|
|
7b6a3c4307
|
remove redundant void arguments
|
2021-10-12 21:17:46 -04:00 |
|
|
|
9cf6b927cb
|
Merge branch 'master' into collected-small-changes
# Conflicts:
# src/REAXFF/fix_reaxff_species.cpp
|
2021-10-11 21:24:11 -04:00 |
|
|
|
124f7760d8
|
Merge branch 'master' into feature/ml-pace-multispecies
|
2021-10-11 07:30:22 -04:00 |
|
|
|
ba44d6aba2
|
must set define to "see" the lammps_open() library function
|
2021-10-09 10:20:47 -04:00 |
|
|
|
dd6e3c1acc
|
avoid variable length array and signed vs. unsigned warnings
|
2021-10-08 20:07:20 -04:00 |
|
|
|
79fbbd4f33
|
Cleaned up the API of amoeba and hippo to remove unncessary arguments
|
2021-10-04 14:40:58 -05:00 |
|
|
|
203b779622
|
also update eigen download for traditional build
|
2021-10-02 23:17:08 -04:00 |
|
|
|
0f0f6a51de
|
Renamed sp_polar to sp_amoeba, and replaced special_wscale with special_hal for amoeba
|
2021-10-02 16:02:44 -05:00 |
|
|
|
5a6426bf96
|
Only transfer data arrays that are needed in each kernel
|
2021-10-02 00:56:15 -05:00 |
|
|
|
f4d3d3a2b5
|
Gradually cleaned up and removed redundancy in amoeba and hippo
|
2021-10-02 00:09:53 -05:00 |
|
|
|
f126f785a4
|
Removed duplicates in the amoeba kernels
|
2021-10-01 10:19:17 -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 |
|
|
|
ad9d45639e
|
Fixed bugs with damprep where ucl_powr in mixed precision failed with a negative single-reprecision base
|
2021-09-29 12:32:08 -05:00 |
|
|
|
01381b7f54
|
Fixed bugs in the repulsion kernel, now working correctly with the double precision mode
|
2021-09-29 11:57:25 -05:00 |
|
|
|
4be44c386f
|
Added necessary arguments to the hippo repulsion kernel
|
2021-09-29 09:40:33 -05:00 |
|
|
|
32049c3484
|
adopt for new multispecies PACE implementation
|
2021-09-29 16:04:09 +02:00 |
|
|
|
17edd797a7
|
Adding API for the repulsion term to hippo/gpu
|
2021-09-28 23:42:04 -05:00 |
|
|
|
b95508125b
|
Adding the repulsion kernel for hippo
|
2021-09-28 23:24:34 -05:00 |
|
|
|
6286a119b3
|
Removed precompute() in hippo
|
2021-09-28 23:12:07 -05:00 |
|
|
|
98a2b67292
|
Changed to the API of BaseAmoeba to reduce duplicates in hippo
|
2021-09-28 17:39:55 -05:00 |
|
|
|
b874feb127
|
Removed trailing spaces
|
2021-09-28 17:28:33 -05:00 |
|
|
|
bf88ab77fa
|
Cleaned up unused variables in kernel (to be continued)
|
2021-09-28 15:06:30 -05:00 |
|
|
|
e80eea56ba
|
Added udirect2b and umutual2b for hippo
|
2021-09-28 14:59:39 -05:00 |
|
|
|
8d54547bc0
|
Commented out debugging commands in the hippo kernels, added (numtyp) to numerics in hippo_extra, replaced fabs with explicit func
|
2021-09-28 00:50:33 -05:00 |
|
|
|
d27836952a
|
Fixed a bug in neighbor.cpp to make special_flag consistent between amoeba and hippo (to be 2 instead of 0), that caused missing neighbors with hippo
|
2021-09-27 16:12:49 -05:00 |
|
|
|
7601001632
|
Fix Colvars output files not written with "run 0"
See:
https://github.com/Colvars/colvars/commit/ff2f0d39ee5
which fixes a bug introduced in:
https://github.com/Colvars/colvars/commit/1e964a542b
The message applies to NAMD, but the logic used in LAMMPS when handling "run 0" is very similar.
The Colvars version string is also updated, however this commit does not
include other changes, such as the following:
https://github.com/Colvars/colvars/pull/419
which were not fully completed before the LAMMPS Summer 2021 finalization.
|
2021-09-27 13:38:30 -04:00 |
|
|
|
2efd841a7e
|
Trying to find the difference in the neighbor list build in hippo vs amoeba
|
2021-09-27 11:35:35 -05:00 |
|
|
|
7437c98628
|
Fixed bugs in the polar real kernel in hippo, getting closer..
|
2021-09-26 09:11:09 -05:00 |
|
|
|
5193dcf8c5
|
Working on the polar real-space term of hippo
|
2021-09-26 00:56:29 -05:00 |
|
|
|
edbed9c9c9
|
Fixed bugs in HippoT::compute_dispersion_real and compute_multipole_real to ensure that answers only get copied back from device in the last kernel activated.
|
2021-09-26 00:13:40 -05:00 |
|
|
|
9da8c932ab
|
make check more obvious
|
2021-09-25 21:33:10 -04:00 |
|
|
|
f8bc091cb8
|
Kept working on the multipole real-space term of hippo
|
2021-09-25 13:17:06 -05:00 |
|
|
|
78ef0d631f
|
Working on the multipole real-space term of hippo
|
2021-09-25 12:25:34 -05:00 |
|
|
|
530912a930
|
detect double precision support according to OpenCL specs (1.2 and later)
|
2021-09-25 07:20:52 -04:00 |
|
|
|
e77df80ce2
|
Working hippo multipole real-space term, added helper functions in a separate file
|
2021-09-24 16:44:43 -05:00 |
|
|
|
42dca75225
|
add check and suitable error message when fp64 is required but not available
|
2021-09-24 12:17:58 -04:00 |
|
|
|
ad8164dfc0
|
Fixed bugs in the dispersion real-space term for hippo. NOTE: CPU version filter out neighbors with zero special_disp
|
2021-09-24 00:21:25 -05:00 |
|
|
|
17ba0d5804
|
possible workaround for some GPU package neighbor list issue
|
2021-09-22 21:47:32 -04:00 |
|
|
|
2428f1f4d5
|
Updated hippo kernels
|
2021-09-22 11:44:41 -05:00 |
|
|
|
9906486578
|
correct paths to downloaded PACE package sources in lib
|
2021-09-22 12:40:19 -04:00 |
|
|
|
bebef18495
|
Cleaned up and minor changes
|
2021-09-21 23:46:21 -05:00 |
|
|
|
d77d5b7f0a
|
Added classes for hippo/gpu, refactored BaseAmoeba and made room for the dispersion real-space term in hippo
|
2021-09-21 15:40:06 -05:00 |
|
|
|
a2fd784034
|
Added the dispersion real space term, which is for HIPPO.
|
2021-09-21 10:55:38 -05:00 |
|
|
|
afccf1933f
|
correctly specify the destructor function name.
|
2021-09-20 23:40:14 -04:00 |
|
|
|
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 |
|
|
|
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 |
|
