2979296c02
Merge pull request #3666 from ndtrung81/gpu-cuda-mps
...
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
...
Bond/react updates
2023-03-01 21:01:59 -05:00
c2fe2b4360
Merge pull request #3661 from bathmatt/hippy-fixes
...
Hippy fixes
2023-03-01 20:36:37 -05:00
d44ba14030
Merge pull request #3657 from akohlmey/custom-wall-fixes
...
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Removed the outdated CUDA_PROXY flag, using CUDA_MPS_SUPPORT consistently in CMake and traditional builds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
...
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
...
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
...
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
...
Fix the adios2::ADIOS constructor calls that were deprecated in adios…
2023-02-22 15:32:05 -05:00
febaf55afe
Fix the adios2::ADIOS constructor calls that were deprecated in adios 2.8 and removed in 2.9. The fix is backward compatible with older adios2 versions as well.
2023-02-22 07:28:00 -05:00
c647be0287
avoid segfault when atom style peri is used in a hybrid atom style
2023-02-21 18:11:59 -05:00
e86e67e8cd
Merge pull request #3655 from evoyiatzis/master
...
More implementations of analytical expressions for compute born/matrix
2023-02-21 16:19:35 -05:00
1aa7a6c8b8
update from Aidan
2023-02-21 15:47:59 -05:00
6c5c93438c
update for ROCm 5.4.3 and CUDA 12.0
2023-02-21 15:00:48 -05:00
633ae8bc40
Revert "add 'atom type' test option to force style tests"
...
This reverts commit 7709dfa118
2023-02-21 12:59:32 -05:00
cdcc33aebc
Revert "add simple bond/react unit test"
...
This reverts commit f2713aad94
2023-02-21 12:59:32 -05:00
e3003ce294
Revert change in angle_cosine_shift.h
2023-02-21 16:09:58 +02:00
ea9a498fcf
Include method declaration in angle_cosine_shift.h
2023-02-21 15:54:13 +02:00
