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177b04fb56
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Update fix_wall_region_kokkos.cpp
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2024-10-07 15:06:01 -04:00 |
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ff66b42022
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cleanup
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2024-10-07 15:04:34 -04:00 |
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af7f5a5b5e
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port surface() to KOKKOS
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2024-10-07 15:03:13 -04:00 |
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7b3762881e
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try with 4 procs
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2024-10-07 13:14:35 -05:00 |
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076bb056aa
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fixed leftover typos in the workflow file and the tester
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2024-10-07 12:59:48 -05:00 |
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e6118412b1
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remove dead code in fix qeq/ctip
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2024-10-07 13:56:04 -04:00 |
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6a46fb034d
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Tweak comments
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2024-10-07 11:11:12 -06:00 |
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31f10f9675
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add a workflow file for testing KOKKOS with the OpenMP backend
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2024-10-07 12:04:29 -05:00 |
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84c1492ce6
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fix issues with invalid subfolders, with total walltime reference that may be zero, with the output of progress.yaml for easy parsing to dictionaries, modify config_kokkos.yaml for testing with the OpenMP backend
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2024-10-07 12:01:59 -05:00 |
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9aaab458e8
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Change another shallow copy to alias
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2024-10-07 10:54:28 -06:00 |
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c44831ff90
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Fix bug when Kokkos atom map is build on host using hash
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2024-10-07 10:40:58 -06:00 |
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4eef02af5a
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updated rolling and walls
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2024-10-07 10:58:30 -05:00 |
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74d3b5de09
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added normal mode to pimdb/nvt
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2024-10-07 14:15:51 +03:00 |
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8a176ac488
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use MKL for FFTs and on Intel GPU
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2024-10-06 15:09:06 -04:00 |
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8c76600d47
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anticipate change to C++ standard
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2024-10-06 15:06:05 -04:00 |
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6a75e64879
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The primitive estimator for pimdb/nvt looks fine! The spring energy returns the value of BosonicExchange::get_potential() for the first bead and 0 for all other beads.
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2024-10-06 16:21:30 +03:00 |
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a0990abb73
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nout does not have to be a class member
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2024-10-06 07:01:35 -04:00 |
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e4c0457617
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remove dead code
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2024-10-06 06:55:38 -04:00 |
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be93e0e37b
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The virial estimator of the pimdb/nvt gives the same value as the potential energy for harmonic potential. It seems to give the correct value for bosons!
The output vector of pimdb/nvt also returns the spring energy and the primitive estimator that are still incorrect.
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2024-10-06 12:34:24 +03:00 |
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25dfb03386
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apply clang-format
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2024-10-06 00:25:53 -04:00 |
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92deb5c8dc
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revert change that breaks backward compatibility
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2024-10-05 23:15:50 -04:00 |
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6295fa0b54
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whitespace
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2024-10-05 23:07:50 -04:00 |
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7da8748e90
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add region command to list of exceptions needing the accelerator include
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2024-10-05 22:49:13 -04:00 |
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bdf1a242da
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Merge branch 'develop' into alphataubio-kokkos-fixes
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2024-10-05 22:34:01 -04:00 |
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719a64d9dd
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apply clang-format
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2024-10-05 22:25:07 -04:00 |
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6ab0b2c249
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use std::vector<>.data() to access underlying pointer
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2024-10-05 21:58:47 -04:00 |
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e142ad8dfa
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apply clang-format
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2024-10-05 21:55:24 -04:00 |
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45440abca4
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consistently use std::vector<>.data() to access the underlying data pointer
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2024-10-05 20:36:23 -04:00 |
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bcb500894c
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compute_scalar() bugfix
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2024-10-05 18:49:39 -04:00 |
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af03836dfa
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Update fix_cmap.cpp
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2024-10-05 17:03:50 -04:00 |
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a8157fc68e
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relax epsilon for kokkos_omp to pass
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2024-10-05 16:41:02 -04:00 |
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0bc554a694
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remove FIXME
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2024-10-05 16:40:32 -04:00 |
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1f61c42745
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add GroupKokkos
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2024-10-05 16:40:10 -04:00 |
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58bea0691b
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oops
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2024-10-05 13:55:33 -04:00 |
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da659c5168
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Merge branch 'alphataubio-kokkos-fixes' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-kokkos-fixes
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2024-10-05 12:02:24 -04:00 |
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2d261388c8
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Update fix_wall_region.cpp
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2024-10-05 12:02:00 -04:00 |
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de8396ea55
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Update fix_wall_region.h
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2024-10-05 12:01:34 -04:00 |
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84b50bfd26
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Update region_sphere_kokkos.cpp
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2024-10-05 11:59:50 -04:00 |
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81f96d3ea3
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Update fix_recenter_kokkos.h
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2024-10-05 11:48:18 -04:00 |
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03c3bfec3a
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Update fix_nve_limit_kokkos.cpp
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2024-10-05 11:45:41 -04:00 |
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95c18c5373
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Update fix_cmap_kokkos.cpp
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2024-10-05 11:44:57 -04:00 |
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4da644958e
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IntelLLVM is not ABI compatible with generic BLAS libraries. Use linalg instead
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2024-10-05 03:39:00 -04:00 |
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c3c5370570
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use std::vector.data() to access the underlying arrays
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2024-10-05 03:38:25 -04:00 |
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ca6e9abefa
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update a few more tests for IntelLLVM
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2024-10-05 03:37:33 -04:00 |
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e4dcdcd221
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skip KokkosOpenMP tests when Kokkos includes GPU support
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2024-10-05 03:05:04 -04:00 |
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248070c4b8
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use -fp-model precise for IntelLLVM to avoid miscompilation
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2024-10-05 02:41:03 -04:00 |
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cdd538e24e
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relax epsilon for IntelLLVM compiler
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2024-10-05 02:41:03 -04:00 |
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39f42d4c12
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simplify
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2024-10-05 01:56:31 -04:00 |
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c468537030
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correct access to raw vector data and use resize() instead of reserve() for better compatibility
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2024-10-05 01:56:19 -04:00 |
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01e9fb04b6
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must use fabs() for floating point numbers
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2024-10-05 01:55:17 -04:00 |
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