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235 Commits

Author SHA1 Message Date
Axel Kohlmeyer f1aaad2b13
remove trailing whitespace 2020-04-27 09:54:05 -04:00
Axel Kohlmeyer d53e468ce0
do not mix c++ style and c-style comments 2020-04-26 22:50:24 -04:00
Axel Kohlmeyer 0b6e5be379
cosmetic edit to trigger new CI test runs 2020-04-26 00:25:07 -04:00
Trung Nguyen 1295a9ef46 Fixed bugs with special bonds for ellipsoid gpu pair styles 2020-04-25 10:28:18 -05:00
Richard Berger 0608002451 Remove trailing whitespace 2020-04-10 15:10:41 -04:00
Richard Berger 19a52dc506 Update lib/gpu/.gitignore 2020-03-30 17:36:22 -04:00
Richard Berger 373b57cfdc Change 'echo -e' to 'printf' for greater compatibility 2020-03-30 17:36:00 -04:00
Richard Berger 4f6dd381c3 Merge branch 'master' into gpu_hip 2020-03-30 17:15:55 -04:00
Eisuke Kawashima 649a8cc01a
Fix typo 2020-03-14 13:57:48 +09:00
Axel Kohlmeyer 5a3a5d86d4
reduce compiler warnings and avoid clash with KOKKOS 2020-03-05 14:27:33 -05:00
Vsevak d024b3d340 Add shared memory optimization 2020-02-12 01:35:44 +03:00
Vsevak 33fc22b752 Fix echo in Makefile 2020-02-03 01:55:20 +03:00
Vsevak 9e8806bd22 Addition to lib/gpu/README for HIP 2020-01-31 21:26:52 +03:00
Vsevak 66c5fa2abd Merge 'gpu_hip_port' into master 2020-01-28 20:35:08 +03:00
Vsevak 43a9936241 Fix tagint usage 2020-01-20 03:38:58 +03:00
Vsevak f69a17dd3a Reduce unnecessary data exchanges 2020-01-19 02:05:16 +03:00
Axel Kohlmeyer 514271c984
recover compilation with -DLAMMPS_BIGBIG and fix whitespace and formatting issues 2020-01-08 17:57:54 -05:00
Axel Kohlmeyer 18a0cd3ead
Merge pull request #1817 from akohlmey/collected-small-fixes 
Collected small bugfixes and updates
 2020-01-08 17:16:34 -05:00
Axel Kohlmeyer d3eed9dba4
Merge pull request #1752 from ndtrung81/gpu-mem-leak-init 
Fixed bugs with kernel (re)compiling when the global device got clear and reinitialized
 2020-01-08 16:17:13 -05:00
Axel Kohlmeyer 6e2c3b7ce9
Merge branch 'master' into collected-small-fixes 2020-01-08 16:14:19 -05:00
Axel Kohlmeyer 481c647889
Merge pull request #1776 from Vsevak/tip4p_gpu 
GPU support for lj/cut/tip4p/long pair style
 2020-01-08 15:35:39 -05:00
Axel Kohlmeyer 00dce6b198
Merge branch 'master' into gpu-mem-leak-init 2020-01-08 14:26:03 -05:00
Vsevak e8a941a0b9 Remove unnecessary data transfer from tip4p/gpu pairstyle init 
Such data transfer is performed at each timestep, so it does not belong to the initialization
 2020-01-08 01:48:47 +03:00
Axel Kohlmeyer 66a473455e
silence warnings from generic OpenCL header files (as seen on Fedora 31) 2020-01-06 17:34:26 -05:00
Vsevak 337b0fd649 Fix 'sametag' transfer 2019-12-22 20:20:12 +03:00
Trung Nguyen 4c3ec145f3 Corrected the wrong use of the stubs path in -rpath 2019-12-17 14:05:39 -06:00
Trung Nguyen 7e8a04d985 More minor update to README 2019-12-12 09:57:49 -06:00
Trung Nguyen 99ba15bf6a Updated README and added -L$(CUDA_HOME)/lib64/stubs to the Makefile's 2019-12-11 16:29:42 -06:00
Vsevak a3fca53e97 Separate the computation of newsite into another kernel 
This eliminates the need for thread fence and makes the calculation stable on GTX1070 (CUDA and OpenCL) and TitanV
 2019-12-07 15:54:20 +03:00
Vsevak 4a51e1660f Add thread fence in kernel to fix Volta indeterminacy 2019-12-07 01:16:39 +03:00
Vsevak a2f9fa8e78 Separate the computation of hneigh into another kernel 
Simplify the main GPU kernel and add another kernel 'k_pair_reneigh'. It works good on GTX1070 (Pascal), but still there is a problem with non-deterministic results on Volta.

