0bc648e23e
add message quit protocol, to allow for non-quantum MD steps
2019-06-18 14:30:30 -06:00
a39a35af20
Merge pull request #1517 from jrgissing/bond/react-clarify-template-check-messages
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Bond/react: clarify reaction-template warning messages
2019-06-17 14:14:53 -04:00
1452d3d25b
Merge pull request #1516 from gtribello/master
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Using PLUMED to compute committor with LAMMPS
2019-06-17 14:14:37 -04:00
2dea4eb0e9
Merge pull request #1513 from akohlmey/user-tally-vs-hybrid
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Make USER-TALLY compute styles compatible with hybrid pair styles
2019-06-17 14:14:06 -04:00
5d73b0790f
Merge pull request #1510 from evoyiatzis/respa_class_2
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Implementation of inner/middle/outer compute methods for lj/class2
2019-06-17 14:13:47 -04:00
93fd33aad9
Merge pull request #1507 from athomps/yarray
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Back-porting of Zombie SNAP improvements
2019-06-17 14:13:28 -04:00
6536399fc3
Merge pull request #1476 from uihsnv/log_spacing
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A function logfreq3(), for logarithmic spacing
2019-06-17 14:12:59 -04:00
2f29bd29f4
Merge pull request #1430 from ndtrung81/gpu-neigh-hybrid
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Enable neighbor build on the device for pair hybrid substyles
2019-06-17 14:12:40 -04:00
4178c5167b
clarify template error/warning message
2019-06-16 14:47:07 -06:00
fd20a0606a
Merge pull request #49 from lammps/master
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rebase
2019-06-16 14:19:50 -06:00
75e2981bda
Using force_timeout call instead of throwing error for plumed stop
2019-06-16 17:52:20 +01:00
98d9a9a4d2
Added call to PLUMED with setStopFlag so that PLUMED can stop LAMMPS if it needs to. This would be needed if you were computing committors for example
2019-06-16 16:09:32 +01:00
e73b34a5b1
do not run tally callback setup multiple times per time step
2019-06-14 15:46:28 -04:00
ac57b41b4d
fix line endings and missing EOL at end
2019-06-14 07:13:06 -04:00
43e3c1520b
cleaning pair_lj_class2.h of windows line endings
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removing DOS/Windows style CR/LF line endings
2019-06-14 11:50:56 +02:00
e7116c8680
Update pair_class2.txt
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Addition of a few lines in the documentation file
2019-06-14 09:04:03 +02:00
4d7d3a5d53
Switched algorithm for compute_yi to one based on zlist ordering
2019-06-13 15:56:18 -06:00
c1550ba29b
implementation of inner/middle/outer for lj/class2
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Implementation of inner/middle/outer functions in style lj/class2 to enable integration with respa
2019-06-13 22:23:01 +02:00
5fb505ca8c
Fixed typo
2019-06-13 10:24:18 -06:00
67a1a63f5f
Removed old text
2019-06-13 10:10:37 -06:00
65b87fa278
Updated SNAP in KOKKOS package so it compiles and runs
2019-06-13 09:54:56 -06:00
c5c03230cb
Not part of this pull request
2019-06-12 17:05:47 -06:00
be5d3d6a19
Not part of this pull request
2019-06-12 17:04:22 -06:00
f8e257d219
Not part of this pull request
2019-06-12 17:04:05 -06:00
3f523ea906
Not part of this pull request
2019-06-12 17:02:59 -06:00
a973700295
Completed back-porting of Zombie SNAP improvements, particularly noteworthy is reduction in memory footprint, elimination of most multidimensional arrays, elimination of diagonal_style, elimination of Z array in force calculation.
2019-06-12 16:42:28 -06:00
daa53e3008
Merge pull request #1469 from julient31/pppm_spin
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Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
2019-06-12 14:50:18 -04:00
7a33d1e328
Code cleanup
2019-06-12 11:36:42 -06:00
0559e155f2
Implemented lists instead of multidim arrays
2019-06-11 18:24:02 -06:00
0b25d2feef
Merge pull request #1504 from akohlmey/collected-small-fixes
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Collected small bugfixes and changes
2019-06-11 20:20:19 -04:00
1c1491eebf
Merge pull request #1506 from sniblett402/patch-1
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Bugfix for bond_style table with MPI
2019-06-11 19:10:41 -04:00
400751f30f
remove redundant call to broadcast r0
2019-06-11 19:09:23 -04:00
4fbf96a353
Bugfix for bond_style table with MPI
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Summary
Very small bug fix - an incorrect MPI datatype was causing undefined behaviour for tabulated bond potentials (bond_style table).
Author(s)
Sam Niblett, LBNL
Licensing
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
Backward Compatibility
No impact
Implementation Notes
The equilibrium bond length of the tabulated potential (tb->r0) was incorrectly specified as an MPI_INT during a broadcast. Therefore, all non-root processes received a truncated value of this parameter. This simple fix produced the expected behaviour for me.
2019-06-11 13:48:01 -07:00
1dc8bb163d
Merge pull request #1485 from Adrian-Diaz/memcpy2memmove
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replace some calls to `memcpy()` with calls to `memmove()`
2019-06-11 14:07:46 -04:00
bb0240d8eb
Merge pull request #1501 from uihsnv/vim_files
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Simplify and update vim syntax highlighting files
2019-06-11 14:06:58 -04:00
fd592d510f
Merge branch 'collected-small-fixes' of github.com:akohlmey/lammps into collected-small-fixes
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# Conflicts:
# cmake/CMakeLists.txt
2019-06-11 14:03:27 -04:00
dbafb92dd5
cmake minor cleanup and removal of redundant code and empty lines
2019-06-11 14:02:41 -04:00
83060f0902
Merge branch 'master' into collected-small-fixes
2019-06-11 13:35:42 -04:00
fd55d7d367
update list of known LAMMPS keywords
2019-06-11 11:15:04 -04:00
3d5db63381
minor cleanup
2019-06-11 10:36:04 -04:00
42b0cb5e3e
Merge pull request #1502 from rbberger/cmake_cleanup
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Refactor CMake configuration
2019-06-11 10:19:07 -04:00
4cee333c07
need to use C++ compiler when checking for includes
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this is the same bugfix as in PR #1504
2019-06-11 07:12:39 -04:00
7f4c611e21
must use C++ compiler to check for include files
2019-06-11 06:51:03 -04:00
fe29572737
Merge pull request #1496 from akkamesh/enh-ext-reaxc
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reaxc/qeq optimization - using kokkos hierarchical parallelism
2019-06-10 21:37:12 -04:00
9421466f57
Merge branch 'master' into enh-ext-reaxc
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Resolved Merge Conflict in src/KOKKOS/kokkos.cpp
2019-06-10 20:14:40 -04:00
8d985e53f4
Merge pull request #1494 from mkanski/extep_hybrid
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Fix for extep when NULL or only some elements from potential file are used.
2019-06-10 20:04:24 -04:00
e72ac92a7f
Merge pull request #1422 from stanmoore1/team_opt
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Optimize KOKKOS package for small systems
2019-06-10 20:03:53 -04:00
3e2f3a8058
avoid a case of mixing malloc()/free() with new/delete
2019-06-10 18:22:04 -04:00
72b295d7f4
add support for internal style variables to info command
2019-06-10 18:21:17 -04:00
fa76472135
Add Kamesh as contributing author to fix_qeq_reax_kokkos
2019-06-10 15:48:53 -06:00
