c19d2011bb
Merge pull request #334 from sstrong99/flow_gauss_changeRef
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Updated the reference for the flow/gauss method
2017-01-17 09:12:22 -07:00
973bef4d45
Merge pull request #332 from akohlmey/coord-atom-orientorder-atom-enhancements
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Coord atom orientorder atom enhancements
2017-01-17 09:11:45 -07:00
1b9e50c8cb
Merge pull request #331 from timattox/USER-DPD_fix_example_typo
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USER-DPD: fix a typo in the DPD-H example input; update reference output.
2017-01-17 09:08:14 -07:00
252e07e083
Merge pull request #330 from akohlmey/collected-small-bugfixes
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Collected small bugfixes
2017-01-17 09:08:00 -07:00
74a661ae26
Merge pull request #328 from akohlmey/print-last-command-on-error
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print the last input line, when error->all() is called
2017-01-17 09:05:19 -07:00
d8bc590aaf
Merge pull request #327 from stanmoore1/kokkos_lib_update
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Updating Kokkos lib
2017-01-17 09:04:12 -07:00
c9bea60710
Merge pull request #326 from Pakketeretet2/github-tutorial-update
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Updated images of succesful merge.
2017-01-17 09:03:46 -07:00
5cd856c97f
fix spring doc page update
2017-01-17 09:02:56 -07:00
2f13365cf5
avoid spurious error message, when no storage fix is active/used
2017-01-16 17:08:00 -05:00
3f46b6d782
fix bugs from incorrect code synchronization
2017-01-16 11:15:54 -05:00
5abd6e5122
reordering operations in Pair::init_style() to avoid segfaults w/o a kspace style
2017-01-16 11:08:48 -05:00
98ceb6feb1
add missing html files to lammps.book
2017-01-13 18:11:23 -05:00
61cff85435
avoid not only division by zero, but also computing variance for short runs with insufficient resolution
2017-01-13 14:35:35 -05:00
aa0b327f7e
Merge branch 'bugfix_dividebyzero' of https://github.com/timattox/lammps_USER-DPD into collected-small-bugfixes
2017-01-13 14:26:10 -05:00
04fe071968
Merge pull request #6 from ibaned/cuda-lj-ctor-warning
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fix a CUDA constructor warning
2017-01-13 12:13:43 -07:00
78498715b4
Protect from divide by zero in mpi_timings() when printing results.
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e.g. If neighbor list(s) are never rebuilt, the Neigh time will be zero.
2017-01-13 13:32:15 -05:00
b2f67fea30
Merge branch 'collected-small-bugfixes' of github.com:akohlmey/lammps into collected-small-bugfixes
2017-01-13 08:12:10 -05:00
c59bcf31d1
change $MKLROOT to $(MKLROOT) as reported by @WeiLiPenguin
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This closes #336
2017-01-13 08:10:51 -05:00
2540fc281c
Merge branch 'flow_gauss_changeRef' of github.com:sstrong99/lammps into pull-334
2017-01-12 23:54:52 -05:00
e8e03dd440
Updated the reference for the flow/gauss method, the new reference is much more comprehensive
2017-01-12 23:44:33 -05:00
c94030d966
put pair_lj_coul in kokkos_type.h
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also rename pair_lj_coul_gromacs
so it doesn't conflict with the
one now in kokkos_type.h
2017-01-12 13:37:53 -07:00
1229f6f60b
Updated the reference for the flow/gauss method, the new reference is much more comprehensive
2017-01-12 10:15:18 -07:00
0b081b0086
whitespace cleanup
2017-01-11 21:05:32 -05:00
8e1cf6643c
apply bugfix to fix wall/gran by eric_lyster@agilent.com on lammps-users
2017-01-11 20:59:40 -05:00
6950a99162
Revert "remove obsolete warning about fix rigid image flag restrictions"
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This reverts commit 51e52b477a
2017-01-11 19:49:58 -05:00
9f4e5e0661
fix a CUDA constructor warning
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The class params_lj_coul was copy-pasted
into many different pair styles, and only
one of them had the proper KOKKOS_INLINE_FUNCTION
annotations for CUDA.
created a header file for this class that
most of the pair styles now include.
One pair style did add extra members,
so it keeps a local copy of the class.
2017-01-11 09:11:35 -07:00
34cb4027df
make formatting comment consistent
2017-01-11 07:46:07 -05:00
1d0e600ab7
formatting improvements and small corrections for timer settings and output discussions
2017-01-10 23:47:14 -05:00
7162cafdf5
Squelching output from Makefile
2017-01-10 14:46:30 -07:00
ee9e7cfbd5
Fixing Kokkos CUDA Makefile issue
2017-01-10 13:22:36 -07:00
7839c335da
Fixing compile error with Kokkos CUDA Makefiles
2017-01-10 13:05:00 -07:00
622d926849
adapt example inputs for TAD and PRD to the change in compute coord/atom
2017-01-10 13:41:35 -05:00
92d15d4a89
replace string compare with enums, fix memory leak, formatting cleanup
2017-01-10 12:52:37 -05:00
95706ac846
import contributed code for computes coord/atom and orientorder/atom
2017-01-10 12:29:22 -05:00
d06688bb91
USER-DPD: fix a typo in the DPD-H example input; update reference output.
2017-01-10 12:11:20 -05:00
d014e00e53
ignore some newly added styles from packages.
2017-01-09 17:51:38 -05:00
0db2a07993
another workaround for duplicate labels (which sphinx does not like)
2017-01-09 17:51:19 -05:00
33412c76ed
correct some formatting issues with USER-NC-DUMP
2017-01-09 17:50:49 -05:00
e5ac49d1de
Merge branch 'master' into collected-small-bugfixes
2017-01-09 17:13:46 -05:00
1a81da0f73
print the last input line, when error->all() is called
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this should help tracking down input file errors for many
common cases without having to repeat the run with -echo screen
and avoid having to explain how to use that feature all the time
2017-01-09 17:03:06 -05:00
c31f1e9f22
add fix mscg command, example, lib
2017-01-09 13:36:40 -07:00
ebd25cc078
Updating docs for Kokkos package
2017-01-09 12:40:33 -07:00
9250a55923
Adding enable_lambda to KOKKOS_CUDA_OPTIONS
2017-01-09 12:24:30 -07:00
a9f0b7d523
Updating Kokkos lib
2017-01-09 10:39:46 -07:00
20f8a8c219
Merge branch 'master' into github-tutorial-update
2017-01-09 14:38:09 +01:00
09af780aa8
remove misleading comments
2017-01-06 21:31:39 -05:00
51e52b477a
remove obsolete warning about fix rigid image flag restrictions
2017-01-06 21:30:33 -05:00
20a4e365b7
reduce warning when processing manual with sphinx
2017-01-06 21:30:13 -05:00
51fa33a407
patch 6Jan17
2017-01-06 11:14:48 -07:00
ccd09e3967
Updated images of succesful merge.
2017-01-06 19:04:26 +01:00
