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4244d2e6cd
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silence compiler warnings about unused parameters and variables
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2023-01-19 08:56:54 -05:00 |
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c9ae41246d
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Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
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2023-01-15 16:05:36 -06:00 |
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959b9c220f
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Cleaned up unused member functions and hd_balancer calls
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2022-11-07 15:49:37 -06:00 |
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a3cc0e8432
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Reverted the block size tuning, which caused bugs for low atom counts (will revisit later)
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2022-11-04 13:45:59 -05:00 |
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00f46120c7
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Removed max_cus() from Device, used device->gpu->cus() instead
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2022-10-07 15:50:30 -05:00 |
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6b9e83fe20
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Added timing for the induced dipole spreading part, computed the block size to ensure all the CUs are occupied by the fphi_uind and fphi_mpole kernels
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2022-10-06 15:03:58 -05:00 |
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2ef6a59c0a
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Merge branch 'develop' into amoeba-gpu
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2022-10-01 00:38:24 -05:00 |
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9a1f23a079
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Cosmetic changes and cleanup
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2022-09-30 17:32:25 -05:00 |
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1d75ca3b20
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Moved precompute() out of the terms in amoeba and hippo, to be involed in the first term in a time step: multipole for amoeba and repulsion for hippo
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2022-09-30 16:31:13 -05:00 |
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e6d2582642
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Updated fphi_mpole, renamed precompute_induce to precompute_kspace
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2022-09-28 15:08:18 -05:00 |
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785131932c
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Added fphi_mpole in amoeba/gpu, fixed a bug in the kernel when indexing grid
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2022-09-20 13:58:17 -05:00 |
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caa66d904e
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Cleaned up GPU lib functions
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2022-09-18 15:54:12 -05:00 |
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f9f777b099
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Refactored precompute_induce to overlap data transfers with kernel launches
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2022-09-18 15:09:26 -05:00 |
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62ecf98cda
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Enabled fphi_uind in hippo/gpu, really need to refactor hippo and amoeba in the GPU lib to remove kernel duplicates
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2022-09-16 14:47:16 -05:00 |
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880f20c285
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Cleaned up kernels
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2022-09-15 15:29:14 -05:00 |
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9c4d3db558
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Cleaned up and converted arrays to ucl_vector of numtyp4
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2022-09-13 16:48:39 -05:00 |
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31047b4a31
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Removed mem alloc in precompute_induce, used buffer for packing, and switched to using ucl_vector
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2022-09-13 12:53:48 -05:00 |
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7f4efa380a
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Re-arranged memory allocation for cgrid_brick, some issues need to be fixed
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2022-09-11 18:58:34 -05:00 |
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c58343b2e2
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Cleaned up debugging stuffs, need more refactoring and add to hippo
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2022-09-09 13:50:41 -05:00 |
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b72b71837e
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Moved first_induce_iteration in induce() to the right place
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2022-09-09 13:34:57 -05:00 |
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4b8caac727
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Made some progress with fphi_uind in the gpu pair style
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2022-09-09 12:14:36 -05:00 |
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a0af9627e5
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Fixed memory bugs with device array allocations
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2022-09-06 16:19:17 -05:00 |
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21b7fb2fcf
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Exposing fphi_uind to the gpu pair style, still keeping the part not ready though
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2022-09-02 14:55:20 -05:00 |
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cad7e1b364
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Moved fphi_uind up to BaseAmoeba
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2022-09-02 10:18:59 -05:00 |
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aac264f2e2
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Working on the fphi_uind kernel and array allocations
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2022-08-30 23:40:04 -05:00 |
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c5c3c697df
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Adding fphi_uind kernel, working on the arrays allocation
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2022-08-29 00:13:30 -05:00 |
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9e7bbad4d4
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Working on fphi_uind in the GPU lib
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2022-08-27 13:19:52 -05:00 |
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b160460dcc
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Added preprocessors to comment out cufft entirely for now
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2022-08-26 12:55:46 -05:00 |
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f4a90c62c0
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First attempt to port the forward FFT in the k-space induce term to the GPU, not working yet
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2022-08-23 15:42:05 -05:00 |
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28dabb9687
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Cleaned up unused variables in the amoeba kernels, made room for convolution gpu
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2022-08-16 15:37:49 -05:00 |
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46b8b00a4f
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Working on fft on the device
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2022-08-15 15:51:43 -05:00 |
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538aa13693
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Only transfer data that is needed for umutual2b; allowed convolution and kspace term umutual1 to be overridden by the gpu counterparts
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2022-08-10 16:21:30 -05:00 |
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66ee2bf989
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Cleaned up
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2022-07-14 11:01:30 -05:00 |
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0c44bd1086
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Rearranged the order of real-space and kspace part of ufield0c(), delayed device-host transfer from umutual2b() to overlap with kspace part
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2022-07-08 14:45:31 -05:00 |
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79fbbd4f33
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Cleaned up the API of amoeba and hippo to remove unncessary arguments
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2021-10-04 14:40:58 -05:00 |
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5a6426bf96
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Only transfer data arrays that are needed in each kernel
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2021-10-02 00:56:15 -05:00 |
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f4d3d3a2b5
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Gradually cleaned up and removed redundancy in amoeba and hippo
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2021-10-02 00:09:53 -05:00 |
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f126f785a4
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Removed duplicates in the amoeba kernels
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2021-10-01 10:19:17 -05:00 |
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3328ac0df2
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Attempted to remove some redundancy in data transfers in the amoeba kernels; keeping HIPPO independent of AMOEBA for now
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2021-10-01 09:58:21 -05:00 |
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01381b7f54
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Fixed bugs in the repulsion kernel, now working correctly with the double precision mode
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2021-09-29 11:57:25 -05:00 |
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6286a119b3
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Removed precompute() in hippo
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2021-09-28 23:12:07 -05:00 |
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98a2b67292
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Changed to the API of BaseAmoeba to reduce duplicates in hippo
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2021-09-28 17:39:55 -05:00 |
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b874feb127
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Removed trailing spaces
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2021-09-28 17:28:33 -05:00 |
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f8bc091cb8
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Kept working on the multipole real-space term of hippo
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2021-09-25 13:17:06 -05:00 |
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78ef0d631f
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Working on the multipole real-space term of hippo
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2021-09-25 12:25:34 -05:00 |
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d77d5b7f0a
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Added classes for hippo/gpu, refactored BaseAmoeba and made room for the dispersion real-space term in hippo
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2021-09-21 15:40:06 -05:00 |
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a2fd784034
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Added the dispersion real space term, which is for HIPPO.
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2021-09-21 10:55:38 -05:00 |
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42034bd1c9
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Fixed bugs for undefined tagint and ucl_powr ambiguity in kernels for OpenCL builds
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2021-09-20 12:48:29 -05:00 |
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5d801e985f
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More cleanup
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2021-09-17 23:24:23 -05:00 |
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f5713a52b3
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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
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2021-09-17 16:39:57 -05:00 |
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