70ca055113
Add workaround to compile with HIP, new neighbor code still needs to be ported
2021-02-23 11:28:05 -05:00
2a0b7a26c0
Add missing cq() getter
2021-02-23 11:26:07 -05:00
446a068159
Use hipGetDeviceProperties to avoid int overflows
2021-02-23 10:14:05 -05:00
d44af3256d
Fix lal_charmm.cu to support HIP compilation
2021-02-23 09:51:27 -05:00
ce4dc4e2c6
Merge pull request #2617 from akohlmey/build-opencl-loader
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Build and link a static OpenCL ICD loader library by default instead of system OpenCL lib
2021-02-22 13:37:17 -05:00
1bf2e18bcd
Merge pull request #2614 from akohlmey/collected-small-changes
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Collected small changes and bugfixes
2021-02-22 13:31:37 -05:00
2378850085
Merge pull request #2616 from jrgissing/bond/react-updates
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Bond/react updates
2021-02-22 11:12:57 -05:00
910c78449b
Merge pull request #2618 from rbberger/pylammps_history
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Make PyLammps command history feature optional
2021-02-22 10:57:51 -05:00
f3ee948450
need to use column 1 in fix ave/time example
2021-02-22 07:10:35 -05:00
f467832e0f
Make PyLammps command history feature optional
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PyLammps so far has been saving a history for every executed command. This was
originally added to allow writing out the commands of interactive PyLammps
sessions as regular input scripts.
This commit disables this history by default, which avoids the small, but
rising memory consumption over time. It can be enabled and disabled with the
enable_cmd_history property. There is also now a method to clear the history
at any time.
2021-02-22 01:29:50 -05:00
4786391fad
must explicitly register fix gpu
2021-02-21 20:40:11 -05:00
e0e89c588b
correct library prefix name use also for building libyaml
2021-02-21 17:11:38 -05:00
db95552f2b
update md5sum for updated archive (again)
2021-02-21 16:42:30 -05:00
1a68d761a3
correct how to construct the path to the generated OpenCL lib
2021-02-21 16:21:45 -05:00
06f6766ed6
CMAKE_FIND_LIBRARY_PREFIXES is a path. must use plain "lib" instead, but there is a variable for the suffix
2021-02-21 16:20:36 -05:00
826c618aa9
replace a few more cases of atoi()/atof() with utils::*numeric() functions
2021-02-21 15:09:50 -05:00
0c6671ad64
do not always add styles that depend on other packages
2021-02-21 11:06:58 -05:00
24079e9302
update docs
2021-02-21 10:45:01 -05:00
70327861b2
update for improved OpenCL stub driver with tests
2021-02-21 09:43:56 -05:00
d025b281cf
Build and link a static OpenCL loader library for all platforms
2021-02-21 01:28:44 -05:00
d5917652d4
remove output that is no longer necessary. settings are adapted automatically
2021-02-20 23:50:55 -05:00
d9941b1648
Update in.tiny_nylon.stabilized_variable_probability
2021-02-20 20:29:39 -05:00
196b6b9273
variable probability fix
2021-02-20 20:22:53 -05:00
7d9187cff8
eval reaction prob after constraints check
2021-02-20 16:24:24 -05:00
80ae5ba7ac
refactor constraints check
2021-02-20 15:14:42 -05:00
a98177c366
ring_check refactor
2021-02-20 15:07:50 -05:00
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
99ff0bb4d2
fix cut-n-paste bug
2021-02-19 16:57:49 -05:00
d36df19a2d
Use mallinfo2 with glibc >= 2.33
2021-02-19 13:22:35 -05:00
fd67f83bb7
replace atoi() with utils::inumeric()
2021-02-19 10:27:31 -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
