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7bed09c25a
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Bugfix from Trung for running EAM on GPUs with OpenCL.
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2025-05-30 16:41:44 -04:00 |
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3b17ea5363
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Merge pull request #4556 from Colvars/colvars-update
Update Colvars library to version 2025-04-18
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2025-05-05 20:03:27 -04:00 |
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cba479bf6e
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Update Colvars library to version 2025-04-18
The following is a list of pull requests relevant to LAMMPS in the Colvars repository since 2024-08-06:
- 752 New tool poisson_integrator_conv
https://github.com/Colvars/colvars/pull/752 (@jhenin)
- 733 Custom grids for all biases
https://github.com/Colvars/colvars/pull/733 (@giacomofiorin, @jhenin)
- 776 Avoid error in acos and asin with fast-math
https://github.com/Colvars/colvars/pull/776 (@jhenin)
- 773 fix: fix the clang build test failure of OPES
https://github.com/Colvars/colvars/pull/773 (@HanatoK)
- 768 fix: clamp the input values of asin and acos in case of fast math on aarch64
https://github.com/Colvars/colvars/pull/768 (@HanatoK)
- 761 Add debug code for the Jacobi failure
https://github.com/Colvars/colvars/pull/761 (@HanatoK)
- 759 min_image fix; Saves long runs from crashes;
https://github.com/Colvars/colvars/pull/759 (@PolyachenkoYA)
- 757 Fix MSVC OpenMP issue
https://github.com/Colvars/colvars/pull/757 (@HanatoK)
- 755 Fix indentation of 'Init CVC' message in standard output
https://github.com/Colvars/colvars/pull/755 (@jhenin)
- 750 Optimize and simplify the calculation of dihedral gradients
https://github.com/Colvars/colvars/pull/750 (@HanatoK)
- 749 Add references to new Colvars paper
https://github.com/Colvars/colvars/pull/749 (@jhenin, @giacomofiorin)
- 740 Report the specific C++ standard at init time, stop warning about C++97/03
https://github.com/Colvars/colvars/pull/740 (@giacomofiorin)
- 731 Improve detection of hard/mathematical boundaries
https://github.com/Colvars/colvars/pull/731 (@giacomofiorin)
- 729 Optimize the fit gradients
https://github.com/Colvars/colvars/pull/729 (@HanatoK, @jhenin)
- 728 Fix undefined behavior when getting the current working directory from std::filesystem
https://github.com/Colvars/colvars/pull/728 (@giacomofiorin)
- 727 Add patchversion scripting command
https://github.com/Colvars/colvars/pull/727 (@giacomofiorin)
- 724 Fix gradients and metric functions of distanceDir
https://github.com/Colvars/colvars/pull/724 (@giacomofiorin)
- 715 Add missing rotation in orientation component
https://github.com/Colvars/colvars/pull/715 (@giacomofiorin)
- 713 fix: try to solve #87 for non-scala components
https://github.com/Colvars/colvars/pull/713 (@HanatoK)
- 709 Implementation of OPES in Colvars
https://github.com/Colvars/colvars/pull/709 (@HanatoK, @giacomofiorin, @jhenin)
- 706 BUGFIX for Segmentation fault in colvarbias_meta::calc_energy() with useGrids off
https://github.com/Colvars/colvars/pull/706 (@alphataubio)
- 570 enable use of CVs defined by PyTorch neural network models
https://github.com/Colvars/colvars/pull/570 (@zwpku, @giacomofiorin, @HanatoK, @jhenin)
Authors: @alphataubio, @EzryStIago, @giacomofiorin, @HanatoK, @jhenin, @PolyachenkoYA, @zwpku
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2025-04-30 15:32:30 -04:00 |
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053792ed47
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fix typo detected by copilot
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2025-04-28 23:14:54 -04:00 |
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67c6dc492b
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update to ScaFaCoS version 1.0.4
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2025-04-25 20:03:06 -04:00 |
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3b69cf6011
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.6.0
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2025-03-31 11:46:30 -06:00 |
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b7b9a4a599
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Update Kokkos library in LAMMPS to v4.6.0
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2025-03-28 15:29:14 -06:00 |
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bbd057891a
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wrong qi*qj cuda code
correction of cutsq[mtype].z instead of extra[j].x !
