5d801e985f
More cleanup
2021-09-17 23:24:23 -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
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
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
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
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
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
8af6e58a7f
Fixed a bug with the eam kernel for screening out pairs that are excluded by the pair style (when eam is a sub-style in pair hybrid)
2021-05-19 10:56:51 -05:00
5dbf9f754e
Merge branch 'master' into eam-gpu
2021-05-18 14:19:39 -04:00
5591b0f33d
Merge branch 'master' into smooth-gpu
2021-05-11 23:59:14 -04:00
442a829b1e
changed author
2021-05-12 00:40:38 +03:00
5865ced9c7
minor change
2021-05-12 00:25:51 +03:00
d3186b74f7
updated
2021-05-12 00:14:27 +03:00
5b8763c471
Merge branch 'lammps:master' into smooth-gpu
2021-05-11 22:22:33 +03:00
a687868c69
finalize available GPU hardware introspection functions
2021-05-10 16:34:27 -04:00
fbdcfb2f72
preliminary interface to detect whether a viable GPU is present
2021-05-10 09:16:51 -04:00
299ad3b37d
work around bogus device overhead info in OpenCL
2021-05-08 23:43:15 -04:00
b3083f1982
Fixed issue with accessing type2frho array in eam energy kernels
2021-05-07 13:43:58 -04:00
efd6f7b2d0
Fixed issue with accessing type2frho array in eam energy kernels
2021-05-04 23:12:55 -05:00
7c3a7cb2e4
Merge branch 'master' into eam-gpu
2021-05-04 23:05:29 -05:00
b4a70880d9
Merge pull request #2745 from rbberger/gpu_updates
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Updates to the GPU package
2021-04-30 19:32:44 -04:00
6029445ab5
Fix tagint datatype with LAMMPS_BIGBIG in OpenCL
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The previous version was trying to use 16 byte integers.
2021-04-30 12:01:56 -04:00
