5115df7a38
avoid legacy compilation failures on recent ubuntu machines that only have python3-config
2023-08-12 12:45:01 -04:00
0446bdfc00
work around C++17 issue in AWPMD package
2023-08-03 21:56:04 -04:00
794e3d11df
Merge pull request #3670 from stanmoore1/kk_update_4.0
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Update Kokkos library in LAMMPS to v4.1.0
2023-08-03 17:36:22 -04:00
6e9a6e6b0b
Merge pull request #3856 from akohlmey/remove-mscg-package
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Remove MSCG package from LAMMPS distribution
2023-08-03 17:29:56 -04:00
e0055ea929
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
2023-08-03 13:42:48 -06:00
021eeae860
add workaround for failing overhead estimation test on (Intel) GPUs that only support single precision
2023-07-18 13:24:11 -04:00
74c5ca0996
move definition of struct containing double to avoid failure on Intel Xe GPU
2023-07-17 18:34:03 -04:00
fa4a3a0622
using NBOR_PREFETCH=2 gives errors with Intel Xe GPUs set to 0
2023-07-17 18:33:21 -04:00
d27ab47ed9
for clarity
2023-07-17 18:32:18 -04:00
9b7bd71ab6
remove MSCG package from LAMMPS distribution
2023-07-16 21:04:58 -04:00
78470febbd
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
2023-07-14 17:59:15 -06:00
be2e437cec
use approximation for erfc() on OpenCL for Intel since the OpenCL version seems broken
2023-07-14 10:08:59 -04:00
620c60122a
should not use pow() for computing cube, use multiplication.
2023-07-14 10:08:09 -04:00
d6412dc97b
Attempted to resolve issues with switching from acctyp4 to acctyp3 in tep, fieldp since the changes in PR #3675 , noting some changes with Intel OCL PR #3663
2023-07-08 00:50:19 -05:00
3c09aa26f9
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
2023-07-03 16:35:57 -06:00
330107b77b
Update Kokkos library in LAMMPS to v4.1.0
2023-06-29 10:42:42 -06:00
e95b10f24a
update VMD plugin headers to the latest version
2023-06-21 06:44:09 -04:00
6f5e5746b3
Update lib/kim/README
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Fix some typos and update to non-deprecated form of kim commands
2023-06-16 12:21:42 -05:00
0564d79570
Fix SYCL compile error with GNU make, see https://github.com/kokkos/kokkos/pull/6218
2023-06-14 10:52:47 -06:00
f128de7dd0
Bugfix from @ndtrung81 for indexing bug when tallying per-atom Coulomb energy
2023-06-13 15:13:16 -04:00
8ddd965127
Update Kokkos library in LAMMPS to v4.0.1
2023-06-05 15:03:28 -06:00
741db3da28
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
2023-06-05 10:55:24 -06:00
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
0be9206c08
Merge branch 'develop' into kk_update_4.0
2023-04-24 09:05:29 -06:00
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
f138117ecf
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
2023-04-18 12:36:08 -06:00
f2e1bf5116
Merge branch 'kk_update_4.0' of github.com:stanmoore1/lammps into kk_update_4.0
2023-04-18 12:35:51 -06:00
5a25d5310b
Fix bug in Makefile.kokkos
2023-04-18 12:35:30 -06:00
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
1991332887
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.0
2023-03-24 09:17:32 -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
14cb8576f4
Update Kokkos library in LAMMPS to v4.0
2023-03-03 09:22:33 -07:00
