966efd8bd5
Add missed changes
2023-06-05 10:33:30 -06:00
a12133ce03
Update Kokkos library in LAMMPS to v3.7.2
2023-06-05 09:59:38 -06:00
377c652a83
Update Colvars library to version 2023-05-01
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This update consists exclusively of bugfixes or maintenance-related changes.
The following is a list of pull requests in the Colvars repository since the previous update to LAMMPS:
- 532 Add XYZ trajectory reading feature
https://github.com/Colvars/colvars/pull/532 (@jhenin, @giacomofiorin)
- 531 Delete objects quietly, unless explicitly requested via script (including VMD)
https://github.com/Colvars/colvars/pull/531 (@giacomofiorin)
- 530 Append newline to log and error messages if not already present
https://github.com/Colvars/colvars/pull/530 (@giacomofiorin)
- 528 Forward-declare OpenMP lock
https://github.com/Colvars/colvars/pull/528 (@giacomofiorin)
- 527 Remove unneeded STL container
https://github.com/Colvars/colvars/pull/527 (@giacomofiorin)
- 526 Allow collecting configuration files and strings before setting up interface
https://github.com/Colvars/colvars/pull/526 (@giacomofiorin, @jhenin)
- 523 Fallback to linearCombination when customFunction is missing in customColvar
https://github.com/Colvars/colvars/pull/523 (@HanatoK, @giacomofiorin)
- 522 Use iostream::fail() to check for I/O error
https://github.com/Colvars/colvars/pull/522 (@jhenin)
- 520 Fix ref count
https://github.com/Colvars/colvars/pull/520 (@giacomofiorin)
- 513 Set target temperature through a common code path
https://github.com/Colvars/colvars/pull/513 (@giacomofiorin, @jhenin)
- 509 Safer detection of Windows with recent Microsoft Visual Studio versions
https://github.com/Colvars/colvars/pull/509 (@akohlmey)
- 508 Update LAMMPS patching method to reflect Lepton availability
https://github.com/Colvars/colvars/pull/508 (@giacomofiorin)
- 497 Increase the precision of write_multicol
https://github.com/Colvars/colvars/pull/497 (@HanatoK)
- 496 Only perform MTS automatic enable/disable for timeStepFactor > 1
https://github.com/Colvars/colvars/pull/496 (@giacomofiorin)
- 493 Remove unused branch of quaternion input function
https://github.com/Colvars/colvars/pull/493 (@giacomofiorin)
- 489 Ensure there are spaces between the fields in the header
https://github.com/Colvars/colvars/pull/489 (@HanatoK)
- 487 Use map of output streams, and return references to its elements
https://github.com/Colvars/colvars/pull/487 (@giacomofiorin, @jhenin)
- 486 Remember first step of moving restraint
https://github.com/Colvars/colvars/pull/486 (@jhenin)
- 485 Add decoupling option for moving restraints
https://github.com/Colvars/colvars/pull/485 (@jhenin)
- 483 Update Lepton via patching procedure
https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)
- 481 Make file-reading operations of input data abstractable
https://github.com/Colvars/colvars/pull/481 (@giacomofiorin)
Authors: @akohlmey, @giacomofiorin, @HanatoK, @jhenin
2023-05-17 13:29:00 -04:00
b9c940926f
silence compiler warnings
2023-04-22 17:50:41 -04:00
c6c470a2c9
compilation fix for Fedora 38 from upstream
2023-04-22 13:04:47 -04:00
fbded8d8f4
include fix from @ndtrung81
2023-04-13 20:06:35 -04:00
c68e71a24f
update Purge.list and .gitignores
2023-03-29 17:33:58 -04:00
44fc1c55f6
Merge branch 'develop' into remove-fix-latte
2023-03-29 14:43:45 -06:00
ed8b06a756
Merge pull request #3628 from lammps/fix-mdi-qmmm
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Add a fix mdi/qmmm command for running QMMM via MDI code coupling
2023-03-23 12:33:00 -04:00
08153b7b4d
trim list of known plumed source packages.
2023-03-16 21:01:32 -04:00
d8d1235773
update MDI library version to 1.4.16
2023-03-14 11:59:19 -04:00
0e2b2eb266
Merge branch 'develop' into collected-small-changes
2023-03-13 22:47:08 -04:00
92302d0f22
Merge branch 'develop' into mar2023_gpu_misc
2023-03-13 19:02:20 -04:00
21293f1c08
update links and hashes for new plumed2 releases
2023-03-13 12:10:41 -04:00
1887495434
Merge branch 'develop' into fix-mdi-qmmm
2023-03-12 00:53:40 -05:00
c96ac858bf
GPU Package: Adding JIT test for OpenCL prefetch support.
