
2022-09-20 13:58:17 -05:00
62ecf98cda
Enabled fphi_uind in hippo/gpu, really need to refactor hippo and amoeba in the GPU lib to remove kernel duplicates
2022-09-16 14:47:16 -05:00
921796a15f
Cleaned up unused variables in the hippo kernels
2022-08-16 16:29:38 -05:00
aad4e417f9
Moved temp variables inside neighbor loops
2022-08-03 12:33:48 -05:00
a54f0b684d
Moved temp variables inside the loop over neighbors
2022-08-03 10:56:52 -05:00
93784f35e3
Added ucl_erfc to the opencl, cuda and hip backends; reverted to using erfc instead of approximation to ensure double-precision matches
2022-07-25 15:34:44 -05:00
675c2d38a3
Flipped sign of forces and virial terms in the hippo kernels
2022-07-05 14:37:26 -05:00
f4d3d3a2b5
Gradually cleaned up and removed redundancy in amoeba and hippo
2021-10-02 00:09:53 -05:00
3328ac0df2
Attempted to remove some redundancy in data transfers in the amoeba kernels; keeping HIPPO independent of AMOEBA for now
2021-10-01 09:58:21 -05:00
ad9d45639e
Fixed bugs with damprep where ucl_powr in mixed precision failed with a negative single-reprecision base
2021-09-29 12:32:08 -05:00
01381b7f54
Fixed bugs in the repulsion kernel, now working correctly with the double precision mode
2021-09-29 11:57:25 -05:00
4be44c386f
Added necessary arguments to the hippo repulsion kernel
2021-09-29 09:40:33 -05:00
6286a119b3
Removed precompute() in hippo
2021-09-28 23:12:07 -05:00
b874feb127
Removed trailing spaces
2021-09-28 17:28:33 -05:00
bf88ab77fa
Cleaned up unused variables in kernel (to be continued)
2021-09-28 15:06:30 -05:00
e80eea56ba
Added udirect2b and umutual2b for hippo
2021-09-28 14:59:39 -05:00
8d54547bc0
Commented out debugging commands in the hippo kernels, added (numtyp) to numerics in hippo_extra, replaced fabs with explicit func
2021-09-28 00:50:33 -05:00
2efd841a7e
Trying to find the difference in the neighbor list build in hippo vs amoeba
2021-09-27 11:35:35 -05:00
7437c98628
Fixed bugs in the polar real kernel in hippo, getting closer..
2021-09-26 09:11:09 -05:00
5193dcf8c5
Working on the polar real-space term of hippo
2021-09-26 00:56:29 -05:00
edbed9c9c9
Fixed bugs in HippoT::compute_dispersion_real and compute_multipole_real to ensure that answers only get copied back from device in the last kernel activated.
2021-09-26 00:13:40 -05:00
f8bc091cb8
Kept working on the multipole real-space term of hippo
2021-09-25 13:17:06 -05:00
78ef0d631f
Working on the multipole real-space term of hippo
2021-09-25 12:25:34 -05:00
e77df80ce2
Working hippo multipole real-space term, added helper functions in a separate file
2021-09-24 16:44:43 -05:00
ad8164dfc0
Fixed bugs in the dispersion real-space term for hippo. NOTE: CPU version filter out neighbors with zero special_disp
2021-09-24 00:21:25 -05:00
2428f1f4d5
Updated hippo kernels
2021-09-22 11:44:41 -05:00
d77d5b7f0a
Added classes for hippo/gpu, refactored BaseAmoeba and made room for the dispersion real-space term in hippo
2021-09-21 15:40:06 -05:00
