649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
9bff431553
make sure coulomb tables are initialized in all coul/long GPU pair styles
2020-02-14 15:50:49 -05:00
0b57549f4c
must generate coulomb tables with pair style lj/class2/coul/long/gpu
2020-02-14 15:34:12 -05:00
12de17621f
Merge branch 'master' into collected-small-changes
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# Conflicts:
# doc/src/Commands_fix.rst
2020-01-20 16:59:42 -05:00
d1f3f659ac
Fix GPU package install script to resolve file dependency
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'pair_lj_cut_tip4p_long_gpu' depends on 'pair_lj_cut_tip4p_long' from KSPACE package
2020-01-20 00:03:04 +03:00
dd60bddc33
reset embedding step counter when init_style() is called
2020-01-16 17:14:23 -05:00
f073a64549
add suffix_flag settings to GPU package styles
2020-01-10 15:29:53 -05:00
514271c984
recover compilation with -DLAMMPS_BIGBIG and fix whitespace and formatting issues
2020-01-08 17:57:54 -05:00
2d71d9d47b
add citation for GPU accelerated TIP4P style
2020-01-08 16:15:18 -05:00
e8a941a0b9
Remove unnecessary data transfer from tip4p/gpu pairstyle init
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Such data transfer is performed at each timestep, so it does not belong to the initialization
2020-01-08 01:48:47 +03:00
a2f9fa8e78
Separate the computation of hneigh into another kernel
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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
4febc7f794
Add copyright and fix style
2019-11-18 02:01:32 +03:00
64bdc59623
Implement GPU pair style lj/cut/tip4p/long/gpu
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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
b3dbf7925a
print warning when GPU pair style increases the communication cutoff
2019-10-26 05:15:58 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
4ec3a508fc
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
932f052cbf
more header cleanup
2019-06-27 20:52:23 -04:00
dc8b43a95f
update docs and sources and for changes in this branch
2019-05-18 15:16:10 -04:00
601746b565
restore lost changes to fix gpu from upstream
2019-05-18 13:09:25 -04:00
c55009a0ac
Enabled neighbor list build on the device with pair_style hybrid and hybrid/overlay
2019-04-16 23:30:25 -05:00
985fc86aa3
use ev_init for kspace
2019-03-13 17:55:30 +01:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
34d4209197
Merge pull request #1331 from akohlmey/collected-small-changes
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Collected small changes
2019-02-13 16:47:27 +01:00
eaf2ca9c84
Merge pull request #1272 from lammps/utility-functions
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Add library of utility functions to make LAMMPS code simpler and more consistent.
This is the first part of multiple pull requests that will add some more of these functions and will apply them to more of LAMMPS.
2019-02-13 16:30:46 +01:00
24ff914e5a
silence compiler warnings about unused parameters in the GPU package
2019-02-13 07:42:24 -05:00
ac7d74f2a5
silence some more compiler warnings about unused arguments
2019-02-12 08:07:44 -05:00
e00757e108
support utils:sfgets()
2019-02-04 14:23:29 -05:00
b417cfda9b
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
a0699027f7
fix typo
2019-02-01 12:23:06 +01:00
bb36e6e3c8
implement some examples for using the utils::strmatch() function and use it for inexact Force::pair_match()
2019-02-01 12:23:06 +01:00
83c830fd8a
port kspace refactor to GPU and KOKKOS package
2018-10-19 15:47:00 -04:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
de8176b4fc
various minor OpenCL related fixes and improvements to the GPU package
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- 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
a9b794b2ab
Updates to the core-shell gpu pair styles
2018-06-20 10:43:13 -05:00
3ae8fdccd8
Updated the kernels for born/coul/long/cs and coul/long/cs gpu styles
2018-06-19 16:22:00 -05:00
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
d094bf789c
Updated GPU/Install.sh
2018-06-17 11:50:41 -05:00
265b6c261e
Fixed bugs with lj/expand/coul/long and its gpu version
2018-06-15 23:38:37 -05:00
a4a3133b76
Switched to standard C++ header files for consistency with other source files
2018-06-01 23:13:49 -05:00
838a1938bb
Added pair styles lj/expand/coul/long to USER-MISC and its gpu version to GPU package, added lj/cut/dipole/long/gpu; and added an example Makfile to build GPU package for multi-arch
2018-05-20 17:03:12 -05:00
a7a83b118d
update dependencies for USER-CGSDK package. make script permissions consistent
2018-05-09 16:13:54 -04:00
9d6891823a
some more cosmetic changes
2018-05-05 20:38:22 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
12bc84163d
remove or reformulate references to USER-CUDA package, which no longer exists
2018-04-04 11:06:20 -04:00
5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
4af14becb5
Merge pull request #710 from rpleite/add-pair-ufm
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Add the UFM pair potential - (GPU/OPT/OMP)
2018-02-02 14:38:28 -07:00
da51a8a0bb
Add missing header files to GPU package
2017-12-01 12:13:14 -07:00
b34000a5e1
make *_gpu_reinit() functions consistent in returning void. correct prototypes in src/GPU, too.
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this supersedes and closes #719
2017-11-04 02:49:22 -04:00
