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
...
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
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
1c5d235f12
Working on the field and fieldp values from GPU back to the host for dfield0c
2021-09-07 16:15:08 -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
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
