de182aeeed
fix issues due to incomplete conversion form txt2html markup
2023-03-03 17:25:28 -05:00
a136283312
update/correct section header (this is not a fix)
2023-03-03 17:17:07 -05:00
13f82be035
fix typo
2023-03-03 09:12:57 -05:00
9cdb9283ca
another workaround for Intel GPU with OpenCL and double precision
2023-03-03 03:08:03 -05:00
cfb967d309
silence static code analysis warnings
2023-03-03 02:01:25 -05:00
fa38047749
use sin(x+pi/2) instead of cos(x) on Intel OpenCL with double precision
2023-03-02 18:47:34 -05:00
da79aadc8d
spelling
2023-03-02 07:31:38 -05:00
de466cf998
improve documentation of the use of verlet/split run style. reformat.
2023-03-02 07:31:33 -05:00
63a391a649
replace leftover -DCUDA_PROXY
2023-03-01 21:05:22 -05:00
765d792f40
Merge remote-tracking branch 'github/develop' into collected-small-changes
2023-03-01 21:03:03 -05:00
2979296c02
Merge pull request #3666 from ndtrung81/gpu-cuda-mps
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Fixed GPU library builds with CUDA MPS
2023-03-01 21:02:27 -05:00
c8696478b7
Merge pull request #3648 from jrgissing/bond/react-updates+tests
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Bond/react updates
2023-03-01 21:01:59 -05:00
e4e994f1b1
add missing versionadded tags
2023-03-01 20:59:48 -05:00
8a1771aa61
implement documented pair style requirements for DPD-MESO intgreation fixes
2023-03-01 20:52:23 -05:00
c5c787ca5c
better align with docs bundled with the MSCG library
2023-03-01 20:41:36 -05:00
04d3032914
improve error messages
2023-03-01 20:41:13 -05:00
a715a56afe
fix typo
2023-03-01 20:41:00 -05:00
87a9695c64
Merge remote-tracking branch 'github/develop' into collected-small-changes
2023-03-01 20:37:50 -05:00
c2fe2b4360
Merge pull request #3661 from bathmatt/hippy-fixes
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Hippy fixes
2023-03-01 20:36:37 -05:00
d44ba14030
Merge pull request #3657 from akohlmey/custom-wall-fixes
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Add fix wall/table and fix wall/lepton for customizable wall fixes
2023-03-01 20:16:56 -05:00
2ccfe635ce
Removed the outdated CUDA_PROXY flag, using CUDA_MPS_SUPPORT consistently in CMake and traditional builds
2023-03-01 16:38:50 -06:00
bc4da2afef
roll back change causing unittest failures
2023-02-28 19:26:18 -05:00
103e63eca5
more careful checks and print error messages to global root.
2023-02-28 18:58:57 -05:00
2507e414d9
fix broken link
2023-02-28 18:11:05 -05:00
a98c497dbb
redesign the Howto pages on water models and add inputs and molecule files
2023-02-28 18:10:45 -05:00
202a22ea68
Merge branch 'develop' into collected-small-changes
2023-02-28 11:27:26 -05:00
02190b82c2
link pair style hybrid/scaled to fix adapt and fix alchemy
2023-02-28 11:22:28 -05:00
a6eac92cd5
update list of pair styles that support fix adapt
2023-02-28 11:20:33 -05:00
2511872823
Updated GPU.cmake and Makefile.cuda_mps to not error out with exclusive process mode with the CUDA MPS server in use
2023-02-28 00:41:47 -06:00
a67d82c183
Merge pull request #3662 from akohlmey/fix-alchemy
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New fix command for alchemical transformations using multiple partitions
2023-02-27 21:07:21 -05:00
81a2d47c16
print warning about not checking lambda variable
2023-02-27 16:50:17 -05:00
446913f2f3
make ramp more flexible by defining lambda through a variable
2023-02-27 16:01:17 -05:00
83f936f31b
Update fix_alchemy.rst
2023-02-27 11:00:11 -07:00
095f1d328e
make non-polymorph functions and all data members protected.
2023-02-27 12:12:39 -05:00
8368b78f23
document the change in mass handling
2023-02-26 13:52:31 -05:00
0b5acdca51
convert hard error about invalid atom masses from EAM potentials to warning
2023-02-26 13:47:11 -05:00
2bd6cde4e8
add reference output
2023-02-26 00:19:39 -05:00
76c879c388
make sure that output variables are initialized
2023-02-26 00:16:03 -05:00
3e2b5dd9d3
small cleanup
2023-02-25 23:47:46 -05:00
666be5c3d9
add log files for example run
2023-02-25 23:47:34 -05:00
c9b22ba04f
mention pair style hybrid/scaled as alternative
2023-02-25 17:17:41 -05:00
bb17541c30
add simple example for transforming a pure metal into an alloy
2023-02-25 16:01:26 -05:00
2bad63c68e
add documentation
2023-02-25 14:09:14 -05:00
828b70fbfa
silence warning
2023-02-25 13:58:58 -05:00
60129958c8
refactor how properties computed by the fix are accessed
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lambda is no an (intensive) scalar property
and the vector property only has the potential energies.
pressure is accessed via compute pressure/alchemy.
2023-02-25 12:47:49 -05:00
d691d1db78
synchronize box dimensions at the beginning and when needed
2023-02-25 12:42:10 -05:00
81b0bb47be
allow dynamic groups with fix oneway
2023-02-25 12:03:05 -05:00
c288a20077
add progress information to screen or universe logfile
2023-02-25 11:14:56 -05:00
7242186045
add compute pressure/alchemy so it can be used with fix npt
2023-02-25 10:43:49 -05:00
fdf5148238
don't store topology information with ghost atoms. they will be ignored.
2023-02-24 22:55:23 -05:00
