212b864052
Add all SNAP computations and 4D view Kokkos memory allocator
2023-04-08 11:19:07 -06:00
de4dbec661
Remove swo
2023-03-12 20:03:35 -06:00
584a6200f5
Mimic pair snap kokkos pattern
2023-03-12 20:02:57 -06:00
a0a7f14db5
Remove swo
2023-03-12 17:01:20 -06:00
234346c37d
Experiment with different implementations
2023-03-12 17:00:48 -06:00
e1e7984822
Start ComputeSNAGridKokkos implementation
2023-03-10 16:19:24 -07:00
41c5ba98ab
Merge pull request #3672 from lammps/update_codeowners
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Update CODEOWNERS
2023-03-07 12:30:57 -05:00
6d7d0f78d5
Merge pull request #3674 from rbberger/gpu_rocm_bugfix
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GPU package bugfix / cmake improvement
2023-03-07 07:39:48 -05:00
795227d376
Merge pull request #3677 from lammps/fix-balance-sort-option
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Add sort option for load balancing commands
2023-03-06 17:03:08 -05:00
d13f8c6701
Merge pull request #3676 from gtow-MD/develop
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Updated fix_deposit documentation
2023-03-06 15:47:12 -05:00
2af1949a92
whitespace
2023-03-06 13:42:45 -05:00
f63eec6953
gpu: drop hcc as platform and inherit compile defs
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hip::host already adds the __HIP_PLATFORM_AMD__ definition
See https://github.com/ROCm-Developer-Tools/hipamd/blob/develop/hip-config.cmake.in#L180
2023-03-06 09:49:00 -07:00
376c7899ab
add user option for performing message sorting during load balancing
2023-03-06 09:48:33 -07:00
31fc26a8ee
Merge pull request #1 from gtow-MD/gtow-MD-patch-1
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Updated fix_deposit documentation
2023-03-06 11:23:11 -05:00
4089b7bd37
Updated fix_deposit documentation
2023-03-06 11:11:49 -05:00
f658a947c6
gpu: fix broken HIP code path
2023-03-05 19:35:32 -07:00
b11049ba1a
CMake: Use hip::host and hip::hipcub targets
2023-03-05 19:03:38 -07:00
142876a59b
Merge pull request #3669 from Bibobu/tool_tabulate
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Adding boltzmann inversion like pair tabulation to tools/tabulate
2023-03-03 22:39:38 -05:00
fc4ca0503e
make --rdffile, --units, and --temperature required arguments
2023-03-03 20:51:28 -05:00
c3c6c5f154
python2 compatibility (or rather scipy of python2) and avoid NaNs
2023-03-03 20:50:56 -05:00
e373aa39e7
Update CODEOWNERS
2023-03-03 16:44:34 -07:00
e4b1a33ced
Corrected error in temperature argument managment, added unit as a
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command-line parameter
2023-03-03 15:32:46 +01:00
eb750f0217
Adde temperature for BI as a command-line argument
2023-03-03 15:22:49 +01:00
4612cd94f0
Removed bits of useless force computation.
2023-03-03 15:12:27 +01:00
67d4893f6e
Added Warning section to pair_bi_tabulate.py file.
2023-03-03 15:10:36 +01:00
ed11cbd2c7
Updated tools/tabulate/README.md file to include pair_bi_tabulate.py
2023-03-03 15:04:46 +01:00
f23c2494ea
Created tool file tools/tabulate/pair_bi_tabulate.py
2023-03-03 14:49:38 +01:00
0e03569def
Merge branch 'develop' of github.com:/lammps/lammps into develop
2023-03-03 14:10:36 +01:00
df9bf18ed2
Merge pull request #3659 from stanmoore1/kk_deform_rigid
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Allow `fix deform/kk` to use rigid bodies, fix logic issues with Kokkos neigh list
2023-03-02 19:04:13 -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
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
ef6f4465af
Need to keep check for newton on
2023-03-01 13:05:22 -07:00
512eead15a
Fix logic issues in Kokkos neigh build
2023-03-01 12:08:33 -07:00
36ce91c634
Merge branch 'develop' of github.com:lammps/lammps into kk_deform_rigid
2023-02-28 08:53:52 -07:00
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
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
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
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
