37f22c8627
Misc Improvements to GPU Package
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- Optimizations for molecular systems
- Improved kernel performance and greater CPU overlap
- Reduced GPU to CPU communications for discrete devices
- Switch classic Intel makefiles to use LLVM-based compilers
- Prefetch optimizations supported for OpenCL
- Optimized data repack for quaternions
2023-03-05 21:03:12 -08:00
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
3d5897c926
Fixes issue from Feb 2021 GPU package update for tersoff styles using multiple types.
2021-04-18 01:40:33 -07:00
e7e2d2323b
Feb2021 GPU Package Update - GPU Package Files
2021-02-15 08:20:50 -08:00
0842911cd8
Rename local buffers 'red_acc' in lal_tersoff*
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Rename __local red_acc in lal_tersoff
2020-08-23 22:22:28 +03:00
ebfe7f68af
More cleanup
2020-07-05 00:20:28 -05:00
9f733fb305
Removed unused variables
2020-07-04 00:23:34 -05:00
6de020805f
Fixed a bug with tersoff/gpu with building the short neighbor list
2020-07-03 23:55:26 -05:00
d53e468ce0
do not mix c++ style and c-style comments
2020-04-26 22:50:24 -04:00
66c5fa2abd
Merge 'gpu_hip_port' into master
2020-01-28 20:35:08 +03:00
46a9772a6d
Minor clean-up
2019-07-05 12:12:29 -05:00
d71e037c23
Renamed dev_acc to dev_ilist for better description and updated the 3-body styles accordingly; also fixed bugs with accessing dev_packed from the three_end kernel of tersoff/mod and tersoff/zbl gpu styles for OpenCL builds
2018-07-22 11:27:14 -05:00
dbc60d949f
Fixed OpenCL compilation issues with __global keywords
2017-09-06 15:08:02 +02:00
aa60ef6ed8
Cleaned up 3-body kernels, reverted some mistaken changes to vashishta
2017-07-23 00:08:55 -05:00
a71f5a0c20
Enabled again neigh no with tpa > 1 for 3-body gpu styles for backward compatibility, could be slower than neigh no tpa 1 in many cases
2017-07-22 22:57:37 -05:00
8c9db3ea00
Built 2-body short neighbor list and used for 2-body kernels in tersoff gpu styles
2017-07-10 23:50:21 -05:00
77c60189b8
Minor cleanups for tersoff/gpu
2017-07-08 14:43:53 -05:00
1c6533e53d
Working on short neighbor list for tersoff/gpu
2017-07-08 14:15:26 -05:00
9656958169
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-01 23:27:26 +00:00
67a4004f23
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14807 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-07 21:05:19 +00:00
756480ba64
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14701 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 20:39:41 +00:00
f6c76f4623
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14265 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-11-18 18:23:45 +00:00
fec0587835
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13926 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-20 16:53:24 +00:00
