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9cdacbdebd
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apply cast to first variable in sequence of multiplications
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2021-02-07 21:18:54 -05:00 |
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06e484d3e0
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make flags for supporting GPU archs consistent, add ampere consumer GPU arch
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2021-02-07 15:30:55 -05:00 |
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5573d01079
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Use typecast to silence CodeQL warnings
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2021-02-06 18:18:52 -05:00 |
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754a469a01
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add variable for handling cuda-mps-server
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2021-02-05 16:43:51 -05:00 |
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4166235be6
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synchronize settings with CMake support
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2021-02-05 16:43:18 -05:00 |
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d8e2f90632
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Update Kokkos library in LAMMPS to v3.3.1
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2021-01-22 21:02:05 -07:00 |
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14aac4d348
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Merge branch 'master' of github.com:lammps/lammps into kk_update_3.3.0
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2021-01-22 21:01:58 -07:00 |
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7b87f45d1a
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Merge pull request #2554 from akohlmey/accelerator-introspection
Add accelerator introspection functionality
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2021-01-18 11:59:00 -05:00 |
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efda7559c0
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Merge branch 'master' into accelerator-introspection
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2021-01-16 00:15:07 -05:00 |
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8407145e71
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remove obsolete makefiles from lib/gpu based on info from @ndtrung81
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2021-01-15 14:51:29 -05:00 |
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2a508ee976
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Merge pull request #2555 from ndtrung81/gpu-makefiles
Improvements to the GPU library Makefiles
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2021-01-15 14:25:19 -05:00 |
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537019f91f
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Made Nvidia.makefile and Opencl.makefile more compact, stored their older version
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2021-01-13 22:52:01 -06:00 |
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57db3631e5
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Added Makefile.cuda for CUDA and Makefile.opencl for OpenCL, similar to what has been done in Makefile.hip for HIP
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2021-01-13 22:50:32 -06:00 |
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56909e88b1
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implement accelerator introspection for GPU package
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2021-01-11 17:03:23 -05:00 |
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f2bdd4654e
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Update from master
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2021-01-06 08:15:37 -07:00 |
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427d037747
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Merge pull request #2508 from athomps/mliappy3
Add support for Python based models to the MLIAP package
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2020-12-29 09:59:43 -05:00 |
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78a20a988e
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add support for plumed version 2.7.0 and make it default
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2020-12-23 14:23:39 -05:00 |
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eea14c55a9
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Update Kokkos library in LAMMPS to v3.3.0
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2020-12-22 08:52:37 -07:00 |
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4c7f71bef3
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Merge branch 'master' into mliappy3
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2020-12-18 09:16:44 -05:00 |
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588198c5dd
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Add --embed to python-config for legacy build
Newer versions of Python (v3.9) do not include the python library
in their python-config --ldflags unless you also pass --embed.
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2020-12-15 16:10:52 -05:00 |
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7f29c56c8f
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update for kim-api-2.2.1
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2020-12-14 00:03:59 -06:00 |
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77168b5105
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delete hack
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2020-12-07 18:32:11 -05:00 |
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3f5a896aab
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update build system to make it auto-adapt to include python support or not into MLIAP
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2020-12-07 17:35:10 -05:00 |
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a67c4d8d05
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Fix Kokkos verison
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2020-11-30 12:23:33 -07:00 |
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a6037a957f
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Update Kokkos library in LAMMPS to v3.2.1
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2020-11-30 10:36:13 -07:00 |
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968ca6f7ba
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Add missing updates to conventional build system
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2020-11-22 02:40:17 -06:00 |
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4be2a99977
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Fix casing of the word GitHub
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2020-11-10 14:20:52 +01:00 |
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f23d831a90
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update cslib homepage URLs to use https://
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2020-10-21 16:53:30 -04:00 |
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28641bcbc7
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Merge pull request #2402 from ndtrung81/gpu-dpd
