0a2b78acb8
rather than adjusting the communication cutoff, we just print out the minimum value needed and error out
...
i suspect, this communication cutoff adjustment was included into the code before it was possible to separately set it via comm_modify. stopping with an error message printing the needed/current value is cleaner, in keeping with other modules in LAMMPS and much less problematic.
2017-01-16 15:47:02 -05:00
473a3ebeef
fix for bug with compute rdf with pair reax/c. we must not copy a neighbor list, if newton settings are not compatible
...
an alternate route to address this issue would be to allow an "ANY" setting for neighbor list requests and then query the neighbor list for newton setting instead of the force class.
2017-01-15 12:05:19 -05:00
4a09399dc6
during setup, checking timestep doesn't seem to be sufficient. comparing bins and stencil point, too.
...
in addition, relevant pointers were not properly initialized to NULL
2017-01-14 17:13:22 -05:00
5821fe8dd5
correct out-of-bounds accesses
2017-01-14 17:06:23 -05:00
c31f1e9f22
add fix mscg command, example, lib
2017-01-09 13:36:40 -07:00
51fa33a407
patch 6Jan17
2017-01-06 11:14:48 -07:00
142770cb2a
enable pppm/tip4p to work with triclinic
2017-01-06 10:38:32 -07:00
63f202501b
Merge pull request #324 from ibaned/pair-table-kokkos-inherit
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get PairTableKokkos to inherit from PairTable (also fix GPU)
2017-01-06 10:10:59 -07:00
83da5d3b5d
Merge pull request #323 from akohlmey/pppm-cg-triclinic
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synchronize pppm/cg with changes in pppm and remove block on triclinic
2017-01-06 10:10:09 -07:00
ebbf60b112
Merge pull request #319 from andeplane/domain_bug
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Fixed bug in lamda_box_corners function
2017-01-06 10:03:32 -07:00
12c4fa25e8
Merge pull request #318 from andeplane/initialize_pointers
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Initializing pointers in neighbor.cpp
2017-01-06 10:03:05 -07:00
3ac58452de
Merge pull request #310 from EfremBraun/master
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Fix nvk implemented
2017-01-06 10:02:22 -07:00
9b348d567b
Merge pull request #315 from Pakketeretet2/github-tutorial-update
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GitHub tutorial update
2017-01-06 10:01:57 -07:00
467377094a
Merge pull request #314 from stanmoore1/fix-momentum-kokkos
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Fix momentum kokkos
2017-01-06 10:01:17 -07:00
5656e90b78
Merge pull request #313 from stanmoore1/kokkos_bugfixes
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Kokkos bugfixes
2017-01-06 10:00:33 -07:00
41a6a3076e
Merge pull request #309 from giacomofiorin/colvars-2016-12-22
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Update Colvars library to version 2016-12-22
2017-01-06 09:58:20 -07:00
d4e8d47387
Merge pull request #306 from timattox/USER-DPD_updates
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USER-DPD updates
2017-01-06 09:58:01 -07:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
6af56e686d
polish the introduction, some more clarifications, corrections and formatting improvements
2017-01-06 08:31:02 -05:00
eb1c6a225c
typo fixed
2017-01-06 11:54:30 +01:00
4d0a6d83bd
Merged Axel's suggestions and updated text
2017-01-06 11:51:42 +01:00
958722573f
Merge branch 'github-tutorial-update' of https://github.com/Pakketeretet2/lammps into github-tutorial-update
2017-01-06 11:44:16 +01:00
9d46670972
Updated text and images on reverse pull requests
2017-01-06 11:44:14 +01:00
1a9f2df3d0
Updated text and images on reverse pull requests
2017-01-06 11:44:00 +01:00
1310438c8b
Merge pull request #1 from akohlmey/pull-315
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some formatting updates and text rewrites for your pull request
2017-01-06 11:40:32 +01:00
9bf771207d
make PairTable::allocate() virtual
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forgot to extract this change when
separating the commits for PairTableRX
and PairTableKokkos.
2017-01-05 20:46:05 -07:00
b9144d6332
Revert "move enum to pair.h"
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This reverts commit aebc8ea826
2017-01-05 20:22:15 -07:00
267f05e5ca
protect PairTable dtor with copymode
2017-01-05 15:38:45 -07:00
aebc8ea826
move enum to pair.h
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to avoid having it be replicated
in several different locations
2017-01-05 15:38:45 -07:00
53a1de1d40
fix several GPU memory bugs in pair_table_kokkos
2017-01-05 15:38:45 -07:00
d059b5d334
fix crash in create_kokkos_tables
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the code was crashing when trying to
deep_copy or assign views that had
not been allocated
2017-01-05 15:38:45 -07:00
7cff343680
fix allocation regressions in PairTableKokkos
2017-01-05 15:38:45 -07:00
a1ac861084
PairTableKokkos : public PairTable
2017-01-05 15:38:45 -07:00
17bdb57bb4
try PairTableKokkos : public PairTable
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realize that there is a lot of copy-paste
in this codebase.
2017-01-05 15:38:45 -07:00
fe14158c10
some formatting updates and text rewrites in the "do not use git add -a" section
2017-01-04 13:13:56 -05:00
0bcbcca140
Highlighted the assignee, maintainer changes, and mentioned LAMMPS collaborator
2017-01-04 17:28:22 +01:00
4cfe122ac6
fix warning about enum comparisons
2017-01-04 08:10:08 -07:00
b46629ee39
Merge pull request #5 from ibaned/kokkos-fixes
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prevent implicit dereference of s_CTEMP
2017-01-04 08:06:55 -07:00
42bbeb3f16
NULLing pointers after delete
2017-01-04 16:04:05 +01:00
933b288ce9
Added explaination for assignee, changes pushed by others and collaborator.
2017-01-04 14:31:23 +01:00
a7c5905ca4
prevent implicit dereference of s_CTEMP
2017-01-03 15:17:33 -07:00
37d5567f6d
Fixed bug in lamda_box_corners function
2017-01-03 11:54:14 +01:00
b10d0c17ec
Initializing pointers in neighbor.cpp
2017-01-03 11:24:48 +01:00
4f45d39ac7
Add warning formatting
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Any paragraph starting with IMPORTANT NOTE: is transformed into a warning.
2017-01-03 02:34:11 +01:00
7d057d4c83
make it more explicit, that master needs to be updated and feature branches should be created from master
2017-01-02 13:02:48 -05:00
4f096dbad5
Updated some inconsistent text.
2017-01-02 18:53:28 +01:00
18b12efc9f
Small changes to tutorial text.
2017-01-02 18:25:36 +01:00
2c7fea1e0d
Second update round to text and images, a third will follow after succesful merge.
2017-01-02 18:15:08 +01:00
4d98bbdfa5
Almost done with the tutorial now
2017-01-02 18:08:14 +01:00
391ab761a4
Finally updated the github tutorial.
2017-01-02 17:55:02 +01:00