I reimplement BaseCharge::compute methods in the child class LJ_TIP4PLong to correctly embed a new kernel in the code.

Also commit includes some codestyle fixes.
 2019-12-06 21:41:02 +03:00
Vsevak 66a076b819 Delete "float.h" from TIP4P GPU kernel for better OpenCL compatibility 
According to Khronos OpenCL docs, "The C99 standard headers <...>, float.h, <...> are not available and cannot be included by a program"
 2019-11-27 19:49:12 +03:00
Vsevak 4febc7f794 Add copyright and fix style 2019-11-18 02:01:32 +03:00
Vsevak ca8d1ac2ff Simplify tip4p GPU memory resize using 'resize_ib' 2019-11-18 02:01:32 +03:00
Vsevak f803ba5655 Add shfl_xor sum to kernel for ARCH>=300 2019-11-12 21:35:36 +03:00
Vsevak 64bdc59623 Implement GPU pair style lj/cut/tip4p/long/gpu 
Source code, Makefiles and Install for GPU-accelerated TIP4P pair style.
It is implemented as a part of the standard GPU package.
The style is compatible with the standard  lj/cut/tip4p/long.
Also, this commit modifies "atom.h" just to
add a getter for variable 'max_same'.
 2019-11-10 02:38:58 +03:00
Trung Nguyen e119bffcca Fixed bugs with kernel (re)compiling when the global device got cleared and then reinitialized 2019-10-31 01:15:53 -05:00
Michael Brown a0d74ca2ae Bug fix for gay-berne potential when mu != 1.0. 2019-10-27 22:31:00 -07:00
Trung Nguyen 86f644979c Updated pppm 2019-10-20 00:18:28 -05:00
Trung Nguyen dfbee32575 Fixing issues with growing memory allocation with multiple init calls 2019-10-19 23:35:52 -05:00
Axel Kohlmeyer e832b5d50b
make clang++ happy when trying to compile the GPU library 2019-07-12 15:42:16 -04:00
Trung Nguyen 46a9772a6d Minor clean-up 2019-07-05 12:12:29 -05:00
Trung Nguyen 49f27573a7 Fixed a bug in lj96 involving missing the special_lj factor 2019-07-03 23:44:33 -05:00
Christoph Junghans 8c3d18520d add missing include needed on ppc64le 2019-06-26 10:45:31 -06:00
Axel Kohlmeyer 2f29bd29f4
Merge pull request #1430 from ndtrung81/gpu-neigh-hybrid 
Enable neighbor build on the device for pair hybrid substyles
 2019-06-17 14:12:40 -04:00
Richard Berger 8145c5028d Fix OpenCL compilation errors due to bad comments in macros 2019-04-30 00:44:12 -04:00
Trung Nguyen 4a4297591e Did some more cleanups 2019-04-17 12:04:31 -05:00
Trung Nguyen 1f43efc111 Cleaned up the changes in Device and the base class of the pair styles 2019-04-17 00:09:49 -05:00
Trung Nguyen c55009a0ac Enabled neighbor list build on the device with pair_style hybrid and hybrid/overlay 2019-04-16 23:30:25 -05:00
Axel Kohlmeyer cd6b23d104
explicitly request OpenCL version 1.2 compatibility when compiling GPU package kernels for OpenCL 2019-03-22 09:50:31 -04:00