01e848387a
avoid accessing uninitialized data when exiting LAMMPS early
2017-07-12 18:00:38 -04:00
734729b0a4
avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address sanitizer
2017-07-12 17:27:49 -04:00
69d97fa60c
fix enforce2d has to be defined after fixes with enforce2d_flag set
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this check currently only applies to rigid fixes and is needed
so that their respective enforce2d function is called _after_
the post force functions. this is required in combination with
commit a9ff593763
2017-07-12 11:26:16 -04:00
a9ff593763
avoid segfault when calling enforce2d before langevin data has been initialized
2017-07-12 09:48:07 -04:00
ddc9621325
remove absolutely last reference to xmovie
2017-07-11 18:30:41 -04:00
c8939d8df6
clarify explanation of body style molecule in rigid fixes
2017-07-11 09:43:54 -04:00
4339379948
patch 6Jul17
2017-07-06 13:58:26 -06:00
87af3b1fd9
Merge pull request #564 from lammps/fix-external
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bugfix for fix msst
2017-07-06 08:58:20 -06:00
0423971205
whitespace cleanup
2017-07-06 00:24:00 -04:00
4ee7c6f5ca
remove code without effect
2017-07-06 00:23:50 -04:00
7f63c09667
correct comment for Fix::ev_setup()
2017-07-05 22:35:58 -04:00
a5234d7aea
fix bug reported by richard berger via https://ci.lammps.org/job/lammps/job/master/job/regression/160/testReport/junit/examples/msst/msst/
2017-07-05 22:34:34 -04:00
be8360ac4b
Merge pull request #562 from lammps/fix-external
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additional fix external hooks for calling programs
2017-07-05 14:46:10 -06:00
4de9cec1b6
make old_velocities allocation safer while retaining the test for nlocal
2017-07-05 16:22:39 -04:00
09ad293425
remove dead code
2017-07-05 15:04:35 -04:00
e625e79171
safer handling of processors w/o local atoms
2017-07-05 15:04:27 -04:00
f1088a5003
changes requested by @sjplimp
2017-07-05 15:03:58 -04:00
ea4f16bd79
additional fix external hooks for calling programs
2017-07-05 10:01:19 -06:00
d0a397d6cb
Merge pull request #559 from lammps/fortran3
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3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:50:33 -06:00
f670dba3d0
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:24:16 -06:00
6fc0a94e87
Merge pull request #524 from martok/package-meamc
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Package USER-MEAMC
2017-07-03 12:30:01 -06:00
5c0c8bb4cd
Merge pull request #558 from lammps/intel
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memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 12:25:12 -06:00
9eeb97b039
Merge pull request #544 from akohlmey/tip4p-triclinic
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Correct handling of triclinic box support in pppm/tip4p and pppm/tip4p/omp
2017-07-03 12:24:18 -06:00
9ca9b5e2ff
add authors tag to pull request template
2017-07-03 12:06:36 -04:00
db73eca29f
correct example inputs for recent changes to create_bonds command
2017-07-03 11:43:55 -04:00
2d1941ed9b
make USER-INTEL compilable again with gcc and without OpenMP active
2017-07-03 11:33:08 -04:00
e634c5a2de
memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 08:53:53 -06:00
22f3db4723
remove some dead code and prune argument lists accordingly
2017-07-01 18:16:36 -04:00
a1574fc03d
remove unused variables
2017-07-01 17:55:13 -04:00
d68fb1cbb8
avoid repeated computation of deltaik and deltajk, calls to pow()
2017-07-01 17:49:14 -04:00
060e32973e
another speedup by folding dsij() into meam_force()
2017-07-01 17:07:56 -04:00
a4a15f24bd
fold screen() function into getscreen() and avoid some repeated operations
2017-06-30 18:44:51 -04:00
883b7aaa0e
Merge pull request #557 from lammps/create-bonds
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add single options to create_bonds command
2017-06-30 14:18:15 -06:00
1fff30af90
update or create example outputs for meam and meam/c
2017-06-30 15:30:06 -04:00
a490e04d24
add backward compatibility item to pull request template
2017-06-30 15:07:43 -04:00
b445f8eadf
spell-check new additions to create_bonds doc page
2017-06-30 14:59:08 -04:00
b79044d4f6
Merge pull request #554 from jewettaij/master
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Have extra/XXX/per/atom set by keyword to the read_data command
2017-06-30 11:47:46 -06:00
711afe5062
add single options to create_bonds command
2017-06-30 11:30:43 -06:00
3bf2c60276
Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
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Update to USER-MANIFOLD gaussian bump
2017-06-30 11:08:47 -06:00
d5119b2d75
Merge pull request #550 from stanmoore1/kokkos_leakfix
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Fix Memory Leak in Kokkos NeighList
2017-06-30 11:08:30 -06:00
b2b621a2e1
Merge pull request #547 from akohlmey/collected-bugfixes
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Collected small bugfixes and updates
2017-06-30 11:08:02 -06:00
b5250d11f6
Merge pull request #545 from akohlmey/issue-and-pull-request-templates
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Add folder .github containing administrative files for use with GitHub
2017-06-30 11:06:58 -06:00
9dad95d101
performance improvement through moving inlinable functions to header file
2017-06-30 13:04:09 -04:00
f6faad335c
update documentation for nb3/harmonic pair style according to e-mail to lammps-users
2017-06-30 11:37:18 -04:00
5548704700
Move stateless functions to separate module, improve style
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- use static/const
- return instead of ptr-parameter, &ref if more than one return
- replace macros from header with inline functions
- remove useless/old comments
2017-06-30 15:37:26 +02:00
e0939ac795
Re-Run clang-format
2017-06-30 12:28:22 +02:00
d5921e9fb9
consolidate and update error message and read_data documentation for the updated read_data command
2017-06-29 16:30:49 -04:00
aa3f4b7690
change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword
2017-06-29 16:09:23 -04:00
38075455b6
new keywords for read_data: extra/X/per/atoms + changes to docs
2017-06-28 17:55:30 -07:00
fa30635465
Revert "added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special)."
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This reverts commit 0c2f7c74be
2017-06-28 17:48:32 -07:00
