c4c5f9a32e
2 new computes: chunk/spread/atom and reduce/chunk
2018-08-31 13:44:49 -06:00
8f5512eafe
patch 31Aug18
2018-08-31 09:49:35 -06:00
447a6c3373
Merge pull request #1085 from akohlmey/silence-user-cgsdk-warnings
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Silence USER-CGSD warnings
2018-08-29 07:50:11 -06:00
40e7ea83a3
Merge pull request #1084 from rbberger/cmake-and-warning-suppression-bugs
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Fixes various compilation issues
2018-08-29 07:49:52 -06:00
ed61ed5b56
Merge pull request #1082 from jrgissing/bond/react-competing-reactions
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Bond/react: treatment of simultaneous competing reactions
2018-08-29 07:49:25 -06:00
c61f9248f4
Merge pull request #987 from sergeylishchuk/master
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Added Axilrod-Teller manybody potential
2018-08-29 07:48:22 -06:00
03654b2b7f
rename define to better fit LAMMPS' logic
2018-08-28 15:19:07 -04:00
eb850c5326
silence compiler warning about unused static function in shared include file
2018-08-28 15:17:31 -04:00
a404da02d5
Use LMP_UNUSED_PARAM macro instead of existing workarounds
2018-08-27 22:36:38 -04:00
71bc72ec13
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
02f131c544
Fix USER-OMP compilation with CMake
2018-08-27 22:11:15 -04:00
a103bd4de2
Correct compilation error introduced by #1077
2018-08-27 21:25:48 -04:00
41fff2979e
Merge pull request #1077 from dschwen/warnings_1076
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Fix compile warnings when building with pedantic flags
2018-08-27 17:14:34 -06:00
31ed3f7178
more changes to insure each triplet IJK computed exactly once
2018-08-27 17:09:59 -06:00
b05aa62c49
correctly exclude atoms from simultaneous competing reactions
2018-08-25 15:46:48 -06:00
38a998c03c
Fix misc. warnings ( #1076 )
2018-08-24 14:58:28 -06:00
c01fb5f701
new loop structure in pair ATM
2018-08-24 14:33:06 -06:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
19976bb94f
Fixup conditionally used params ( #1076 )
2018-08-24 10:42:08 -06:00
7a2cb10864
Remove unused variable ( #1076 )
2018-08-24 10:42:08 -06:00
fd6792c6be
Fix unused params in GRANULAR ( #1076 )
2018-08-24 10:42:08 -06:00
1abeec3a43
Fix initialization order ( #1076 )
2018-08-24 10:42:08 -06:00
44bda245a6
resolution of cutoff issues
2018-08-24 09:36:39 -06:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
7238d4af94
Fix logic warnings ( #1076 )
2018-08-23 10:08:36 -06:00
dd923edf15
Fix unused parameters in memory.h ( #1076 )
2018-08-23 09:20:02 -06:00
59d3af44f2
use c++ style system headers
2018-08-23 10:27:51 -04:00
929185da07
Merge branch 'master' into axilrod-teller
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# Conflicts:
# cmake/CMakeLists.txt
# doc/src/Commands.txt
# doc/src/Commands_bond.txt
# doc/src/Howto.txt
# doc/src/Howto_bioFF.txt
# doc/src/Howto_coreshell.txt
# doc/src/Howto_couple.txt
# doc/src/Howto_diffusion.txt
# doc/src/Howto_dispersion.txt
# doc/src/Howto_granular.txt
# doc/src/Howto_library.txt
# doc/src/Howto_multiple.txt
# doc/src/Howto_replica.txt
# doc/src/Howto_restart.txt
# doc/src/Howto_temperature.txt
# doc/src/Howto_tip4p.txt
# doc/src/Intro.txt
# doc/src/Intro_authors.txt
# doc/src/Intro_features.txt
# doc/src/Intro_nonfeatures.txt
