1bd9e175e9
Merge pull request #749 from akohlmey/collected-bugfixes-and-updates
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Collected bugfixes and updates for the next patch release
2018-01-08 09:20:18 -07:00
9e9cfe5869
Merge pull request #754 from rbberger/cmake_kokkos_bugfix
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CMake bugfixes for KOKKOS builds
2018-01-08 09:16:43 -07:00
85ff0c1e46
Merge pull request #750 from stanmoore1/kk_fences
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Add Kokkos thread fences to comm pack/unpack routines
2018-01-08 09:16:16 -07:00
cc9b6118b8
Merge pull request #748 from stanmoore1/kk_docs
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Update Kokkos docs
2018-01-08 09:15:36 -07:00
09bed0c09a
Merge pull request #747 from stanmoore1/kk_reax_hist
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Fix broken charge history in fix qeq/reax/kk
2018-01-08 09:15:21 -07:00
1b51efd6b8
Merge pull request #744 from akohlmey/doc-update
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Documentation build updates
2018-01-08 09:15:02 -07:00
8888b05b18
Merge pull request #742 from rbberger/fix_python_move
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Fix python/move
2018-01-08 09:14:36 -07:00
3bb8294f31
Merge pull request #718 from timattox/USER-DPD_es_RNG
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USER-DPD: External State RNG
2018-01-08 09:13:11 -07:00
450c689ae9
Merge pull request #725 from stanmoore1/kk_update
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Update the Kokkos library in LAMMPS to v2.5.00
2018-01-08 09:12:51 -07:00
09ca7b32fc
Revert "no need to include library.o in the LAMMPS executable"
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This reverts commit 4a3a6b4455
2018-01-06 19:47:33 +01:00
3af389e6cf
Revert "no need to include library.o in the LAMMPS executable"
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This reverts commit 4a3a6b4455
2018-01-06 12:58:17 -05:00
46217db8a5
make python functions examples more complete by adding exception handling and initializing variables
2018-01-06 12:56:42 -05:00
d6d7dde653
Add error output if python evaluation failed
2018-01-06 18:54:55 +01:00
6070182f06
correctly account for individually added bonds, angles, and dihedrals
2018-01-06 11:03:48 -05:00
6c058fb56c
avoid division by zero in ewald for empty and uncharged systems. require kspace_modify gewald
2018-01-05 20:14:25 -05:00
91993b236d
avoid division by zero in PPPM for empty and uncharged systems. require kspace_modify gewald
2018-01-05 19:52:51 -05:00
5ecc3ce366
avoid division by zero when trying to run PPPM on a system without atoms
2018-01-04 20:44:40 -05:00
75f1a4f3f0
use filelink.o consistently, since filelink does not work with some compilers, e.g. nvcc
2018-01-04 20:43:53 -05:00
ffc74fca6c
Merge branch 'fix_property_atom_doc_update' of https://github.com/Pakketeretet2/lammps into collected-bugfixes-and-updates
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this closes PR #755
2018-01-04 19:46:31 -05:00
2896df2140
avoid that occasional neighbor lists requested from commands linger around for too long and thus cause segementation faults
2018-01-04 17:16:31 -05:00
c333401e72
Use bold font instead of underscores for emphasis.
2017-12-25 13:27:14 +01:00
a9e9a2046b
Fixes/clarifies the fix_property_atom docs.
2017-12-25 13:03:18 +01:00
d4f45f4f85
correct set command example in fix property/atom
2017-12-24 17:45:58 -05:00
7d07baa8ad
Better load balance fix_qeq_reax_kokkos for half neigh list
2017-12-21 11:07:51 -07:00
b9184ef441
Add special KOKKOS styles individually
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This avoids unnecessary dependencies
2017-12-20 04:51:46 -05:00
ff2b61354d
Bugfix for building LAMMPS+KOKKOS+DPD with CMake
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Resolves issue #753 , but there might be more work ahead.
2017-12-20 03:17:40 -05:00
18acc6ae47
remove some dead code
2017-12-19 15:01:11 -05:00
56e633a2cf
error out on trying to compile USER-INTEL with -DLAMMPS_BIGBIG
2017-12-19 14:54:35 -05:00
798d68c607
Edits to accelerate_kokkos.txt
2017-12-18 14:50:33 -07:00
46fe0a968b
Fix compiler warnings in atom_vec_hybrid_kokkos
2017-12-18 14:09:39 -07:00
00a9672524
Fix issue in fix_qeq_reax_kokkos, can't call child function from base constructor
2017-12-18 13:58:37 -07:00
a2756db66b
Update to Kokkos library v2.5.00
2017-12-15 16:42:06 -07:00
da83feb8ca
Merge branch 'master' into kk_update
2017-12-15 16:36:21 -07:00
a7bc3ed391
Add missing fences in comm_kokkos
2017-12-15 13:30:17 -07:00
68cf6941e1
Add Kokkos thread fences to pack/unpack routines
2017-12-15 13:01:38 -07:00
73c55ac4d1
Fix up docs after renaming
2017-12-15 14:06:16 -05:00
2a131d1416
Merge remote-tracking branch 'upstream/master' into fix_python_move
2017-12-15 13:56:54 -05:00
bcc5f49d0b
Rename fix python to fix python/invoke
2017-12-15 13:53:04 -05:00
950bfb84a9
Clean up after renaming back to fix python/move
2017-12-15 13:27:27 -05:00
4d725c3153
Revert "Rename fix python/move to move/python"
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This reverts commit 4d915dba08
2017-12-15 13:17:12 -05:00
10fa54b2fd
correct error messages. the atom style is called "smd" not "tlsph"
2017-12-13 18:44:31 -05:00
8a36cdc6bc
correct velocity output for write_data of atom style smd
2017-12-13 18:42:24 -05:00
e5cd068cd5
Merge branch 'patch-3' of https://github.com/abbatux/lammps into collected-bugfixes-and-updates
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This closes #745
2017-12-13 17:41:00 -05:00
cec22dda92
change pair style airebo/intel to compile with -DLAMMPS_BIGBIG
2017-12-13 16:20:49 -05:00
9a71efc5d5
fix neb bugfix from Emile Maras
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NEB was not working fine when using multiple proc
per replica and the keywords last/efirst or last/efirst/middle
I have corrected this in the enclosed fix_neb.cpp
I also slightly modified the nudging for this free end so that
it would be applied only when the target energy is larger than
the energy. Anyway if the target energy is lower than the energy,
the replica should relax toward the target energy without adding
any nudging.
I also modified the documentation according to this change.
2017-12-13 15:19:46 -05:00
2f857c6eda
correct fix neigh/history/omp to properly support -DLAMMPS_BIGBIG compilation
2017-12-13 15:12:14 -05:00
8a93f63de9
Update Kokkos docs
2017-12-13 10:05:53 -07:00
193252275f
A few more tweaks to charge history in fix_qeq_reax_kokkos
2017-12-12 09:54:28 -07:00
5968850306
Fix broken charge history in fix_qeq_reax_kokkos
2017-12-12 09:20:09 -07:00
3291a4fe96
Revert "no need to include library.o in the LAMMPS executable"
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This reverts commit 4a3a6b4455
2017-12-11 08:08:49 -05:00
