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
e6fb0e3bd8
small tweaks
2021-09-17 16:51:37 -04:00
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
c0b967054e
Fixed bugs with zero local atoms (similar to what has been done to PPPM interp)
2021-09-16 17:27:44 -05:00
98c1a0178c
Refactored the API so that different off2 values are used for different kernels
2021-09-16 17:14:36 -05:00
5411075cc6
modernize
2021-09-16 07:44:27 -04:00
00e396c921
move misplaced #endif and make code more readable
2021-09-16 07:33:24 -04:00
353b3a2bb3
reformat for increased readability
2021-09-16 07:25:04 -04:00
272badfa7f
small tweaks
2021-09-15 20:14:06 -04:00
7196a295a6
small tweaks from static code analysis
2021-09-15 19:50:52 -04:00
70b09a809d
Bugfix from Trung for crashes in pppm/gpu without local atoms
2021-09-15 17:23:12 -04:00
a21095fded
More cleaning up
2021-09-13 13:47:15 -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
94d6f7219c
Attempted to reduce the memory footprint of the per-atom arrays
2021-09-11 11:22:17 -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
b654f293ee
Working on the umutual2b kernel, the tdipdip values are computed on the fly for now, maybe a seprate neigh list as in the CPU version will be more efficient
2021-09-09 16:52:27 -05:00
efe0bf593f
Adding the umutual2b kernel, need to create another array for tdipdip on the GPU
2021-09-09 15:19:43 -05:00
6f6fd0999c
Both udirect2b and polar_real are working correctly on the GPU
2021-09-09 00:57:21 -05:00
8c5a116d30
Made dfield0c work to compute uind and uinp correctly; need to make sure they are correct for polar_real()
2021-09-08 16:43:33 -05:00
1c5d235f12
Working on the field and fieldp values from GPU back to the host for dfield0c
2021-09-07 16:15:08 -05:00
4e346c2de6
Refactored neighbor list builds and per-atom reallocation parts
2021-09-07 13:05:57 -05:00
7d69a870a4
Reverted the binsize function call from the GPU package in Atom, instead added atom_modify sort with a binsize to ensure matching virial values, enabled the udirect2b kernel, need more work to override dfield0c, and induce() to bypass reverse_comm() for field and fieldp (line amoeba_induce.cpp:111-112)
2021-09-03 13:43:22 -05:00
785a794d39
Added and renamed API to make room for additional kernels (udirect2b only computes the field and fieldp, not accumulating forces, energies, nor virials)
2021-09-01 14:37:11 -05:00
07b60827c4
Working on the udirect2b kernel for the induce real space term, need to add the API for the GPU library
2021-09-01 12:30:41 -05:00
08eb3345af
silence some compiler warnings
2021-08-31 15:11:46 -04:00
2de482f825
Merge pull request #2911 from akohlmey/fix-gpu-package-issues
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Fix minor GPU package issues for the stable release
2021-08-30 13:45:23 -04:00
39d8b239ff
don't report bogus timings
2021-08-29 17:56:47 -04:00
89556f0bcb
Override any OpenCL fast math JIT settings for born/coul/wolf{/cs}/gpu to resolve numerical deviations seen with some OpenCL implementations.
2021-08-28 17:01:58 -07:00
bbb3f35aa3
"int64_t" is defined in stdint.h; must use "long" in OpenCL kernels instead
2021-08-26 22:46:08 -04:00
91317b2879
Added changes to Atom and Device classes for allocation of extra fields and SBBITS15 and NEIGHMASK15
2021-08-26 09:33:20 -05:00
49a81d6fba
silence compiler warnings
2021-08-26 06:30:16 -04:00
e3af1544f1
Merge pull request #2804 from Vsevak/tip4p_fix_types
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Fix atom types handling in the tip4p/gpu kernels
2021-08-26 01:08:19 -04:00
3825fee8e9
Added work on amoeba/gpu, some minor changes to PairAmoeba to allow function overriding in PairAmoebaGPU, added the package AMOEBA to cmake/CMakeLists.txt
2021-08-25 22:57:37 -05:00
92b5b159e5
replace tabs and remove trailing whitespace in lib folder with updated script
2021-08-22 20:45:24 -04:00
94ce07b2de
Merge branch 'lammps:master' into tip4p_fix_types
2021-07-21 14:09:39 +03:00
d982d153f8
Fix conditions for correct results on other types
2021-06-18 18:26:53 +03:00
8fef6a10dd
Fix atom types handling in the tip4p/gpu kernels
2021-06-18 00:52:23 +03:00
8ea9179a00
Correct device pointer datatype in HIP UCL_Const
2021-06-02 15:46:57 -04:00
62423b0c75
Disable new GPU neighbor for HIP
2021-06-02 15:45:06 -04:00
76a472d8b8
Merge pull request #2640 from ndtrung81/eam-gpu
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Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu…
2021-05-27 12:11:13 -04:00
63ecb77303
fix some more URLs
2021-05-24 15:38:27 -04:00
7dee0b0633
Merge branch 'gpu-updates' into eam-gpu
2021-05-24 00:24:04 -04:00
0e1fa44b9d
fix compilation error on latest intel OpenCL compiler due to missing tagint definition
2021-05-22 13:16:31 -04:00
fe93603d15
Merge branch 'eam-gpu' of https://github.com/ndtrung81/lammps into eam-gpu
2021-05-19 10:59:47 -05:00
