|
|
a21095fded
|
More cleaning up
|
2021-09-13 13:47:15 -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 |
|
|
|
efe0bf593f
|
Adding the umutual2b kernel, need to create another array for tdipdip on the GPU
|
2021-09-09 15:19:43 -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 |
|