Allowed dpd/tstat/gpu and dpd/gpu to work together in pair style hybrid
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2020-10-14 17:18:02 -04:00 |
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67803fe17f
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Minor cleanup for dpd/tstat in the GPU library
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2020-09-28 11:41:39 -05:00 |
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28812b1ea7
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Merge pull request #2381 from akohlmey/collected-small-changes
Collected small changes
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2020-09-24 16:17:28 -04:00 |
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9df1bb4db0
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remove obsolete makefiles. Makefile.xk7 is on death watch but Blue Waters still has such nodes
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2020-09-22 17:47:14 -04:00 |
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459d51bbea
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Do not disable atomics for HIP
atomics are disabled for NVIDIA 1.0 cards, which should not affect ROCm HIP
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2020-09-22 22:34:24 +03:00 |
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7b4304577a
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add -std=c++11 flag to compilation of all .cpp files on Linux
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2020-09-22 10:58:54 -04:00 |
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2d7b6a9008
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remove dead code
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2020-09-22 10:12:59 -04:00 |
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7deb773440
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Update Colvars to version 2020-09-17
Small changes
Implement global map of components (@HanatoK)
https://github.com/Colvars/colvars/pull/363
Format code examples with colored background (@giacomofiorin)
https://github.com/Colvars/colvars/pull/361
replaced jacobi() with an open-source version (@jewettaij)
https://github.com/Colvars/colvars/pull/360
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2020-09-18 17:09:18 -04:00 |
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2c17652ad6
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Created another static instance for dpd/tstat in the GPU library
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2020-09-18 10:28:52 -05:00 |
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4e304177a1
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Merge pull request #2356 from giacomofiorin/colvars-update
Update Colvars to version 2020-07-07
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2020-09-16 23:37:02 -04:00 |
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6315b277c8
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Revert commit 14dfd3876a which walked-back
the NULL->nullptr changes for lib/awpmd.
Then, hand-applied a minor cleanup to comments, ala Axel's changes to the
rest of the codebase.
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2020-09-14 12:05:46 -06:00 |
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430d151660
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Revert commit 05d41cd50d which walked-back
the NULL->nullptr changes for lib/poems.
Then, hand-applied a minor cleanup to comments, ala Axel's changes to the
rest of the codebase.
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2020-09-14 12:05:46 -06:00 |
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ec1fe4e445
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update molfile plugin headers with latest versions from VMD
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2020-09-14 12:05:45 -06:00 |
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96b01f2383
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T2345: Walking back nullptr changes to lib/awpmd
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2020-09-14 12:05:45 -06:00 |
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ed57554e18
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T2345: Replace instances of NULL with nullptr
revert lib/poems to remove nullptr changes.
Walking back changes to lib as needed.
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2020-09-14 12:05:44 -06:00 |
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f524fa758d
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T2345: Replace instances of NULL with nullptr
Per guidance from Axel, revert lib/kokkos and lib/colvars
to remove nullptr changes.
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2020-09-14 12:05:44 -06:00 |
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9a5d8fd18b
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Manually resolve two rebase conflicts.
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2020-09-14 12:04:51 -06:00 |
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85c394453c
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Update Colvars to version 2020-07-07
This update contains several fixes and small new features or usability
improvements. Descriptions and authorship information can be accessed from
the pull requests listed below.
Skip the zero-step also when multiple run commands are executed in sequence (@giacomofiorin)
https://github.com/Colvars/colvars/pull/357
Do not accumulate data at step 0 (@giacomofiorin)
https://github.com/Colvars/colvars/pull/345
Support for symmetry permutations of atoms in RMSD (@jhenin)
https://github.com/Colvars/colvars/pull/344
Detect new grid parameters (@jhenin)
https://github.com/Colvars/colvars/pull/341
Only access the output streams in non-threaded regions (@giacomofiorin)
https://github.com/Colvars/colvars/pull/338
Fix incomplete setting of default colvarsRestartFrequency (@giacomofiorin)
https://github.com/Colvars/colvars/pull/334
Fix typo (@e-kwsm)
https://github.com/Colvars/colvars/pull/333
Convert the input keyword to lowercase in read_state_data_key (@HanatoK)
https://github.com/Colvars/colvars/pull/332
Implement reflecting b.c. for ext Lagrangian (@jhenin)
https://github.com/Colvars/colvars/pull/329
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2020-09-09 18:19:21 -04:00 |
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9afba50d01
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update for zstd support
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2020-09-07 21:00:45 -04:00 |
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ceed9284c1
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Merge branch 'master' into collected-small-changes
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2020-09-04 13:32:47 -04:00 |
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90c13b1b14
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update build files for plumed 2.6.1 release
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2020-09-04 11:44:39 -04:00 |
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203e42073a
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fix compilation error
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2020-09-02 22:51:14 -04:00 |
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