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12908 Commits

Author SHA1 Message Date
sjplimp 87af3b1fd9 Merge pull request #564 from lammps/fix-external 
bugfix for fix msst
 2017-07-06 08:58:20 -06:00
Abdoreza Ershadinia 8be6d5bfd8 Merged two doc files 2017-07-06 20:21:55 +09:00
Abdoreza Ershadinia a62eb43791 Delete "fix_wall_region_ees.txt" 2017-07-06 20:20:12 +09:00
Abdoreza Ershadinia 33be51af54 Deleted "fix wall/region/ees" doc file 2017-07-06 20:19:40 +09:00
Abdo 47649ff50f some edits to make examples more illustrative. 2017-07-06 15:35:06 +09:00
Axel Kohlmeyer 0423971205 whitespace cleanup 2017-07-06 00:24:00 -04:00
Axel Kohlmeyer 4ee7c6f5ca remove code without effect 2017-07-06 00:23:50 -04:00
Axel Kohlmeyer 7f63c09667 correct comment for Fix::ev_setup() 2017-07-05 22:35:58 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer fa469ae1d0 add polyethylene airebo example for future reference 2017-07-05 17:44:18 -04:00
Markus Hoehnerbach e493b6a648 Fix sigcut class variable actually used 2017-07-05 22:52:29 +02:00
sjplimp be8360ac4b Merge pull request #562 from lammps/fix-external 
additional fix external hooks for calling programs
 2017-07-05 14:46:10 -06:00
Axel Kohlmeyer 4de9cec1b6 make old_velocities allocation safer while retaining the test for nlocal 2017-07-05 16:22:39 -04:00
Axel Kohlmeyer 8c3f6947ad remove unused variables to silence compiler warnings 2017-07-05 16:19:59 -04:00
Axel Kohlmeyer 894e0c3cf5 simplify parsing of optional arguments 2017-07-05 16:19:24 -04:00
Axel Kohlmeyer 09ad293425 remove dead code 2017-07-05 15:04:35 -04:00
Axel Kohlmeyer e625e79171 safer handling of processors w/o local atoms 2017-07-05 15:04:27 -04:00
Axel Kohlmeyer f1088a5003 changes requested by @sjplimp 2017-07-05 15:03:58 -04:00
Axel Kohlmeyer d451dbb1a0 adjust EES wall input example to print out some thermodynamic info that can be used for testing 2017-07-05 13:54:56 -04:00
Axel Kohlmeyer 6eddc1a2ee coding style and whitespace cleanup to match LAMMPS style 2017-07-05 12:33:41 -04:00
Markus Hoehnerbach 1bf1cb150f Updated credits 2017-07-05 18:26:32 +02:00
Steve Plimpton ea4f16bd79 additional fix external hooks for calling programs 2017-07-05 10:01:19 -06:00
Abdoreza Ershadinia 9fa4588eb7 fixed a typo 2017-07-05 23:46:48 +09:00
Abdo f5440a777b Merge branch 'master' of https://github.com/aershadinia/lammps 
hello
 2017-07-05 23:25:03 +09:00
Abdo 92831f185b Merge branch 'master' of https://github.com/aershadinia/lammps 2017-07-05 23:23:09 +09:00
Abdo 8e279d4ec8 Examples moved 2017-07-05 23:16:42 +09:00
Abdoreza Ershadinia cbd8f99754 Restrictions Added 2017-07-05 23:15:27 +09:00
Abdoreza Ershadinia b720f39163 Restrictions Added 2017-07-05 23:15:23 +09:00
Markus Hoehnerbach ff761d639a Sync AIREBO USER-OMP implementation. 2017-07-05 15:29:40 +02:00
Markus Hoehnerbach d2f7f4843a AIREBO Fix Credits 2017-07-05 15:16:45 +02:00
Markus Hoehnerbach 7e42af18bc Feature: AIREBO parametrize cutoff switching 
In #514 it has been raised that the switching function that
ensures a smooth transition to the cutoff is only correct if
cutlj = 3.0. This patch gives users an opportunity to configure
the switching function together with the cutoff by specifying
the start of the transition region. Behaviour in the default case
remaing unchanged.
This allows users to specify larger cutoffs than 3 (which used to
have no effect) and get correct cutoff behaviour for values less
then 3.
 2017-07-05 15:11:58 +02:00
Markus Hoehnerbach 74d63c24fd Fix AIREBO missing derivative in bondorderLJ 
This change replaces the bondorderLJ() function with code provided
by Github user CF17, which is based on the bondorder() code.
It could be fixed with a shorter patch [1], but layering fix upon
fix seems to be unwise in this case.
While the code at this point departs from following the Fortran
code closely, the reason is that the bug is present in the Fortran
code as well.
Instead, the new code follows closely the bondorder() code that
already exists, which should be easier to maintain in the future.
This patch makes the two functions consistent with each other,
and makes outside contributions easier.
Since it uses a different approach to compute its value, some
explanation of that reasoning has been added on top.

1: e8c5c662b2
 2017-07-05 14:51:34 +02:00
Markus Hoehnerbach 769870cfc9 Proper spline coefficient calculation for AIREBO 2017-07-05 12:55:53 +02:00
Abdoreza Ershadinia e0521f27b4 Added reference to example directory. 2017-07-05 15:08:07 +09:00
Abdoreza Ershadinia 5eb5391b20 Add reference to example 2017-07-05 15:06:34 +09:00
Abdo d3b8e688c9 Files Added to MISC 2017-07-05 14:57:43 +09:00
Abdo 67d474df2a deleteing USER-EES 2017-07-05 14:39:37 +09:00
sjplimp d0a397d6cb Merge pull request #559 from lammps/fortran3 
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
 2017-07-03 14:50:33 -06:00
Steve Plimpton f670dba3d0 3rd variant of Fortran wrapper for DFTB+ calling LAMMPS 2017-07-03 14:24:16 -06:00
sjplimp 6fc0a94e87 Merge pull request #524 from martok/package-meamc 
Package USER-MEAMC
 2017-07-03 12:30:01 -06:00
sjplimp 5c0c8bb4cd Merge pull request #558 from lammps/intel 
memory allocation bugfix for USER-INTEL pppm from M Brown
 2017-07-03 12:25:12 -06:00
sjplimp 9eeb97b039 Merge pull request #544 from akohlmey/tip4p-triclinic 
Correct handling of triclinic box support in pppm/tip4p and pppm/tip4p/omp
 2017-07-03 12:24:18 -06:00
Axel Kohlmeyer 9ca9b5e2ff add authors tag to pull request template 2017-07-03 12:06:36 -04:00
Axel Kohlmeyer db73eca29f correct example inputs for recent changes to create_bonds command 2017-07-03 11:43:55 -04:00
Axel Kohlmeyer 2d1941ed9b make USER-INTEL compilable again with gcc and without OpenMP active 2017-07-03 11:33:08 -04:00
Steve Plimpton e634c5a2de memory allocation bugfix for USER-INTEL pppm from M Brown 2017-07-03 08:53:53 -06:00
Axel Kohlmeyer 22f3db4723 remove some dead code and prune argument lists accordingly 2017-07-01 18:16:36 -04:00
Axel Kohlmeyer a1574fc03d remove unused variables 2017-07-01 17:55:13 -04:00
Axel Kohlmeyer d68fb1cbb8 avoid repeated computation of deltaik and deltajk, calls to pow() 2017-07-01 17:49:14 -04:00
Axel Kohlmeyer 060e32973e another speedup by folding dsij() into meam_force() 2017-07-01 17:07:56 -04:00