aa0d6cd75b
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2017-11-04 02:49:28 -04:00
b34000a5e1
make *_gpu_reinit() functions consistent in returning void. correct prototypes in src/GPU, too.
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this supersedes and closes #719
2017-11-04 02:49:22 -04:00
279339ebd0
Remove the now unused AIRct_ssa[] array from the NeighList class.
2017-11-03 13:42:36 -05:00
605fe53c07
USER-DPD: make the kokkos and non-kokkos fix_shardlow match more closely
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This was accomplished with several key changes:
1) Modified fix_shardlow's control flow to match fix_shardlow_kokkos so
that random numbers are pulled fromn the RNGs in exactly the same order.
2) Created random_external_state.h, a simplified version of the Kokkos
random number generator that keeps its state variables external to itself.
Thus it can be used both with and without Kokkos enabled, as long as the
caller stores and passes in the required state variable.
3) Replaced all references to random_mars.h and Kokkos_Random.hpp code in
the fix_shardlow* files with calls to the random_external_state.h code,
guaranteeing that fix_shardlow* is using an identical RNG in all cases.
Result: most (56 of 61) of our internal tests now generate the same results
with kokkos turned on or off. Four cases still differ due to what appear
to be vectorization caused rounding differences, and the fifth case
appears to be something triggered by the kokkos "atom_style hybrid" code.
2017-11-03 12:51:37 -05:00
65b77230fd
added missing "dihedral" in compute dihedral/local docs
2017-11-02 15:04:04 -04:00
91e4bcca33
BUG: openfile is called multiple times, second call stopped code with 'at keyword requires use of append yes'
2017-11-01 21:28:14 +01:00
7ef17efe2e
MAINT: Removed superfluous code.
2017-11-01 21:20:19 +01:00
8a804460f9
MAINT: Use proper data type for bigint when defining NetCDF file.
2017-11-01 21:19:55 +01:00
f6658d10b7
fix incorrect create_atoms example for selecting created atoms with a variable
2017-10-30 23:33:26 -04:00
f4d0aa3393
correct cut-n-paste bug reported by Massimo Pica Ciamarra on lammps-users
2017-10-27 11:25:57 -04:00
99a6c6edb4
Fixed a typo in manifold plane wiggle.
2017-10-26 12:33:16 -04:00
a26ffc7ff7
Reset plane wiggle in master.
2017-10-26 12:32:30 -04:00
b002e071e7
Reset some files back to upstream.
2017-10-26 12:31:30 -04:00
9f44e3e5b0
Merged upstream.
2017-10-26 12:26:34 -04:00
e79cd6c62c
Moved some stuff around.
2017-10-26 12:25:55 -04:00
82c6fd609e
Merge branch 'master' of https://www.github.com/lammps/lammps
2017-10-26 12:06:57 -04:00
2dbb44f2c6
provide Makefile.lammps template for use with bundled linalg lib
2017-10-24 13:38:04 -04:00
d1630bbe34
add missing BLAS/LAPACK functions used by LATTE to linalg lib
2017-10-24 13:22:20 -04:00
41c25877e8
Update smd_material_models.cpp
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The pressure pFinal using ShockEOS() was of the wrong sign when Gamma = 0.
2017-10-24 11:04:11 +11:00
39df9f5d94
patch 23Oct17
2017-10-23 16:07:21 -06:00
68d04119d3
Merge pull request #707 from akohlmey/granular-omp-refactor
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Updated neighbor list history processing for USER-OMP
2017-10-23 13:35:43 -06:00
0148c2ac81
updated neighbor list history processing for USER-OMP
2017-10-23 14:12:19 -04:00
253a17b6d0
Update pair_smd_tlsph.cpp
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Correction of a typo in the computation of LAME_LAMBDA.
