7e16a17f31
use consistently the name of the (unaccelerated) pair style in the potential file reader error messages
2020-07-02 23:23:25 -04:00
79c0dda0d6
Merge pull request #2187 from Vsevak/tip4p_pressure_fix
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Fix virial computation in GPU accelerated TIP4P
2020-06-25 20:42:48 -04:00
c989db60a7
refactor EAM family of potentials to convert the potential data and leave compute functions alone
2020-06-25 15:48:46 -04:00
3c9b40a31a
add transparent unit conversion for most of the EAM family of potentials
2020-06-25 11:13:52 -04:00
496bd55dc9
Fix lj/cut/tip4p/long/gpu virial
2020-06-25 17:30:51 +03:00
9d74984144
Fix whitespace
2020-06-16 07:20:09 -04:00
00ebbb311a
whitespace fixes
2020-06-13 01:40:34 -04:00
2203e1e9e5
Change next_dvector(n, buf) to next_dvector(buf, n)
2020-06-05 16:40:14 -04:00
cd08dc8425
Simplify by using next_values() helper
2020-06-05 11:57:12 -04:00
40cf106b8f
Fix segfault when running with MPI
2020-05-29 19:57:47 -04:00
e4d6970ac1
Fix whitespace
2020-05-29 16:32:17 -04:00
2b9ab58971
Update accelerator pair eam alloy
2020-05-28 14:37:27 -04:00
903a73d2c7
Update accelerator pair eam fs
2020-05-28 14:26:42 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
bd87b112b5
Allowed pppm/gpu to fall back to pppm for triclinic boxes
2020-05-06 12:07:23 -05:00
229203bac0
Supported neighbor list builds for triclinic boxes on the GPU
2020-05-06 08:51:17 -05:00
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
