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17036 Commits

Author SHA1 Message Date
oywg11 815ad4dab2 fix a bug in ILP 2019-04-05 22:04:45 +03:00
Axel Kohlmeyer 05993a79b8
Merge branch 'pair_kim_fix' of https://github.com/ellio167/lammps into collected-small-changes 2019-04-05 11:39:19 -04:00
Ryan S. Elliott 175f3ee648 Fix pointer assignment in pair_kim 
Bug only affects cases where neighbor list needs to be stripped.
Thanks to Mingjian Wen (@mjwen) for finding and reporting this.
 2019-04-05 10:14:45 -05:00
Axel Kohlmeyer 2e1da2958d
resolve toctree and paper anchor issues 2019-04-05 11:04:11 -04:00
Axel Kohlmeyer 2757e4e6e6
two more false positives 2019-04-05 10:53:41 -04:00
Axel Kohlmeyer 85a0461a48
reword and reformat text in Howto_bioFF.txt a little bit. add warnings about msi2lmp's age and lack of maintenance 2019-04-05 10:53:23 -04:00
Axel Kohlmeyer 20cbe1edff
Merge branch 'patch-1' of https://github.com/evoyiatzis/lammps into collected-small-changes 2019-04-05 10:36:53 -04:00
Evangelos Voyiatzis 5d3801cb12
Include info for COMPASS in the Howto section 2019-04-05 15:50:58 +02:00
Axel Kohlmeyer 383e206cc2
the GCC folks did it again. :-( 2019-04-05 08:00:04 -04:00
Axel Kohlmeyer 8b2a8ad08b
fix stupid typo 2019-04-05 06:32:59 -04:00
Axel Kohlmeyer 42e8a7613e
stop with error or print a warning when the system or atom ids get to large for reax/c pair styles 2019-04-05 06:29:38 -04:00
Axel Kohlmeyer 4f026b9b38
remove trailing whitespace 2019-04-05 06:14:10 -04:00
Axel Kohlmeyer 76dfcc1dfd
Merge branch 'mc-bigbig-fix' of https://github.com/rtoijala/lammps into collected-small-changes 2019-04-05 06:07:54 -04:00
Axel Kohlmeyer 9543335613
Merge branch 'master' into collected-small-changes 2019-04-05 06:05:22 -04:00
Axel Kohlmeyer f4159ff592
implement different -DLAMMPS_BIGBIG workaround without breaking format 2019-04-05 05:53:19 -04:00
Axel Kohlmeyer e359e80118
fix bug reported in issue #1410 2019-04-04 22:39:58 -04:00
Axel Kohlmeyer dbbf198edb
more accurate matching of styles using utils::strmatch() 2019-04-04 17:10:27 -04:00
Axel Kohlmeyer df94e80bb1
silence compiler warnings 2019-04-04 16:52:08 -04:00
Axel Kohlmeyer 4003387fb1
dead code removal 2019-04-04 16:51:59 -04:00
Axel Kohlmeyer ab5c3b0386
protect against possible buffer overflow 2019-04-04 16:51:37 -04:00
Axel Kohlmeyer 78bab6ee39
make format macros in USER-REAXC compatible with -DLAMMPS_BIGBIG 2019-04-04 16:36:57 -04:00
Axel Kohlmeyer c52a330a79
update USER-PLUMED support for version 2.5.1 and fix bug in Install.py script 2019-04-04 14:19:53 -04:00
Axel Kohlmeyer 265ad4512d
add sanity check on plumed pre-installed path location 2019-04-04 13:18:27 -04:00
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 81dd96f970
print more meaningful error message when trying to access individual data from a local array produced by a compute */local 2019-04-04 12:42:54 -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
Risto Toijala 2aa7a150b4 USER-SMD: Use TAGINT_FORMAT where appropriate 2019-04-04 15:53:00 +03:00
Risto Toijala 6679469220 USER-MANIFOLD: Use TAGINT_FORMAT where appropriate 2019-04-04 15:52:57 +03:00
Risto Toijala da77dde04d MC/fix_bond_break: Use TAGINT_FORMAT where appropriate 2019-04-04 14:51:40 +03:00
mkanski 6ff1fee6d6 more simplifications 2019-04-04 09:54:39 +02:00
Risto Toijala 619c2322e5 Merge remote-tracking branch 'upstream/master' into fix-elstop 2019-04-04 10:03:36 +03:00
Risto Toijala 0d78c7b43d fix elstop: Rename to fix electron/stopping 2019-04-04 09:57:15 +03:00
Axel Kohlmeyer 8820467a8b
fix wrong column size assignment bug when using optional arguments in some local computes 2019-04-03 15:15:40 -04:00
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