2023-03-07 21:43:19 -08:00
68ed9ec85e
Merge branch 'develop' into collected-small-changes
2023-03-07 19:39:26 -05:00
d7c783560a
GPU Package: Fixing out of bounds memory access issues with special kernel unroll optimizations.
2023-03-06 22:11:10 -08:00
37f22c8627
Misc Improvements to GPU Package
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- Optimizations for molecular systems
- Improved kernel performance and greater CPU overlap
- Reduced GPU to CPU communications for discrete devices
- Switch classic Intel makefiles to use LLVM-based compilers
- Prefetch optimizations supported for OpenCL
- Optimized data repack for quaternions
2023-03-05 21:03:12 -08:00
f658a947c6
gpu: fix broken HIP code path
2023-03-05 19:35:32 -07:00
646ef15d83
more consistent way to disable fast math for Intel OpenCL with double precision
2023-03-05 07:18:12 -05:00
2aff321187
Revert "use sin(x+pi/2) instead of cos(x) on Intel OpenCL with double precision"
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This reverts commit fa38047749
2023-03-05 07:04:20 -05:00
9cdb9283ca
another workaround for Intel GPU with OpenCL and double precision
2023-03-03 03:08:03 -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
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
ea73ddcb59
remove all files and dirs relevant to the fix latte command
2023-02-24 16:13:50 -07:00
f775de1884
Fix Kokkos compile error with NVIDIA Hopper GPU
2023-02-15 10:02:25 -07:00
88ccd546d8
Fixed bugs with gauss/gpu in bonded systems, including factor_lj in forces and energies
2023-02-09 23:55:14 -06:00
04bed1a6e0
roll back changes for vec3_scale() and vec3_scaleadd() and use temporary vector
2023-02-08 20:32:47 -05:00
09099dd29f
correct preprocessor logic for non-Linux machines
2023-02-08 16:45:16 -05:00
f67d378230
update comment and architecture name
2023-02-08 14:45:50 -05:00
912f046cd7
recover compilation of tersoff kernels with CUDA
2023-02-08 11:16:46 -05:00
30abe68c82
recover kernel failure for tersoff with mixed and single precision
2023-02-08 09:13:04 -05:00
3b4c873beb
another OpenCL bugfix attempt from Trung
2023-02-07 17:31:43 -05:00
d170f83c6d
add experimental Ada CUDA architecture support for conventional make builds.
2023-02-07 13:31:55 -05:00
bde2867251
Make Kokkos configuration compatible with RTX40x0 generation consumer GPUs
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@stanmoore1 is this the correct way add this?
2023-02-07 08:40:04 -05:00
acf7f9184d
fix failing unit tests with OpenCL
2023-02-06 18:40:59 -05:00
0885edc154
re-enable new neighbor lists with CUDA 12.0 and later
2023-02-05 03:02:19 -05:00
12079c32de
Merge branch 'develop' into fix-mdi-qmmm
2023-02-02 13:10:55 -07:00
3d3bd0d7f2
Merge branch 'develop' into collected-small-fixes
2023-02-02 02:40:50 -05:00
b8b5e385b6
Merge pull request #3630 from akohlmey/download-fallback
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Fallback URLs for downloading external libraries
2023-02-01 14:40:13 -05:00
89b37c51df
implement download fallback for traditional make build
2023-02-01 06:47:25 -05:00
957f98ddb7
Merge branch 'develop' into collected-small-fixes
2023-01-31 20:42:05 -05:00
83b578f604
BUGFIX: update ML_PACE library version (that fix compilation issue with nvcc)
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extra update doc/src/pair_pace.rst
2023-01-31 21:08:32 +01:00
e7bcdc63e5
add instructions for running 2-water QMMM PySCF problem
2023-01-31 07:43:20 -07:00
daf23068df
update n2p2 lib version for traditional make, too.
2023-01-31 07:40:13 -05:00
4f0245d542
make Kokkos lib compatible with musl-libc
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Note: this was adapted from https://github.com/kokkos/kokkos/pull/5678
to be usable without requiring C++17
2023-01-27 12:21:13 -05:00
34e8a74989
apply changes suggested by clang-tidy
2023-01-27 11:49:43 -05:00
b7dfa3db05
Whack extra files from #3532
2023-01-26 15:12:34 -07:00
