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221 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 8ee1fefe19 add pointer to README and Manual to help. 2019-01-31 18:46:43 -05:00
Axel Kohlmeyer 763dda64af update lib/gpu/README to current state 2019-01-31 18:45:17 -05:00
Axel Kohlmeyer 1465352454 some cleanups and small bugfixes to conform better with python conventions 2019-01-28 17:37:05 -05:00
Axel Kohlmeyer c3a15e221d use sys.exit() instead of the removed error() function 2019-01-14 14:13:40 -05:00
Axel Kohlmeyer 1e1f754d0c make gpu library Install.py use argparse module 2019-01-14 12:52:21 -05:00
Axel Kohlmeyer 4168855ba3 reduce distracting nvcc (or rather ptxas) verbosity 2018-12-03 19:27:03 -05:00
Axel Kohlmeyer e5c555fa7d consolidate shared code from various Install.py files into install_helpers.py 2018-12-03 17:50:20 -05:00
Axel Kohlmeyer eda79bd1c2 use shutil.rmtree() instead of calling 'rm -rf' for increased portability 2018-11-28 20:46:50 -05:00
Axel Kohlmeyer f254b8e3a3
Merge pull request #1226 from akohlmey/cmake-gpu-enhancements 
Enhancements for using CMake with the GPU package, improved compatibility with cmake 3.x versions, improved handling of shared library building.
 2018-11-27 16:05:47 -05:00
Axel Kohlmeyer 5df2f92651 minor cleanup in lib/gpu 2018-11-26 18:22:33 -05:00
Axel Kohlmeyer e0ff230268 remove comment-in-comment 2018-11-26 17:03:48 -05:00
Steve Plimpton ccacf0d4bb
Merge pull request #1048 from lammps/doc-reorg-start 
Documentation Refactoring: Section Start
 2018-08-15 15:25:17 -06:00
Steven J. Plimpton 9c3748e07c change Python.txt to Python_head.txt, adapt GPU package syntax 2018-08-15 07:31:31 -06:00
Steven J. Plimpton 7ec52784cb more changes to doc pages and CMakeLists.txt 2018-08-14 15:44:25 -06:00