c2d0734bc4
rerun updated examples and record log files
2023-03-07 14:36:56 -05:00
a3c9029664
Reverted the cutoff to 20.0 for in.nopbc
2023-03-07 12:02:56 -06:00
b65623ef1f
Added back comments to data.sphere
2023-03-07 11:57:49 -06:00
9e57bedea2
Fixed bugs when mistakenly replacing all "NULL" with "nullptr" with FixPolarizeFunctional, reduced the number of induced charges so that in.nopbc with dof finishes in a reasonable time
2023-03-07 11:51:14 -06:00
353e0820e3
capture log files for dielectric examples
2023-03-07 12:26:43 -05:00
4265b7379e
update precomputed constants. apply clang-format
2023-03-07 12:07:56 -05:00
c4f095f9df
Updated the doc page of fix polarize to note that polarize/functional not supporting charged interfaces yet
2023-03-02 15:17:32 -06:00
b08fe855a1
Increased the default max iterations to 50, put a note on setting the local epsilon for charged interface particles to be the mean dielectric value
2023-03-02 15:12:59 -06:00
4a8aaf9f46
Added the missing factor 4\pi in epsilon0e2q to other units
2023-03-02 14:52:01 -06:00
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Removed the outdated CUDA_PROXY flag, using CUDA_MPS_SUPPORT consistently in CMake and traditional builds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
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
6d12f7925b
first working implementation of fix alchemy. still w/o support for pressure and variable cell.
2023-02-24 19:02:11 -05:00
7a4b23938e
update example so we can use the simpler communication pattern
2023-02-24 19:00:12 -05:00
ed822f8002
WIP
2023-02-24 15:41:04 -05:00
c5f29dee39
Merge pull request #3658 from akohlmey/collected-small-changes
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Collected small changes and bug fixes
2023-02-23 23:10:52 -05:00
6b9911dd74
update unit test for correct fix wall/morse
2023-02-23 15:28:21 -05:00
d3ac4a728d
fix bug in fix wall/morse that was computing the force incorrectly
2023-02-23 15:22:38 -05:00
6ae177f37e
rename fix pimd to fix pimd/nvt (with backward compatibility)
2023-02-23 12:26:42 -05:00
cad3c5ba95
Fixed code to run with hippynn
2023-02-23 15:53:43 +01:00
fc0efd43fc
added kokkos functinos to the list of functions registered for ML-IAP
2023-02-23 15:53:43 +01:00
e422ae9477
improve error messages and make them consistent across variants
2023-02-23 09:40:51 -05:00
2e5bc2f6b7
add test example for validating custom potentials
2023-02-23 01:09:44 -05:00
34430c1047
add unit tests for fix wall/lepton and fix wall/table
2023-02-23 00:57:41 -05:00
b314f73ef4
update .gitignore and fix typo in doc makefile
2023-02-23 00:40:07 -05:00
ec87c71064
add documentation for fix wall/lepton, fix wall/table and WallTabulate()
2023-02-23 00:35:25 -05:00
0dcb591ee8
add support to create tables for fix wall/table
2023-02-22 23:31:04 -05:00
a3ff40ccf0
fixes to avoid uninitialized or out-of-bounds memory accesses
2023-02-22 23:29:46 -05:00
b12facbd54
add fix wall/table
2023-02-22 19:06:07 -05:00
36ec4a098b
add fix wall/lepton
2023-02-22 19:06:07 -05:00
f4d8b2a57a
remove unused namespace import
2023-02-22 19:06:07 -05:00
94ac3895f9
enable and apply clang-format, improve error messages.
2023-02-22 19:06:07 -05:00
1411d48d9e
prepare fix wall argument parser to support wall/lepton and wall/table
2023-02-22 19:06:06 -05:00
fc0d23965b
small cleanup
2023-02-22 16:48:01 -05:00
2542778fa8
Merge pull request #3656 from pnorbert/fix-deprecated-adios-init
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Fix the adios2::ADIOS constructor calls that were deprecated in adios…
2023-02-22 15:32:05 -05:00
