b5e9e90bb6
white space cleanup
2017-07-10 17:21:20 -04:00
92395e9bb4
disallow MC moves with fix rigid and fix shake active. update examples and add shake example
2017-07-10 17:19:37 -04:00
71ddcaf0b6
whitespace cleanup
2017-07-07 15:50:19 -04:00
fe888e4622
add support for recomputing normalization factors and finite size correction during
2017-07-07 15:39:25 -04:00
4339379948
patch 6Jul17
2017-07-06 13:58:26 -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
e493b6a648
Fix sigcut class variable actually used
2017-07-05 22:52:29 +02:00
4de9cec1b6
make old_velocities allocation safer while retaining the test for nlocal
2017-07-05 16:22:39 -04:00
8c3f6947ad
remove unused variables to silence compiler warnings
2017-07-05 16:19:59 -04:00
894e0c3cf5
simplify parsing of optional arguments
2017-07-05 16:19:24 -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
6eddc1a2ee
coding style and whitespace cleanup to match LAMMPS style
2017-07-05 12:33:41 -04:00
1bf1cb150f
Updated credits
2017-07-05 18:26:32 +02:00
ea4f16bd79
additional fix external hooks for calling programs
2017-07-05 10:01:19 -06:00
9fa4588eb7
fixed a typo
2017-07-05 23:46:48 +09:00
8e279d4ec8
Examples moved
2017-07-05 23:16:42 +09:00
ff761d639a
Sync AIREBO USER-OMP implementation.
2017-07-05 15:29:40 +02:00
d2f7f4843a
AIREBO Fix Credits
2017-07-05 15:16:45 +02:00
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
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
769870cfc9
Proper spline coefficient calculation for AIREBO
2017-07-05 12:55:53 +02:00
d3b8e688c9
Files Added to MISC
2017-07-05 14:57:43 +09:00
67d474df2a
deleteing USER-EES
2017-07-05 14:39:37 +09:00
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
...
Package USER-MEAMC
2017-07-03 12:30:01 -06:00
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
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
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
...
add single options to create_bonds command
2017-06-30 14:18:15 -06:00
b79044d4f6
Merge pull request #554 from jewettaij/master
...
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
...
Update to USER-MANIFOLD gaussian bump
2017-06-30 11:08:47 -06:00
d5119b2d75
Merge pull request #550 from stanmoore1/kokkos_leakfix
...
Fix Memory Leak in Kokkos NeighList
2017-06-30 11:08:30 -06:00
b2b621a2e1
Merge pull request #547 from akohlmey/collected-bugfixes
...
Collected small bugfixes and updates
2017-06-30 11:08:02 -06:00
9dad95d101
performance improvement through moving inlinable functions to header file
2017-06-30 13:04:09 -04:00
5548704700
Move stateless functions to separate module, improve style
...
- 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
