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700 Commits

Author SHA1 Message Date
Rene Halver fc93a79fdd updated to support ScaFaCoS 1.0.1 2018-08-08 14:05:28 -06:00
Rene Halver 76ad2b35a9 Merge remote-tracking branch 'origin/master' into ScaFaCoS 2018-08-08 09:53:32 -06:00
Steve Plimpton 985318203d
Merge pull request #1038 from stanmoore1/issue-1037 
KOKKOS Package bugfix: Workaround for issue #1037
 2018-08-08 08:42:21 -06:00
Richard Berger ac7aeb6862 Add extra check for OpenCL timers 
Fixes issue #1034 by preventing time() to access non-existent OpenCL events
 2018-08-07 21:43:59 -04:00
Rene Halver 953b283773 updated URL for tarball download 2018-08-06 15:59:46 -06:00
Stan Moore 32917f4caa Workaround for issue 1037 2018-08-06 10:50:06 -06:00
Rene Halver e8774dce97 removed thread restriction on make command, should make the building process faster 2018-08-03 11:31:11 -06:00
Christoph Junghans 463e34cef5 Merge remote-tracking branch 'origin/master' into HEAD 2018-08-03 08:13:12 -06:00
Rene Halver efaebe0eb0 READMEs for USER-SCAFACOS completed 2018-08-02 13:44:12 -06:00
Rene Halver a8f0200fe9 Install.py works on dummy tar-ball 2018-07-31 13:33:10 -06:00
Steve Plimpton 8d49d1a8c5
Merge pull request #1010 from lammps/latte-checksum 
new checksum for LATTE download
 2018-07-25 08:42:35 -06:00
Axel Kohlmeyer 923ae041dc (temporary) workaround for memory leaks with OpenCL and MPI for upcoming stable release 2018-07-23 15:52:42 -04:00
Steven J. Plimpton 40dcfa44c9 new checksum for LATTE download 2018-07-23 08:35:40 -06:00
Trung Nguyen 644888d03c Fixed bugs with time_q and time_quat not calling start() and stop() when _charge and/or _rot in Atom are true for OpenCL builds 2018-07-22 15:12:45 -05:00
Trung Nguyen b612c7ee75 Fixed a copy-paste bug in lal_neighbor.cpp for neigh no 2018-07-22 13:15:01 -05:00
Trung Nguyen 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
Trung Nguyen 94da4be922 Fixed bugs for tersoff gpu styles for OpenCL builds 2018-07-21 13:50:10 -05:00
Trung Nguyen 01c27194d4 Fixes for lal_neighbor.cpp for get_host() and for time_kernel 2018-07-21 00:18:30 -05:00
Trung Nguyen 223de57401 Added set_platform_accelerator() for nvd_device.h for OpenCL compatibility 2018-07-21 00:14:31 -05:00
Steve Plimpton 884e72a4ba
Merge pull request #1008 from akohlmey/support-platform-select 
OpenCL related fixes and improvements to the GPU package
 2018-07-20 14:32:49 -06:00
Axel Kohlmeyer de8176b4fc various minor OpenCL related fixes and improvements to the GPU package 
- document previously undocumented OpenCL tune settings
- implement OpenCL platform selection through prefixing the device type with the platform id separated by a colon
- allow passing custom tune parameters though postfixing the device type with the 13 tuneable parameters separated by commas
- remove an extra clear() that would delete device properties structs an cause LAMMPS to output garbage strings
 2018-07-20 14:41:54 -04:00
Richard Berger 2eb8d779e8 Fixes a memory leak when using OpenCL 
The GPU package uses OpenCL events for measuring time. These have to be
released to free up memory. I removed the clReleaseEvent() calls in the
clear() method because in some cases they don't exist yet and I couldn't
find a way to check for a valid event (clRetainEvent didn't work). This
at least fixes the massive leak during simulations.