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2025-03-24 15:35:34 +01:00 |
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2c3824bdd0
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update remaining places that used to support -DLAMMPS_SMALLSMALL
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2025-03-15 02:11:50 -04:00 |
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361914f3f1
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remove references to SMALLSMALL from GPU library
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2025-03-14 16:31:30 -04:00 |
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599ff11eb0
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remove compatibility for compiling LAMMPS with Python 2.x and Python 3.5 and older
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2025-02-08 05:05:00 -05:00 |
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8e90e77a64
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remove accidentally renamed file
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2025-01-31 23:21:54 -05:00 |
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f4b8200bcc
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download plumed-2.9.3 by default now
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2025-01-21 10:39:08 -05:00 |
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38c3477d2f
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Merge pull request #4394 from rbberger/find-package-pace
ml-pace: allow linking to existing pace library
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2025-01-09 19:41:19 -05:00 |
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50bda6077c
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Merge pull request #4430 from akohlmey/update-linalg
Update linalg to version 1.4.2 corresponding to LAPACK 3.12.1
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2025-01-08 21:53:33 -05:00 |
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748046089c
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add another couple of dependent functions
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2025-01-08 16:32:56 -05:00 |
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f3425ebfbf
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add one more missing dependency
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2025-01-08 16:21:08 -05:00 |
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e7d9244184
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add missing dependency
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2025-01-08 16:14:28 -05:00 |
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8ec9f37611
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update linalg to version 1.4 corresponding to LAPACK 3.12.1
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2025-01-08 15:52:30 -05:00 |
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ec7be395ea
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ml-pace: update tag
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2025-01-08 11:48:34 -07:00 |
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c27ca94660
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Update Kokkos library in LAMMPS to v4.5.1
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2024-12-24 09:58:51 -07:00 |
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7f68aeb6d5
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Update Kokkos library in LAMMPS to v4.5.0
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2024-12-13 09:23:03 -07:00 |
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92f2a743ef
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Merge pull request #4375 from akohlmey/collected-small-changes
Collected small changes and updates
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2024-11-12 17:55:25 -05:00 |
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a1a2a54f72
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update linalg for ML-QUIP
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2024-11-09 04:14:11 -05:00 |
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a832a4a1c9
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fixed a bug with three_ilist when used with pair hybrid
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2024-11-05 16:38:06 -06:00 |
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b2e8648e6c
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enable deprecated APIs for HDF5
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2024-10-04 12:32:09 -04:00 |
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db4c6fbaaa
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restore changes from Kokkos upstream to support GFX1103 chips (Radeon 7xxM and 8xxM) with HIP
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2024-09-30 17:59:40 -04:00 |
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80832ce763
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Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.4.0
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2024-09-23 16:14:12 -06:00 |
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e95de835c0
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Tweak build defaults
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2024-09-23 15:38:29 -06:00 |
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1ac9f0801c
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update build support for using LAPACK with RHEO instead of GSL
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2024-09-18 19:55:59 -04:00 |
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9f867b5f54
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add LAPACK functions for matrix inversion via Cholesky decomposition
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2024-09-18 19:13:37 -04:00 |
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487f7ade68
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Update Kokkos library in LAMMPS to v4.4.1
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2024-09-13 12:14:49 -06:00 |
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9525dae7b9
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Merge branch 'develop' into kk_update_4.4.0
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2024-09-11 13:35:32 -04:00 |
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a44955dd2e
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Update Kokkos library in LAMMPS to v4.4.0
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2024-09-11 09:20:36 -06:00 |
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b74ef238c9
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Merge branch 'develop' into collected-small-fixes
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2024-09-10 23:32:37 -04:00 |
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4a11b96635
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update with upstream
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2024-09-10 23:31:37 -04:00 |
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b16bb27184
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revert to using the max number of blocks on device for each pass, as the number of blocks (32767 or 65535) already saturates the number of SMs anyway
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2024-09-10 09:47:07 -05:00 |
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c63c88f8b6
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reduced the max number of blocks for each transpose
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2024-09-10 08:58:42 -05:00 |
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f398add7d5
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fixed the value of shift being the number of rows processed in each chunk (g2y_m * b2y)
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2024-09-10 00:36:13 -05:00 |
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23bdc5ddc2
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Allowed number of blocks greater than 65,535 for k_transpose
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2024-09-10 00:18:50 -05:00 |
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b09e88a179
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Merge pull request #4314 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-09-06 16:24:31 -04:00 |
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597c53756e
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update plumed library to version 2.9.2
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2024-09-03 22:33:39 -04:00 |
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af560356fe
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Merge branch 'develop' of https://github.com/lammps/lammps into aurora_updates
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2024-08-29 12:50:17 -05:00 |
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a8447b419d
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fix bug causing memory corruption and clean up lmp_f2c.h header
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2024-08-18 21:34:15 -04:00 |
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133dee9ac1
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Update Colvars library to version 2024-06-04
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2024-08-06 01:07:43 +02:00 |
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208216ba3d
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Merge branch 'kokkos-amd-gfx1103-support' into collected-small-fixes
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2024-07-30 08:46:22 -04:00 |
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cb6e71b72f
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fix typo
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2024-07-30 08:46:01 -04:00 |
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41254b26c7
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backward compatibility not needed
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2024-07-29 17:01:34 -04:00 |
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e6a708d253
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add support for AMD Phoenix APUs with HIP
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2024-07-28 20:49:17 -04:00 |
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26aba2c314
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silence compiler warnings
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2024-07-28 11:49:27 -04:00 |
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