f67d378230
update comment and architecture name
2023-02-08 14:45:50 -05:00
912f046cd7
recover compilation of tersoff kernels with CUDA
2023-02-08 11:16:46 -05:00
30abe68c82
recover kernel failure for tersoff with mixed and single precision
2023-02-08 09:13:04 -05:00
3b4c873beb
another OpenCL bugfix attempt from Trung
2023-02-07 17:31:43 -05:00
d170f83c6d
add experimental Ada CUDA architecture support for conventional make builds.
2023-02-07 13:31:55 -05:00
bde2867251
Make Kokkos configuration compatible with RTX40x0 generation consumer GPUs
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@stanmoore1 is this the correct way add this?
2023-02-07 08:40:04 -05:00
acf7f9184d
fix failing unit tests with OpenCL
2023-02-06 18:40:59 -05:00
0885edc154
re-enable new neighbor lists with CUDA 12.0 and later
2023-02-05 03:02:19 -05:00
12079c32de
Merge branch 'develop' into fix-mdi-qmmm
2023-02-02 13:10:55 -07:00
3d3bd0d7f2
Merge branch 'develop' into collected-small-fixes
2023-02-02 02:40:50 -05:00
b8b5e385b6
Merge pull request #3630 from akohlmey/download-fallback
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Fallback URLs for downloading external libraries
2023-02-01 14:40:13 -05:00
89b37c51df
implement download fallback for traditional make build
2023-02-01 06:47:25 -05:00
957f98ddb7
Merge branch 'develop' into collected-small-fixes
2023-01-31 20:42:05 -05:00
83b578f604
BUGFIX: update ML_PACE library version (that fix compilation issue with nvcc)
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extra update doc/src/pair_pace.rst
2023-01-31 21:08:32 +01:00
e7bcdc63e5
add instructions for running 2-water QMMM PySCF problem
2023-01-31 07:43:20 -07:00
daf23068df
update n2p2 lib version for traditional make, too.
2023-01-31 07:40:13 -05:00
4f0245d542
make Kokkos lib compatible with musl-libc
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Note: this was adapted from https://github.com/kokkos/kokkos/pull/5678
to be usable without requiring C++17
2023-01-27 12:21:13 -05:00
34e8a74989
apply changes suggested by clang-tidy
2023-01-27 11:49:43 -05:00
b7dfa3db05
Whack extra files from #3532
2023-01-26 15:12:34 -07:00
5bd7b95e60
Merge pull request #3613 from lammps/gpu-neigh-macos
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Attempted to allow GPU acceleration on MacOS with neighbor builds on …
2023-01-25 13:34:52 -05:00
6fefd8821a
Attempted to allow GPU acceleration on MacOS with neighbor builds on the device by enforcing the old neighbor list code path (will revisit)
2023-01-25 10:42:55 -06:00
722e583b59
use available introspection API to get accumulator data type. update name of flag.
2023-01-25 05:22:49 -05:00
adf43d7fee
Fixed the issues with some OpenCL implementation to avoid errors casting changing the pointer address spaces
2023-01-25 00:02:25 -06:00
64b5ad8966
Merge branch 'develop' into amoeba-gpu
2023-01-24 20:22:59 -05:00
aaa918cbe7
Fixed bugs with access mode on the host side of thetai[1-3]
2023-01-24 17:05:48 -06:00
5014e04341
Removed commented out code, ensured that ic_kspace is not nullptr when call precompute_kspace for hippo/gpu
2023-01-24 08:40:08 -06:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
8e79e2efa5
More cleanup, fixed bugs with hippo fphi kernels for mixed precision
2023-01-23 00:18:42 -06:00
658328dd9d
Added a note in the amoeba doc page on the not-yet resolved issue with integrated GPUs, removed commented out and debugging stuffs in the AM/HP kernels
2023-01-22 17:24:15 -06:00
4d545b3539
remove Fortran library and the styles based on it from MESONT package
2023-01-20 18:29:54 -05:00
ef692258b4
Merge pull request #3532 from stanmoore1/kk_occupancy
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Update Kokkos version in LAMMPS to 3.7.1
2023-01-20 17:52:05 -05:00
6477b19702
Backport kokkos 4dab4e0 from @weinbe2
2023-01-20 11:12:09 -07:00
4ee8cd8bf5
fix broken Lepton library compilation for traditional make build system
2023-01-20 12:13:31 -05:00
936ef7f92a
Backport more Kokkos changes
2023-01-20 07:40:52 -07:00
13d4344999
Merge branch 'develop' of github.com:lammps/lammps into kk_occupancy
2023-01-20 07:32:46 -07:00
819ab9f2ff
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
8eb722a32a
Enforced synchronous host-device transfers for cgrid_brick and fdip arrays
2023-01-19 13:22:27 -06:00
03ab42fd52
correct calling sequence for matching argument types
2023-01-19 08:57:24 -05:00
4244d2e6cd
silence compiler warnings about unused parameters and variables
2023-01-19 08:56:54 -05:00
eddd3d6f25
Fixed a bug with extra being nullptr when _host_view is true: always allocate extra
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(Note that BaseAmoeba has its own cast_extra_data() that doesn't know if extra is allocated properly, it is the case when _host_view is false for dedicated GPUs for example)
2023-01-18 20:04:45 -06:00
f86375c992
Attempted to ensure that extra gets allocated in the exactly same way as other added fields (charge, quat and vel)
2023-01-17 09:47:09 -06:00
71931d1d44
Cleaned up, and added missing zero timers for extra fields transfers
2023-01-17 09:39:03 -06:00
973b46a907
Attempted to resolve the memory access runtime errors when acquiring single and mixed precision arrays from the GPU lib
2023-01-16 10:12:42 -06:00
9dc0369cee
Attempted to resolve the address space change issue when casting for OpenCL 2.0 (ref: https://www.intel.com/content/www/us/en/developer/articles/technical/the-generic-address-space-in-opencl-20.html#06_address_space_casting )
2023-01-15 23:28:48 -06:00
c9ae41246d
Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
2023-01-15 16:05:36 -06:00
212da7f109
Merge branch 'develop' into amoeba-gpu
2023-01-14 18:36:26 -06:00
fbbe66c8bd
Merge branch 'develop' into lepton-package
2023-01-06 17:53:23 -05:00
3f496905d6
Merge branch 'develop' into lepton-package
2023-01-06 00:44:28 -05:00
01d9033e2d
Merge branch 'develop' into collected-small-changes
2023-01-05 23:36:45 -05:00
3bf527d070
Merge pull request #3579 from akohlmey/linalg-in-cpp
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Convert linalg library from Fortran to C++
2023-01-05 21:16:06 -05:00
