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16963 Commits

Author SHA1 Message Date
Dan S. Bolintineanu 6088f2a6a2 One more bug in pair_granular.cpp, where JKR cutoff was incorrectly computed. Thanks to Ishan Srivastava for finding this one 2019-04-23 22:58:42 -06:00
Dan S. Bolintineanu 0673f6f2b9 Fixes a bug in pair granular that caused JKR cutoffs to be set incorrectly when multiple types with multiple cohesion values are used 2019-04-23 15:52:32 -06:00
Dan S. Bolintineanu ebee2b588c Merge branch 'gran_mods' of github.com:dsbolin/lammps into gran_mods 2019-04-16 17:00:10 -06:00
Dan S. Bolintineanu 4b2388339e Fixes bug in calculation of relative tangential velocity for granular wall particle interactions. 
Thanks to Andrew Santos for providing a test case that reveals this.
 2019-04-16 16:59:21 -06:00
Dan S. Bolintineanu 1d4372c24d Fixes bug in calculation of relative tangential velocity for granular wall particle interactions 2019-04-16 16:40:41 -06:00
Dan S. Bolintineanu 0b24a3d830 Added a 'mass_velocity' damping option to the new granular pair styles and granular wall interaction. 
This is to more closely match the old style pair gran/hooke/* damping behavior.
Updated doc page accordingly, as well as adding some examples on how to match old pair gran/* styles.
 2019-04-15 16:14:02 -06:00
Dan S. Bolintineanu d0826f2838 Added granular example input scripts 2019-04-13 23:52:30 -06:00
Dan S. Bolintineanu d33a30806a Minor code clean up in pair_granular.cpp 2019-04-13 23:37:46 -06:00
Dan S. Bolintineanu 14d3d09de3 Fixed several errors in granular doc pages, particularly coefficients in examples 2019-04-13 23:36:40 -06:00
Dan S. Bolintineanu 4af22a723d Fixes several bugs in fix wall/gran, wall/gran/region: 
1. Radius of curvature for curved regions was incorrectly used to compute wall-particle overlaps
2. Uninitialized values of rolling and twisting history could produce crashes in
cases that don't initialize these to 0 by default. These are now initialized to 0.
3. Fixed a bug with the use of 'NULL' for specification of the tangential stiffness for
wall/gran and wall/gran/region
 2019-04-09 16:40:49 -06:00
Dan S. Bolintineanu 1e07ef6f87 Added example for pouring of particles on flat wall with new granular pair style 2019-04-08 09:13:22 -06:00
Dan S. Bolintineanu cb272159ba Merge branch 'master' of github.com:lammps/lammps into gran_mods 2019-04-05 07:53:51 -06:00
Dan S. Bolintineanu 73b2e1f47c Merge conflict in doc page (newline issue) 2019-04-05 07:53:32 -06:00
Axel Kohlmeyer 605524ab66
Merge pull request #1406 from akohlmey/fix-some-64-bit-integer-issues 
Fix some 64 bit integer issues
 2019-04-04 12:47:34 -04:00
Axel Kohlmeyer 968ac3d8d7
Merge pull request #1367 from mkanski/reax_better_errors 
Removing calls to MPI_Abort from reax/c + a fix for a memory leak
 2019-04-04 12:47:02 -04:00
Axel Kohlmeyer 50427ce05d
flag intended fallthrough cases for GNU compilers 2019-04-04 09:38:53 -04:00
Axel Kohlmeyer a9c376f20d
use tagint instead of int when communicating atom ids 2019-04-04 09:38:28 -04:00
Axel Kohlmeyer 88d160f86e
avoid segfault in Special::angle_trim() if only angles or only dihedrals are defined 2019-04-04 09:13:18 -04:00
Axel Kohlmeyer 8c03f51020
fix 32-bit/64-bit overflow issue in expression 2019-04-04 09:01:39 -04:00
mkanski 6ff1fee6d6 more simplifications 2019-04-04 09:54:39 +02:00