2017-10-23 12:45:58 +11:00
a7ad12491f
Merge pull request #706 from lammps/doc-cs
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update to doc pages for new coreshell pair styles
2017-10-21 16:12:23 -06:00
2137be3219
update to doc pages for new coreshell pair styles
2017-10-21 15:50:27 -06:00
ce78f6943d
Merge pull request #705 from akohlmey/fix_rigid_bugfix
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fix segfault bug in fix rigid/small found by regression testing
2017-10-20 17:01:50 -06:00
998aedc6c1
Merge pull request #670 from vishalkenchan/pair_style/coul_wolf_cs
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add coul/wolf/cs and born/coul/wolf/cs pair styles for CORESHELL package
2017-10-20 16:09:33 -06:00
0a02c3c78c
fix segfault bug for in fix rigid/small found by regression testing
2017-10-20 16:56:06 -04:00
aaf5e87c84
Merge pull request #703 from akohlmey/custom-rigid-body-generation
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Allow rigid body generation from custom properties
2017-10-20 14:08:15 -06:00
2d0f5e277c
Merge pull request #704 from akohlmey/bond-gromos-bugfix
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Compute energy correctly for bond style gromos
2017-10-20 14:06:35 -06:00
260bbc6f9f
Merge pull request #702 from giacomofiorin/colvars-fix-the-fix
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Fix a Colvars error that was hidden by the previous segfault
2017-10-20 14:06:15 -06:00
6b34a30528
compute energy correctly for bond style gromos
2017-10-20 14:53:22 -04:00
83c7d3a1d2
update fix rigid documentation
2017-10-20 14:18:50 -04:00
961b976374
add/correct code to define rigid bodies with atomstyle/atomfile variables and via custom per-atom properties
2017-10-20 13:56:09 -04:00
ac6434e496
add input examples for custom rigid body definition
2017-10-20 13:54:45 -04:00
f479f02589
Fix a Colvars error that was hidden by the previous segfault
2017-10-20 13:41:31 -04:00
e284545c5b
added some documentation and reference example
2017-10-20 12:03:22 +02:00
e368acdaeb
Merge pull request #700 from giacomofiorin/colvars-fix
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Import segfault fix in Colvars module
2017-10-19 11:45:36 -06:00
6e7504f153
Import segfault fix in Colvars module
2017-10-19 08:09:44 -04:00
71c4edda51
add coul/wolf/cs and born/coul/wolf/cs pair styles for CORESHELL package
2017-10-19 13:21:13 +02:00
40147a7a64
Merge pull request #699 from lammps/doc-update2
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cross ref fix deform and new fix nvt/uef in doc pages
2017-10-18 16:44:18 -06:00
f709a723cd
cross ref fix deform and new fix nvt/uef
2017-10-18 15:26:15 -06:00
6dd55e49cb
Merge pull request #698 from lammps/doc-update
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small updates to recently added docs and rename of an example dir
2017-10-18 15:24:54 -06:00
281b1dc375
small updates to recently added docs and rename of an example dir
2017-10-18 14:56:47 -06:00
e93f8f8889
Merge pull request #671 from danicholson/user-uef
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USER-UEF package for extensional flow
2017-10-18 13:38:56 -06:00
35f2cfa0bf
Merge pull request #669 from urpedersen/master
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fix rhok - biasing long-range order
2017-10-18 13:31:15 -06:00
e44196c011
Merge pull request #694 from akohlmey/bond-gromos
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Add gromos bond style
2017-10-18 13:27:15 -06:00
2fe1d1b904
Merge pull request #697 from andeplane/fix_heat_bug
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Avoid checking region when not specified
2017-10-18 13:26:19 -06:00
b1b4a52b14
Merge pull request #695 from timattox/USER-DPD_small_updates
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USER-DPD small updates
2017-10-18 13:25:48 -06:00
382de50341
Merge pull request #696 from wmbrownIntel/intel-update-oct17
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Bug fix for unexpected case where a Intel bonded style is specified but there are no types
2017-10-18 13:25:07 -06:00
