Diffusion lammps (master) History

lammps/src/MANYBODY
master66130f555700d9bf1ae3d16…

Jul 20 2017

Merge pull request #576 from akohlmey/sanitizer-changes
72e5f537c8d0
·sjplimp / GitHub on Jul 20 2017, 20:03.

Jul 16 2017

add sanity checks to EAM potential file reader subroutine
992ce797010d
·Axel Kohlmeyer on Jul 16 2017, 20:37.

Jul 14 2017

AIREBO: Add doc about OpenKIM issue
e5405cdb0477
·Markus Hoehnerbach on Jul 14 2017, 17:57.
silence static code analysis warning
8a1db83b7306
·Axel Kohlmeyer on Jul 14 2017, 16:31.

Jul 5 2017

Fix sigcut class variable actually used
e493b6a648b2
·Markus Hoehnerbach on Jul 5 2017, 22:52.
remove unused variables to silence compiler warnings
8c3f6947ad48
·Axel Kohlmeyer on Jul 5 2017, 22:19.
simplify parsing of optional arguments
894e0c3cf506
·Axel Kohlmeyer on Jul 5 2017, 22:19.
Updated credits
1bf1cb150fae
·Markus Hoehnerbach on Jul 5 2017, 18:26.
Sync AIREBO USER-OMP implementation.
ff761d639a78
·Markus Hoehnerbach on Jul 5 2017, 15:29.
AIREBO Fix Credits
d2f7f4843a7c
·Markus Hoehnerbach on Jul 5 2017, 15:16.
Feature: AIREBO parametrize cutoff switching
7e42af18bc68
·Markus Hoehnerbach on Jul 5 2017, 15:11.
Fix AIREBO missing derivative in bondorderLJ
74d63c24fd34
·Markus Hoehnerbach on Jul 5 2017, 14:51.
Proper spline coefficient calculation for AIREBO
769870cfc957
·Markus Hoehnerbach on Jul 5 2017, 12:55.

Jun 21 2017

dead code removal
0cfe8980d4ca
·Axel Kohlmeyer on Jun 21 2017, 04:07.

Jun 20 2017

add C++ format identifiers to .h files
ffa906de6ff6
·Axel Kohlmeyer on Jun 20 2017, 22:18.

May 31 2017

Bugfix: Kronecker term ignored in spline forces.
937cf0b996e5
·Markus Hoehnerbach on May 31 2017, 12:20.

May 27 2017

fix bug in computing mixed EAM potentials introduced by TI modifications
5a23d2d1da75
·Axel Kohlmeyer on May 27 2017, 02:28.

May 26 2017

prevent segfault when defining pair_style comb3 without arguments
5b1e582f0377
·Axel Kohlmeyer on May 26 2017, 16:52.

May 18 2017

update docs before patch release
b28ecd44c25d
·Steve Plimpton on May 18 2017, 21:14.

May 16 2017

implement second bugfix suggestion from @CF17 on issue #59
c11e87618bc8
·Axel Kohlmeyer on May 16 2017, 20:18.
improved version of AIREBO splines based on a suggestion by markus hoehnerbach
ca87e571294f
·Axel Kohlmeyer on May 16 2017, 17:58.

May 15 2017

whitespace cleanup
0a40a7af7bef
·Axel Kohlmeyer on May 15 2017, 23:00.
dead code removal
eb6f6a77e5cc
·Axel Kohlmeyer on May 15 2017, 22:16.
replace pow(x,-0.5) with 1.0/sqrt(x)
fb7164a8110b
·Axel Kohlmeyer on May 15 2017, 22:16.
address spline out-of-bounds bug reported in issue #59 and refactor high-level…
64cf52d3b557
·Axel Kohlmeyer on May 15 2017, 21:55.

Mar 24 2017

new CHARMM pair styles with force swithing/shifting
394e9b42b06a
·Steve Plimpton on Mar 24 2017, 20:53.
Merge pull request #431 from v0i0/fix-airebo-morse
e6fcaefe95d3
·sjplimp / GitHub on Mar 24 2017, 17:03.

Mar 23 2017

whitespace cleanup
a72efbea3699
·Axel Kohlmeyer on Mar 23 2017, 20:18.
apply airebo/m bugfix also to USER-OMP version
5c9892c083dd
·Axel Kohlmeyer on Mar 23 2017, 19:14.
Merge branch 'fix-airebo-morse' of https://github.com/v0i0/lammps into pull-431
9ecc5c8cf7aa
·Axel Kohlmeyer on Mar 23 2017, 19:12.
And getting it right...
47cebb0d2339
·Markus Hoehnerbach on Mar 23 2017, 17:43.
Fix airebo/morse
f127e428ccca
·Markus Hoehnerbach on Mar 23 2017, 17:37.