See issue #1006
 2018-07-18 18:54:57 -04:00
Steven J. Plimpton a62b65096b more error checks for Scafacos usage 2018-07-18 15:48:17 -06:00
Steven J. Plimpton b0c9fde1dd more changes from Steve 2018-07-18 15:32:03 -06:00
Steven J. Plimpton e7f4e059cf convert to KSspace style rather than fix 2018-07-13 16:46:06 -06:00
Axel Kohlmeyer ad4f61a5ce update fatbin makefile for libgpu.a to latest additions 2018-07-10 09:07:54 -04:00
Axel Kohlmeyer 08552fefe9 add md5 checksum support to Install.py for LATTE 2018-06-27 16:52:28 -04:00
Steven J. Plimpton 49a91db0b2 small changes to last LATTE PR, including xControl to upper case 2018-06-25 17:43:31 -06:00
Steve Plimpton 5e48565761
Merge pull request #961 from cnegre/newsystem 
Added newsystem flag to be passed to latte
 2018-06-25 17:20:57 -06:00
Axel Kohlmeyer af91f7fa5d LAMMPS does not build on windows without this one 2018-06-25 18:13:41 -04:00
Christian F. A. Negre 0cd86bab22 Added new checksum value 2018-06-25 14:58:49 -06:00
Christian F. A. Negre 2165a2aa9b Changed version on cmakelist and install.py 2018-06-22 10:04:20 -06:00
Steve Plimpton f5f73b0172
Merge pull request #958 from ndtrung81/gpu-updates 
Bug fixes and updates to the GPU package
 2018-06-22 08:52:20 -06:00
Trung Nguyen 28504e91c0 Added missing source files for born/coul/wolf/cs in the gpu library 2018-06-20 15:08:24 -05:00
Trung Nguyen a9b794b2ab Updates to the core-shell gpu pair styles 2018-06-20 10:43:13 -05:00
Trung Nguyen 3ae8fdccd8 Updated the kernels for born/coul/long/cs and coul/long/cs gpu styles 2018-06-19 16:22:00 -05:00
Trung Nguyen 70a7b37614 Updated pair coul/long/cs and born/coul/long/cs; updated gpu neighbor builds to support core-shell styles where r2 can be tiny. 2018-06-19 15:50:02 -05:00
Steve Plimpton fe14bfd1d2
Merge pull request #951 from martok/meam-diaref-fix 
Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
 2018-06-18 10:29:57 -06:00
Steve Plimpton 16cc613993
Merge pull request #920 from junghans/mscg 
cmake: add DOWNLOAD_MSCG option
 2018-06-18 10:06:16 -06:00
Trung Nguyen 6842a527e0 Fixed bugs and added born/coul/long/cs/gpu and coul/long/cs/gpu, need tests 2018-06-18 00:15:28 -05:00
Trung Nguyen 265b6c261e Fixed bugs with lj/expand/coul/long and its gpu version 2018-06-15 23:38:37 -05:00
Axel Kohlmeyer fe483a769f update makefiles in lib/linalg to support .F files in addition to .f files 2018-06-15 15:35:34 -04:00
Axel Kohlmeyer f312fbfe32 update Install.py to use a specific numbered release version instead of master 2018-06-15 15:16:10 -04:00
Sebastian Hütter f68c6dddb8 Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang 2018-06-15 12:33:38 +02:00
Steve Plimpton 661848139c
Merge pull request #926 from ndtrung81/gpu-updates 
some updates to the GPU package
 2018-06-13 12:57:01 -06:00
Christoph Junghans 37268e435b Merge remote-tracking branch 'origin/master' into mscg 2018-06-08 18:06:06 -06:00
ndtrung a4a3133b76 Switched to standard C++ header files for consistency with other source files 2018-06-01 23:13:49 -05:00
Stan Moore c27e617fd8 Add logic to Makefile.kokkos 2018-05-29 11:33:18 -06:00
Stan Moore 1422b0413b Update Kokkos library to v2.7.00 2018-05-25 15:00:53 -06:00
Trung Nguyen 341fa160fe Updated UCL_Device built with OpenCL to use platforms that support accelerators by default 2018-05-23 16:11:55 -05:00