# doc/src/Manual.txt
# doc/src/Manual_version.txt
# doc/src/Packages.txt
# doc/src/Packages_details.txt
# doc/src/Packages_standard.txt
# doc/src/Packages_user.txt
# doc/src/Section_start.txt
# doc/src/Speed.txt
# doc/src/Speed_compare.txt
# doc/src/Speed_gpu.txt
# doc/src/Speed_intel.txt
# doc/src/Speed_kokkos.txt
# doc/src/Speed_measure.txt
# doc/src/Speed_omp.txt
# doc/src/Speed_opt.txt
# doc/src/Speed_packages.txt
# doc/src/Speed_tips.txt
# doc/src/fix_deform.txt
# doc/src/fix_external.txt
# doc/src/fix_property_atom.txt
# doc/src/lammps.book
# doc/src/neb.txt
# doc/src/pair_eam.txt
# doc/src/prd.txt
# doc/src/run_style.txt
# doc/src/temper.txt
# src/version.h
2018-08-23 10:06:47 -04:00
4b2629d8ba
recompile/recompute/reinit -> re-compile/re-compute/re-init
2018-08-22 22:18:16 -04:00
b47e492233
patch 22Aug18
2018-08-22 08:45:41 -06:00
2baa0b3452
nasty little bug
2018-08-22 03:32:17 -06:00
fd0b041e0e
remove debugging comments
2018-08-21 21:10:34 -06:00
95d462e5d3
bond/react: better template validity check
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now always throws error if a bond type changes, but both of of the involved atoms are too close to edge of template
2018-08-21 02:28:53 -06:00
937d4707dc
proposed SJP changes for 2nd cutoff_triple
2018-08-20 15:03:21 -06:00
73540e6b44
remove unneeded comments
2018-08-16 22:33:38 -04:00
b7d64e0374
patch 16Aug18
2018-08-16 11:55:57 -06:00
ccacf0d4bb
Merge pull request #1048 from lammps/doc-reorg-start
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Documentation Refactoring: Section Start
2018-08-15 15:25:17 -06:00
6069d392a3
favor qsort over mergesort for stable release
2018-08-15 16:44:31 -04:00
c9131cf1de
drop FFTW2 support, and change doc pages
2018-08-15 13:54:37 -06:00
7ec52784cb
more changes to doc pages and CMakeLists.txt
2018-08-14 15:44:25 -06:00
aca9416c7f
Merge branch 'master' into doc-reorg-start and resolve merge conflicts with master
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Conflicts:
doc/src/Speed_kokkos.txt
doc/src/package.txt
2018-08-09 20:18:12 +02:00
6663fbeb11
Merge pull request #928 from akohlmey/fix-rcb-balance-issue
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Fix rcb balance issue
2018-08-09 10:24:38 -06:00
9dde50a4f2
Merge pull request #1042 from akohlmey/kokkos-vs-gpu-direct
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Kokkos vs gpu direct
2018-08-09 09:25:24 -06:00
a97ad15d22
update .gitignore
2018-08-09 17:13:06 +02:00
d5594350c4
change zero-size shrink box to original box
2018-08-09 08:50:11 -06:00
9521814441
rename Kokkos::gpu_direct to Kokkos::gpu_direct_flag
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This is for consistency with other parts of LAMMPS where
such variables have "flag" in their name. Also reduces
confusion with have_gpu_direct() function.
When we can safely detect, that GPU-direct is not available,
change the default setting of Kokkos::gpu_direct_flag from 1 to 0
2018-08-09 04:52:58 -04:00
dd9fed11dc
use '-pk kokkos gpu/direct on/off' consistently in comments and docs
2018-08-09 04:16:22 -04:00
01b8134746
Small tweak to GPU direct not available warning
2018-08-09 09:35:11 +02:00
32658c20d4
Fix typo in gridcomm_kokkos
2018-08-08 17:07:12 -06:00
1c550d8f39
Change defaults for GPU-direct to use comm host
2018-08-08 16:46:36 -06:00
