aea148a86a
Merge pull request #1100 from rbberger/info-command-refactoring
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Avoid unnecessary sorting in print_columns
2018-09-06 22:55:56 -04:00
95c3d2fc8e
Merge pull request #1051 from stanmoore1/data_dup
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Add data duplication option to the KOKKOS package
2018-09-05 17:09:09 -06:00
510e09f4ef
patch 5Sep18
2018-09-05 13:39:18 -04:00
4a5e28af81
Avoid unnecessary sorting in print_columns
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std::map is a sorted associative container. We don't need to
first copy it into a vector and sort that one.
print_columns has been refactored as a template function and
makes use of this property.
2018-09-05 10:35:47 -04:00
ff2e13e063
Merge branch 'master' into ScaFaCoS
2018-09-04 21:35:46 -04:00
a6dfab6f27
recover some const'ness in Domain class, that was lost when merging MESSAGE package. fixes lib/atc compilation issue
2018-09-04 09:13:22 -04:00
1d3116d7c2
Merge branch 'master' into less-compiler-warnings
2018-09-04 08:59:12 -04:00
5f0423b97d
change -mpi to -mpicolor
2018-08-31 17:04:27 -06:00
78301e5e93
Merge branch 'master' into cslib
2018-08-31 16:30:28 -06:00
f66ce801ad
final testing
2018-08-31 16:21:45 -06:00
bc62002b1c
units and doc changes
2018-08-31 16:05:24 -06:00
8f5512eafe
patch 31Aug18
2018-08-31 09:49:35 -06:00
054abe280e
squash some more compiler warnings
2018-08-29 14:55:36 -04:00
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
83d453e78b
updates to MD protocol and examples
2018-08-28 17:08:52 -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
c477129165
real <-> metal unit conversion factors
2018-08-24 16:17:07 -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
d8b087aeb4
docs for MD protocol enhancements
2018-08-24 11:11:34 -06:00
735ec9de0b
more general MD c/s protocol
2018-08-24 10:53:05 -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
33d5fe457c
re-merge with current master
2018-08-24 09:57:08 -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
2eeb8cecb2
removed left-over debug messages
2018-08-23 10:08:31 -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
01fe356904
first version of scafacos.h without the inclusion of the ScaFaCoS header
2018-08-22 17:18:36 -06:00
8930a88e99
enrich the AIMD interface
2018-08-22 15:12:52 -06:00
fd56124a94
corrected remap call and logic for check if correct solver / tolerance combinations are set
2018-08-22 14:17:21 -06:00
89a3670fb5
merge master into cslib branch, update docs
2018-08-22 11:19:55 -06:00