Mar 7 2017

Merge pull request #399 from rbberger/docs_spelling_fixes
920641bbffbc
·sjplimp / GitHub on Mar 7 2017, 17:47.

Mar 6 2017

Fix typos in src files
7dd60f97377a
·Richard Berger on Mar 6 2017, 03:03.

Feb 15 2017

Fixed issue with switching function derivative in PairAIREBO::FLJ
904609a7a3a5
·Markus Hoehnerbach on Feb 15 2017, 16:38.
Fixed a number of issues after verifying against the KIM version
fc3505fac47d
·Markus Hoehnerbach on Feb 15 2017, 16:37.

Feb 13 2017

Moved variable declarations to front for consistency
a323ca1edd79
·Markus Hoehnerbach on Feb 13 2017, 18:11.
In PairAIREBO::bondorderLJ correct omega sum d/drij.
de4af6f15d6a
·Markus Hoehnerbach on Feb 13 2017, 18:11.
In PairAIREBO::bondorderLJ: p^sigma pi account for d/drij derivatives.
0e16dc3ead0b
·Markus Hoehnerbach on Feb 13 2017, 18:11.
In PairAIREBO::bondorderLJ only compute torsion term once.
1b3f6e257a88
·Markus Hoehnerbach on Feb 13 2017, 17:14.

Nov 17 2016

Merge pull request #271 from akohlmey/tersoff-modc
2535e44991a2
·sjplimp / GitHub on Nov 17 2016, 17:00.
Merge pull request #242 from andeplane/vashishta_kokkos
cdae7943833d
·sjplimp / GitHub on Nov 17 2016, 17:00.

Nov 9 2016

remove unused class member
3e36ec37542c
·Axel Kohlmeyer on Nov 9 2016, 22:17.
Merge branch 'master' into kokkos-vashishta
9ed5c4f0fa98
·Axel Kohlmeyer on Nov 9 2016, 21:15.
integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU)
71ee2ecaa1e0
·Axel Kohlmeyer on Nov 9 2016, 20:52.

Nov 7 2016

Initialize pointers in MANYBODY and MC
30dede867af9
·Anders Hafreager on Nov 7 2016, 17:02.

Nov 4 2016

Merge pull request #247 from akohlmey/bounds-error-with-code-line
32e0a5834319
·sjplimp / GitHub on Nov 4 2016, 17:58.

Nov 3 2016

add temporary force accumulation to local variables for vashishta styles
02510ec3217c
·Axel Kohlmeyer on Nov 3 2016, 03:32.
accumulate forces in temporary local variables for tersoff
33140e500493
·Axel Kohlmeyer on Nov 3 2016, 03:16.

Nov 2 2016

use local variables for more efficient force accumulation
639fb6f444a0
·Axel Kohlmeyer on Nov 2 2016, 22:20.
build short neighbor list for sw on based on ij parameters only
b156771721ee
·Axel Kohlmeyer on Nov 2 2016, 22:09.

Oct 29 2016

Calculating short neighbor lists
e37d2b5c9431
·Anders Hafreager on Oct 29 2016, 22:20.

Oct 26 2016

add error location propagation to atom->set_mass() and atom->check_mass()
f9a9e27f5a9a
·Axel Kohlmeyer on Oct 26 2016, 22:01.
add error location propagation to force->bounds() and force->boundsbig()
35753b8f089e
·Axel Kohlmeyer on Oct 26 2016, 21:53.
fix off-by-one bug in buffer re-allocator
ef9f7c818e1a
·Axel Kohlmeyer on Oct 26 2016, 16:14.
simplify short neighbor list implementation. remove unneeded class member
3267b345904e
·Axel Kohlmeyer on Oct 26 2016, 15:29.
add short neighbor list support to pair style tersoff
0a417b4016f3
·Axel Kohlmeyer on Oct 26 2016, 13:06.
consistent short neighbor list for vashishta and vashishta/table
399c0af150e3
·Axel Kohlmeyer on Oct 26 2016, 05:46.
fully tested multi-element compatible short neighbor list for Stillinger-Weber
e8b3f79690d5
·Axel Kohlmeyer on Oct 26 2016, 05:18.

Oct 25 2016

Added updated vashishta for KOKKOS support
039bda9b61db
·Anders Hafreager / Axel Kohlmeyer on Oct 25 2016, 21:07.

Oct 6 2016

new fix wall/gran/region command, REBO bug fix, new example log files
b3d2fb91bb6c
·Steve Plimpton on Oct 6 2016, 23:47.

Oct 1 2016

permission cleanup
a3e05a2bac7d
·Axel Kohlmeyer on Oct 1 2016, 12:34.