mkanski d4a495151e Simplify access to error in reax/c/omp 2019-04-03 19:40:40 +02:00
mkanski 501558743b Merge with current master 2019-04-03 19:17:15 +02:00
mkanski d7a5bf4e16 Repair last commit 2019-04-03 18:52:14 +02:00
mkanski 1a105253c1 Check the MPI rank differently 2019-04-03 18:24:38 +02:00
mkanski f2f49e60bf Make some errors more elaborate + change some error->all to error->one 2019-04-03 18:12:12 +02:00
Axel Kohlmeyer f73ccc3025
Merge pull request #1402 from akohlmey/collected-small-changes 
Collected changes for improving CI testing, CMake, and coding convention compliance
 2019-04-03 10:51:40 -04:00
Axel Kohlmeyer 1696432e82
resolve conflict between src/STUBS/mpi.h and lib/message/cslib/src/STUBS_MPI/mpi.h 2019-04-03 01:00:53 -04:00
Axel Kohlmeyer 7372e8fde1
must add STUBS_MPI to cslib includes when compiling without MPI 2019-04-03 00:41:03 -04:00
Axel Kohlmeyer f17aff6331
add some missing entries to src/USER-MISC/README 2019-04-03 00:24:36 -04:00
Axel Kohlmeyer 537704fdaa
eliminate the use of the "using" keyword in headers of the KOKKOS package 2019-04-03 00:13:52 -04:00
Axel Kohlmeyer 52a13f31b3
remove "using namespace" from header 2019-04-03 00:04:12 -04:00
Axel Kohlmeyer f02b364e6e
remove "using namespace" from header and include required header 2019-04-03 00:03:34 -04:00
Axel Kohlmeyer 40f1662c93
reduce compiler warnings 2019-04-02 23:44:00 -04:00
Axel Kohlmeyer 6cb120d691
get rid of "using" in USER-REAXC header 2019-04-02 23:20:53 -04:00
Axel Kohlmeyer a149fdb420
forgot MESSAGE package in all_on/off.cmake preset 2019-04-02 23:19:37 -04:00
Axel Kohlmeyer b1070f4703
must add USER-SCAFACOS to nolib.cmake preset, as it requires GSL 2019-04-02 23:10:59 -04:00
Axel Kohlmeyer 778537e734
update micelle example for improved reproducibility 2019-04-02 22:32:15 -04:00
Axel Kohlmeyer 921d3dadf8
Merge pull request #1400 from akohlmey/collected-small-changes 
Refactor USER-INTEL support in CMake and support Linux-2-Windows cross-compiling with CMake
 2019-04-02 17:48:21 -04:00
Axel Kohlmeyer bd923d8bd4
fix second typo in the same word. i need a break... :-( 2019-04-02 17:33:35 -04:00
Axel Kohlmeyer 6411ff8359
transfer MPI/OpenMP selection from LAMMPS to downloaded Plumed library configuration 2019-04-02 17:25:26 -04:00
Axel Kohlmeyer 4a003644fe
fix typo 2019-04-02 16:41:02 -04:00
Axel Kohlmeyer 365166fef0
print warning messages about calls to self only once 2019-04-02 16:01:42 -04:00
Axel Kohlmeyer 34b023456b
add message about -DLAMMPS_BIGBIG incompatibility of scatter/gather functions 2019-04-02 15:28:48 -04:00
Axel Kohlmeyer 978b52ee8c
add warning/status messages about skipping TBB malloc and MKL RNG 2019-04-02 15:06:56 -04:00
Axel Kohlmeyer 98bd720c68
improved formatting of cmake settings and presets related docs 2019-04-02 14:56:51 -04:00
Axel Kohlmeyer 4824992a1e
update documentation for recent changes to CMake presets 2019-04-02 14:31:13 -04:00
Axel Kohlmeyer 5a75125426
add some popular packages requiring libraries to most.cmake preset 2019-04-02 14:30:34 -04:00
Axel Kohlmeyer cb5c3f900e
add minimal.cmake and most.cmake presets 2019-04-02 12:41:12 -04:00
Axel Kohlmeyer 74ce164457
restore lost edit to all_on.cmake and all_off.cmake that syncs the list of packages 2019-04-02 12:06:51 -04:00
Axel Kohlmeyer 3eab343821
give access to LAMMPS object and wrap in macros for optional exception handling 2019-04-02 11:49:08 -04:00