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
6293da7661
Cleaned up a bit
2021-09-16 17:30:56 -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
76794bef58
Removed some of the debugging stuffs
2021-09-13 01:16:42 -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
4a75a9bdd2
Removed dfield0c from ameoba/gpu (no need to override this one)
2021-09-09 14:47:29 -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
be5aa46df8
Re-arranged the binsize call from the GPU lib in Atom so that the box bounds and bininv[xyz] are computed on the CPU side intact
2021-09-03 17:32:41 -05:00
8f5f65e68d
Declared virtual to relevant functions in PairAmoeba, added the overridden versions in PairAmoebaGPU
2021-09-03 16:42:58 -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
745c7089f0
Temporarily commented out the section in the Atom class where FixGPU finds the optimal bin size. This section makes ev_tally4() in Angle different from CPU-only runs, even with a single command "package gpu 1" without any gpu pair style. Need more effort to understand why.
2021-09-03 01:00:29 -05:00
7e0c77f1cb
Added fallback flags to indicate which terms are ready from the GPU lib
2021-09-01 14:51:36 -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
5ffae6ed23
Limited to neigh yes for amoeba/gpu for now
2021-08-30 09:14:46 -05:00
03a96521a3
Merge latest chages from branch 'amoeba' into amoeba-gpu
2021-08-26 16:22:28 -05:00
115d8d7c44
update Tinker conversion tool
2021-08-26 15:12:02 -06:00
29d5505f43
remove debug line
2021-08-26 15:10:59 -06:00
c0b31c4384
remove unneeded file
2021-08-26 15:10:10 -06:00
9f46071226
fix example problems
2021-08-26 15:09:27 -06:00
42048ee73f
Activated the fix store/state commands in one of the example input scripts
2021-08-26 11:23:21 -05:00
6a998fcb8e
Added fix store/state commands to the example input scripts
2021-08-26 11:17:49 -05:00
88f3dd334c
Some changes in PPPMGPU due to the API changes in the GridComm class
2021-08-26 09:35:43 -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
db92844228
Added recent changes to FixGPU to enable newton_pair on
2021-08-25 23:22:23 -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
9c095e8d76
new AMOEBA package
2021-08-25 16:29:22 -06:00
bed13d9c63
simply example scripts
2021-08-25 14:09:58 -06:00
b2b807f9b9
initial version of AMOEBA/HIPPO force field files
2021-08-25 13:53:31 -06:00
25d9d5dfff
Merge pull request #2895 from rbberger/python_coverage_fix
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Use .coveragerc to configure Python coverage reporting
2021-08-24 14:07:23 -04:00
8dd2428294
Merge pull request #2891 from akohlmey/collected-small-changes
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Collected small changes and bug fixes
2021-08-24 13:34:20 -04:00
0bb26ff296
make fix qeq/reaxff/kk consistent with REAXFF package version
2021-08-24 12:13:06 -04:00