Sep 20 2016

we should scale energies as well as forces
281ace327fb1
·Axel Kohlmeyer on Sep 20 2016, 22:46.
allow to override PairEAM::extract()
c6ee5065ed20
·Axel Kohlmeyer on Sep 20 2016, 22:45.
fix ti/spring for eam/allow and eam/fs
5c37fccf49c2
·Steve Plimpton on Sep 20 2016, 20:10.
new fix ti/spring command, remove fix ti/rs
b9b044e180df
·Steve Plimpton on Sep 20 2016, 18:44.

Sep 8 2016

Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation
5c927ca8398e
·Axel Kohlmeyer on Sep 8 2016, 23:22.
implement vashishta/table/omp in USER-OMP
4bb42be3cc09
·Axel Kohlmeyer on Sep 8 2016, 23:22.
Merge branch 'small-bugfixes' of https://github.com/akohlmey/lammps into small
2524c5b52654
·Steve Plimpton on Sep 8 2016, 22:31.
Kokkos lib update
236ebf7fabbb
·Steve Plimpton on Sep 8 2016, 21:56.
remove executable permissions on non-executables and non-scripts
9b2d5ff3e72d
·Axel Kohlmeyer on Sep 8 2016, 20:45.

Sep 7 2016

created vashishta/table variant
43b05a60c70e
·Steve Plimpton on Sep 7 2016, 19:56.

Sep 1 2016

Merge branch 'integration' into vashishta-tabulation
b12ad2cecf64
·Axel Kohlmeyer on Sep 1 2016, 14:25.

Aug 29 2016

Fixed initialization of arrays in computes/fixes in MANYBODY package
f9a21ae65496
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.

Aug 28 2016

optimize twobody term by passing a const reference instead of a pointer
490b3402a786
·Axel Kohlmeyer on Aug 28 2016, 05:05.
updated and slightly refactored tabulation for vashishta pair style
ebce76c7f063
·Axel Kohlmeyer on Aug 28 2016, 05:05.
Added curly brackets and spaces for better code readability
bf59c976f853
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.
Fixed so tabulated pair_vashishta uses same pair_modify command style as other…
06cc38e16cfd
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.
Remembering to clean up memory with new arrays in vashishta.
10ec14f0fddf
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.
Added 3-body neighbor list building for faster short range 3 body forces.
82d9f5f5e635
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.
Added tabulated version of vashishta potential
944ebdcf44e9
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.

Jul 30 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7…
b5836fa49170
·sjplimp on Jul 30 2016, 16:47.

Jun 18 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7…
d55f968432a4
·sjplimp on Jun 18 2016, 01:48.

Jun 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7…
0f3e4182e869
·sjplimp on Jun 7 2016, 01:21.

Jun 2 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7…
15068b635478
·sjplimp on Jun 2 2016, 16:08.

May 31 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7…
876b033ea862
·sjplimp on May 31 2016, 18:33.

May 12 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15040 f3b2605a-c512-4ea7…
212f64d2f16f
·sjplimp on May 12 2016, 15:54.

Apr 30 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14911 f3b2605a-c512-4ea7…
997099253b5a
·sjplimp on Apr 30 2016, 20:07.

Apr 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14835 f3b2605a-c512-4ea7…
e18f5a903bba
·sjplimp on Apr 15 2016, 18:25.

Apr 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14805 f3b2605a-c512-4ea7…
8e36364f5cea
·sjplimp on Apr 7 2016, 23:04.

Mar 22 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14779 f3b2605a-c512-4ea7…
c1c464d0335d
·sjplimp on Mar 22 2016, 14:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14773 f3b2605a-c512-4ea7…
8f3d0f743e69
·sjplimp on Mar 22 2016, 14:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14771 f3b2605a-c512-4ea7…
5f6a4fb5d8ba
·sjplimp on Mar 22 2016, 14:27.

Mar 21 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14756 f3b2605a-c512-4ea7…
36776f425b93
·sjplimp on Mar 21 2016, 17:01.

Feb 26 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14687 f3b2605a-c512-4ea7…
4f50ad2a6a1d
·sjplimp on Feb 26 2016, 16:56.

Feb 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14602 f3b2605a-c512-4ea7…
468ef144d450
·sjplimp on Feb 15 2016, 17:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7…
70aa37e4c852
·sjplimp on Feb 15 2016, 16:26.

Feb 8 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7…
9e20448834a5
·sjplimp on Feb 8 2016, 17:18.

Jan 29 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14519 f3b2605a-c512-4ea7…
dd2d454fc442
·sjplimp on Jan 29 2016, 17:44.

Jan 26 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14494 f3b2605a-c512-4ea7…
49051197a92e
·sjplimp on Jan 26 2016, 00:04.