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
973b46a907
Attempted to resolve the memory access runtime errors when acquiring single and mixed precision arrays from the GPU lib
2023-01-16 10:12:42 -06:00
2f1f7ee0fa
Cleaned up code
2022-11-03 23:45:40 -05:00
e6d2582642
Updated fphi_mpole, renamed precompute_induce to precompute_kspace
2022-09-28 15:08:18 -05:00
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
356c46c913
Replaced mem allocation/deallocation inside moduli() with using member variables and mem resize if needed
2022-09-18 16:28:30 -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
880f20c285
Cleaned up kernels
2022-09-15 15:29:14 -05:00
9c4d3db558
Cleaned up and converted arrays to ucl_vector of numtyp4
2022-09-13 16:48:39 -05:00
7f4efa380a
Re-arranged memory allocation for cgrid_brick, some issues need to be fixed
2022-09-11 18:58:34 -05:00
5e59c95be4
Moved temp variables inside loops
2022-09-10 02:45:06 -05:00
363b6c51d0
Used local arrays and re-arranged for coalesced global memory writes
2022-09-10 02:31:39 -05:00
c58343b2e2
Cleaned up debugging stuffs, need more refactoring and add to hippo
2022-09-09 13:50:41 -05:00
4b8caac727
Made some progress with fphi_uind in the gpu pair style
2022-09-09 12:14:36 -05:00
a0af9627e5
Fixed memory bugs with device array allocations
2022-09-06 16:19:17 -05:00
cad7e1b364
Moved fphi_uind up to BaseAmoeba
2022-09-02 10:18:59 -05:00
aac264f2e2
Working on the fphi_uind kernel and array allocations
2022-08-30 23:40:04 -05:00
c5c3c697df
Adding fphi_uind kernel, working on the arrays allocation
2022-08-29 00:13:30 -05:00
28dabb9687
Cleaned up unused variables in the amoeba kernels, made room for convolution gpu
2022-08-16 15:37:49 -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
5dab809522
Flipped force sign in polar_real, made sure that multipole_real is true for precompute() to be invoked, ubdirect2b() is segfault and needs work
2022-07-04 01:38:22 -05:00
f4900d131a
Working on the multipole term on the gpu side, incorrect virials
2022-07-01 16:26:25 -05:00
0f0f6a51de
Renamed sp_polar to sp_amoeba, and replaced special_wscale with special_hal for amoeba
2021-10-02 16:02:44 -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
b874feb127
Removed trailing spaces
2021-09-28 17:28:33 -05:00
e80eea56ba
Added udirect2b and umutual2b for hippo
2021-09-28 14:59:39 -05:00
bebef18495
Cleaned up and minor changes
2021-09-21 23:46:21 -05:00
a2fd784034
Added the dispersion real space term, which is for HIPPO.
2021-09-21 10:55:38 -05:00
42034bd1c9
Fixed bugs for undefined tagint and ucl_powr ambiguity in kernels for OpenCL builds
2021-09-20 12:48:29 -05:00
4e88cd158e
Fixed bugs with _tep and _fieldp to allow mixed-precision builds, being defensive with acctyp for these variables
2021-09-20 11:38:50 -05:00
0228867d8e
Added the dispersion real space kernel and transfer special coeffs to the device
2021-09-19 23:40:43 -05:00
1166845fcf
Prepared data structure for the dispersion real-space term
2021-09-18 10:22:22 -05:00
78045d8f76
Cleaned up debugging stuffs and unused variables
2021-09-17 23:13:51 -05:00
f5713a52b3
Added another kernel to accumulate forces, energies and virial on the device (similar to the tersoff kernels) as multiple kernels all added to those quantities; also only copy answers back to the host in the last kernel in a time step; cleaned up debugging messages
2021-09-17 16:39:57 -05:00
2e6df83b9b
Fixed bugs in the multipole real-space part on the GPU; separately multipole real and polar real work correctly (along with udirect2b and umutual2b), but
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together they are conflicting due to the use of ans to copy forces back from device to host. The other 2 kernels (induce part) do not touch forces and energies.
2021-09-17 15:24:36 -05:00
d926705950
Short neighbor list for multipole real-space should be built with off2_mpole
2021-09-17 01:32:00 -05:00
003bebd31e
Working on the multipole real-space term, not ready yet
2021-09-17 01:19:33 -05:00
bc665999d5
Fixed bugs with the umutual2b kernel, now the field and fieldp seems correct
2021-09-13 01:11:03 -05:00
edd76733a1
Working on umutual2b, tdipdip are correct, but incorrect results for field and fieldp
2021-09-12 00:51:48 -05:00
c765861851
Cleaned up and re-arranged the functions to reflect the order of calling in a time step
2021-09-11 01:00:58 -05:00
7f5a82dc54
Switched to the short neighbor list implementation in the pre-10Feb21 version (the recent version enforces tpa = 1 for short nbor)
2021-09-11 00:34:43 -05:00
4ebe5833d3
Working on short nbor list for the amoeba kernels (based on what has been done with tersoff and ellipsod, nbor dev_packed needs to be allocated properly)
2021-09-10 16:51:16 -05:00
a22923aee2
Added the API for the umutual kernel, needs work for storing the tdiptdip array
2021-09-09 17:22:09 -05:00
