6dbb0230c2
Updated documentation, cleaned source
2021-02-22 22:57:45 +01:00
af974c2aba
Added pair_nnp documentation
2021-02-22 00:29:10 +01:00
28207f15b8
Switch to forward declaration in header pair_nnp.h
2021-02-21 00:13:52 +01:00
4442f38bed
Inclusion of n2p2 interface files
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- github.com/CompPhysVienna/n2p2 commit 2f05836
- example modified (less atoms)
2021-02-20 23:04:13 +01:00
f0f5962676
Merge pull request #2615 from wmbrownIntel/user-intel-hyb-fix
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Fix for hybrid pair style with certain combinations of USER-INTEL styles
2021-02-20 07:48:09 -05:00
231a495129
Merge pull request #2610 from wmbrownIntel/gpu-omp-threads
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Fixing issue from recent GPU package update with OMP_NUM_THREADS env …
2021-02-20 00:52:05 -05:00
421eb5df0e
Merge pull request #2613 from lammps/ssao_bugfix
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Fix bug in dump image SSAO depth shading
2021-02-19 18:47:41 -05:00
0f23036450
Merge pull request #2612 from rbberger/small_fixes
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Use mallinfo2 with glibc >= 2.33
2021-02-19 18:29:17 -05:00
0a355c0194
Fix bug in dump image ssao depth shading
2021-02-19 15:20:09 -07:00
d36df19a2d
Use mallinfo2 with glibc >= 2.33
2021-02-19 13:22:35 -05:00
a40db8ddf1
Fix for hybrid pair style with certain combinations of USER-INTEL styles.
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Specifically, fixes issue where memory was not zeroed correctly with a hybrid
pair style including an intel variant and a non-intel variant combined with
intel variant(s) of non-pair styles.
2021-02-19 05:59:25 -08:00
ab9552b63a
Adding some notes about KOKKOS thread settings to the package doc.
2021-02-19 05:55:37 -08:00
45c782308c
Fixing issue from recent GPU package update with OMP_NUM_THREADS env being overridden in GPU library.
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Fixing race condition with OpenMP for GPU styles using torque (missed in regression tests due to the first fix)
Documenting GPU package option for setting the number of threads (consistent with USER-INTEL and USER-OMP).
2021-02-18 21:08:18 -08:00
53fdaa5741
Merge pull request #2603 from wmbrownIntel/gpu-updateFeb2021
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GPU Package Update February 2021
2021-02-17 19:04:55 -05:00
45f6e9ec2e
whitespace
2021-02-17 18:47:41 -05:00
f367e66aba
documentation corrections, spelling fixes and updates
2021-02-17 18:47:35 -05:00
e575c5fa29
-fopenmp implies -fopenmp-simd
2021-02-17 18:30:02 -05:00
97f36d31d6
Merge pull request #2609 from akohlmey/collected-small-changes
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Python MPI compatibility improvements
2021-02-17 18:03:08 -05:00
1e5a73c468
silence warnings when using default OpenCL headers. Pick OpenCL v2.1 as default.
2021-02-17 17:36:35 -05:00
1f109b0db2
update unittest for lammps_config_has_mpi() change
2021-02-17 15:50:45 -05:00
0c34810518
lmp.mpi4py will always be false if LAMMPS has been compiled without MPI support
2021-02-17 15:29:33 -05:00
db841dd412
correct return value when no packages are installed
2021-02-17 15:28:44 -05:00
1552b0d1d6
update/correct documentation for changes to the STUBS library and its implications
2021-02-17 15:19:24 -05:00
61585b1eb6
make MPI STUBS a C++ library so its symbols won't collide when loading a real MPI library
2021-02-17 15:02:02 -05:00
742eebec2d
support checking the size of MPI communicators and fail if LAMMPS and mpi4py have a mismatch
2021-02-16 20:22:18 -05:00
f929e57261
avoid loading mpi4py if the LAMMPS executable has been built without MPI
2021-02-16 14:38:03 -05:00
286a15c452
Merge pull request #2604 from akohlmey/collected-small-changes
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Correct a few small issues
2021-02-16 14:32:31 -05:00
57b630acbb
update documentation for building the manual with PIP_OPTIONS settings
2021-02-16 12:32:37 -05:00
b37ae4aea6
propagate PIP_OPTIONS change to CMake doc build module
2021-02-16 12:26:59 -05:00
395f6f6107
Merge branch 'master' into collected-small-changes
2021-02-16 12:16:14 -05:00
4fdc7a1362
Merge pull request #2602 from ellio167/fixup_kim_cmake
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Fixup errors/issues in cmake/Modules/Packages/KIM.cmake
2021-02-16 12:15:44 -05:00
4af8de3287
Merge pull request #2600 from jrgissing/bond/react-same-type-initiators-fix
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bond/react: same-type initiators fix
2021-02-16 12:14:22 -05:00
f6454dce64
Merge pull request #2601 from rbberger/update_python_docs
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Fix docs of python module after refactor
2021-02-16 12:07:20 -05:00
e7a37877c0
apply changes to doc Makefile to limit the impact of SNL network config changes
2021-02-16 11:40:25 -05:00
7b943948ea
Point users to the LAMMPS GitHub Releases page for downloading archives
2021-02-16 06:51:50 -05:00
721c6d96cc
Removing Makefile.opencl from lib/gpu
2021-02-16 00:36:37 -08:00
775446b60f
Add GERYON_NUMA_FISSION define in CMake
2021-02-16 15:03:17 -05:00
d85a5e3290
Remove OCL_TUNE option in CMake
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The GPU package now auto-detects these settings.
2021-02-16 14:57:10 -05:00
224da33b22
Add missing fix_nh_gpu files to CMake build
2021-02-16 12:29:50 -05:00
44ab383917
Remove duplicate line in GPU/Install.sh
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Otherwise, after running
$ make yes-all
$ make no-lib
the generated Makefile.package would still contain the LMP_GPU define
2021-02-16 11:14:22 -05:00
515da32215
Fixup errors/issues in cmake/Modules/Packages/KIM.cmake
2021-02-15 16:00:47 -06:00
e2c32d12a4
Feb2021 GPU Package Update - Documentation Files
2021-02-15 11:07:43 -08:00
d256614c9f
Fix docs after PR #2592
2021-02-15 13:19:25 -05:00
d3123dd5c3
Feb2021 GPU Package Update - Core LAMMPS Files
2021-02-15 08:37:38 -08:00
e7e2d2323b
Feb2021 GPU Package Update - GPU Package Files
2021-02-15 08:20:50 -08:00
91f74cf956
permissions!
2021-02-13 20:48:31 +00:00
a60853cca6
memory leak
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introduced in recent 'create atoms' feature
2021-02-13 14:39:28 -05:00
2aa326c827
bond/react: same-type initiators fix
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previously, if/when a reaction happens could depend on the order of listed initiator atoms, if they have the same type, in some cases
2021-02-12 10:56:48 -05:00
d371278765
correct dump style cfg label generation
2021-02-11 07:54:28 -05:00
16004e8f45
Merge pull request #2587 from akohlmey/next-patch-version
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Step version strings for next patch release
2021-02-10 21:30:20 -05:00
