6442e05988
even more define to static constexpr conversions
2024-01-25 02:17:28 -05:00
a6d178194e
use consistent names and capitalization in comments
2023-08-03 10:59:31 -04:00
d6412dc97b
Attempted to resolve issues with switching from acctyp4 to acctyp3 in tep, fieldp since the changes in PR #3675 , noting some changes with Intel OCL PR #3663
2023-07-08 00:50:19 -05:00
d2faf86214
Merge branch 'develop' into bond-harmonic-restrain
2023-03-14 00:41:28 -04:00
17f39d9d2c
rename fix STORE/PERATOM to STORE/ATOM
2023-03-13 22:33:47 -04:00
2627f60a39
fix cut-n-paste error
2023-03-06 08:10:30 -05:00
37f22c8627
Misc Improvements to GPU Package
...
- 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
722e583b59
use available introspection API to get accumulator data type. update name of flag.
2023-01-25 05:22:49 -05:00
e068b14969
make consistent and simplify
2023-01-25 02:56:05 -05:00
c29012e85d
fix segfault from accessing float array as double. use introspection to detect
2023-01-25 02:35:10 -05:00
b206b4d1f6
Fixed bugs with hippo/gpu for single- and mixed- precisions
2023-01-24 23:55:30 -06:00
8786819993
use FFT_SCALAR more consistently to perhaps support single precision FFT some time
...
also, use "override" instead of virtual and add a forgotten virtual
2023-01-24 22:32:40 -05:00
5014e04341
Removed commented out code, ensured that ic_kspace is not nullptr when call precompute_kspace for hippo/gpu
2023-01-24 08:40:08 -06:00
617d70dd1c
Replaced MPI_Wtime() with platform::walltime(), put the low-level timing breakdown inside #if DEBUG_AMOEBA
2023-01-20 14:19:16 -06:00
b59ee8d16c
silence compiler warnings
2023-01-17 03:54:49 -05:00
c9ae41246d
Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
2023-01-15 16:05:36 -06:00
c21f2faa1f
Cleaned up debug statements and unused sections in the amoeba and hippo gpu styles
2023-01-14 20:02:36 -06:00
03e48f2658
Fixed memory leak in hippo/gpu
2023-01-14 19:51:42 -06:00
2f1f7ee0fa
Cleaned up code
2022-11-03 23:45:40 -05:00
2ef6a59c0a
Merge branch 'develop' into amoeba-gpu
2022-10-01 00:38:24 -05:00
1d75ca3b20
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
2022-09-30 16:31:13 -05:00
e6d2582642
Updated fphi_mpole, renamed precompute_induce to precompute_kspace
2022-09-28 15:08:18 -05:00
caa66d904e
Cleaned up GPU lib functions
2022-09-18 15:54:12 -05:00
f9f777b099
Refactored precompute_induce to overlap data transfers with kernel launches
2022-09-18 15:09:26 -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
0c44bd1086
Rearranged the order of real-space and kspace part of ufield0c(), delayed device-host transfer from umutual2b() to overlap with kspace part
2022-07-08 14:45:31 -05:00
78d6df5ba9
Removed temporary arrays in hippo/gpu induce, flipped sign of the viriral terms in torque2force in hippo/gpu
2022-07-06 11:17:08 -05:00
a14f0cfd6c
Merge branch 'amoeba' into amoeba-gpu, update the gpu pair styles with the base class
2022-06-28 12:54:27 -05:00
79fbbd4f33
Cleaned up the API of amoeba and hippo to remove unncessary arguments
2021-10-04 14:40:58 -05:00
f4d3d3a2b5
Gradually cleaned up and removed redundancy in amoeba and hippo
2021-10-02 00:09:53 -05:00
e0f91b96fe
Cleaned up and added necessary comments
2021-09-29 13:07:20 -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
17edd797a7
Adding API for the repulsion term to hippo/gpu
2021-09-28 23:42:04 -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
d27836952a
Fixed a bug in neighbor.cpp to make special_flag consistent between amoeba and hippo (to be 2 instead of 0), that caused missing neighbors with hippo
2021-09-27 16:12:49 -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
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
830b5fa2dd
Started working on hippo/gpu
2021-09-23 09:21:55 -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
