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dba3eb0cf7
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make AWPMD compatible with MSVC and c++-linalg on Windows
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2022-12-28 17:39:38 -05:00 |
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57713cf9a3
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remove redundant comments from generated C++ files. clean up with clang-format.
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2022-12-28 16:44:38 -05:00 |
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f157ba2389
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add some f2c runtime functions, remove exception, avoid name conflict with libgfortran
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2022-12-28 16:00:38 -05:00 |
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1e8b2ad5a0
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whitespace fixes
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2022-12-28 13:48:43 -05:00 |
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a894cbfbb7
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update linalg README
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2022-12-28 13:48:43 -05:00 |
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119fae3b8c
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remove unused code
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2022-12-28 13:48:43 -05:00 |
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52fb2e8156
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don't need to link to Fortran runtime with linalg anymore
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2022-12-28 13:48:36 -05:00 |
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c5a87f75d6
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convert linalg library from Fortran to C++
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2022-12-28 13:18:38 -05:00 |
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7cceabe5bd
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ILAENV function does not use IPARAM2STAGE anymore
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2022-12-28 12:17:49 -05:00 |
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e1d31a5633
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Merge branch 'develop' into pod-updates
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2022-11-30 13:47:40 -05:00 |
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9b7b45bdea
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update lib/linalg README
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2022-11-29 17:27:07 -05:00 |
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e7d72040e1
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update BLAS/LAPACK to version 3.11.0 from 22 Nov 2022
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2022-11-27 18:06:01 -05:00 |
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c366441c15
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add DPOTSV and DPOTRS LAPACK functions
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2022-11-27 18:05:54 -05:00 |
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d3bb55fa4f
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update BLAS/LAPACK to version 3.11.0 from 22 Nov 2022
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2022-11-27 17:24:05 -05:00 |
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5205e208a0
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add DPOTSV and DPOTRS LAPACK functions
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2022-11-27 17:18:23 -05:00 |
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d75bf01b2d
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create Makefile for ML-POD
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2022-11-20 14:13:51 -05:00 |
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e5a808fb8d
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apply correct platform selection for OpenCL context
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2022-11-01 04:05:57 -04:00 |
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80a141d9c8
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silence compiler warnings
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2022-11-01 03:38:08 -04:00 |
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ca091b2e75
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update ELECTRODE package instructions for traditional make. fix plural/singular.
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2022-10-27 16:23:55 -04:00 |
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248b7383c7
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Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
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2022-10-24 15:50:50 -04:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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ef83f78e1e
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add md5sums for plumed 2.7.5 and 2.8.1, update default version to 2.8.1
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2022-10-21 09:28:15 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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ad54268544
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silence compiler warning
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2022-10-19 14:31:21 -04:00 |
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9d081a5916
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more adjustments for bogus timer results on Intel OpenCL
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2022-10-19 07:39:56 -04:00 |
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f867adc541
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GPU Package fix where timing disable could result in event/marker destruction before completion on accelerator during initialization.
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2022-10-19 02:16:29 -04:00 |
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51c6eddd0d
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Fix to make the property list empty for command queues when timing disabled.
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2022-10-19 02:15:39 -04:00 |
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fc8d9207c6
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update Makefile.lammps, too.
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2022-10-17 12:22:28 -04:00 |
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a981843686
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forgot updated Makefile
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2022-10-17 11:51:50 -04:00 |
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9f20347375
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update PACE library for conventional build
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2022-10-15 15:10:01 -04:00 |
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c113253e2d
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.7
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2022-10-10 13:44:02 -07:00 |
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1fb07387b9
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Merge pull request #3479 from yury-lysogorskiy/feature/pace-al
BUGFIX: address issue with compilation KOKKOS + pace/extrapolation
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2022-10-10 14:57:13 -04:00 |
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341bb57555
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Update Install.py
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2022-10-10 08:45:33 -07:00 |
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7c9666798e
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whitespace
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2022-10-08 09:34:20 -04:00 |
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7551c0a3ca
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GPU Package: Documenting some additional preprocessor flags, updating oneapi Makefile.
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2022-10-07 22:44:21 -07:00 |
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5a98a38e24
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GPU Package: Switching to parallel GPU initialization / JIT compilation.
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2022-10-07 13:25:14 -07:00 |
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f715f174bb
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GPU Package: Print OCL platform name to screen when multiple platforms
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2022-10-06 21:40:42 -07:00 |
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a6a39d47e1
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Fixing potential issues with automatic splitting of accelerators for NUMA.
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2022-10-06 20:48:02 -07:00 |
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e9f39f85d2
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Fixing issue where shared main memory property only set for NVIDIA devices.
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2022-10-06 20:05:33 -07:00 |
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7157643fdd
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Merge pull request #3315 from yury-lysogorskiy/feature/pace-al
ML_PACE with extrapolation grade / active learning
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2022-10-05 20:16:13 -04:00 |
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e51be5d6e0
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Need desul library
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2022-10-04 15:00:14 -06:00 |
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f9f9e44f2d
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Update Kokkos library in LAMMPS to v3.7.0
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2022-10-04 14:04:40 -06:00 |
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fb675028b9
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whitespace
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2022-09-29 02:42:11 -04:00 |
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71464d8314
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GPU Package: Fixing logic in OpenCL backend that could result in unnecessary device allocations.
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2022-09-28 22:30:09 -07:00 |
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6e34d21b24
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GPU Package: Switching back to timer disabling with multiple MPI tasks per GPU. Logic added to prevent mem leak.
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2022-09-28 21:02:16 -07:00 |
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de28c9b19c
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propagate new pace lib version tage and hash to lib/pace/Install.py
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2022-09-27 15:27:43 -04:00 |
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2e3fc4c054
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Merge branch 'develop' into feature/pace-al
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2022-09-25 16:01:48 -04:00 |
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8d6629cb80
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update MDI library to version 1.4.12 which plugs memory leaks on initialization
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2022-09-18 11:04:57 -04:00 |
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797a45232c
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Merge branch 'fix-pair-dump-skip' into feature/pace-al
# Conflicts:
# src/fix_pair.cpp
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2022-09-15 11:07:24 +02:00 |
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1abfec066c
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update MDI library version to 1.4.11
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2022-09-12 12:30:34 -04:00 |
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