Diffusion lammps (master) History

History
master7e42af18bc6870b4d876952…

Jul 5 2017

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.

Jul 3 2017

Merge pull request #559 from lammps/fortran3
d0a397d6cb2e
·sjplimp / GitHub on Jul 3 2017, 22:50.
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
f670dba3d019
·Steve Plimpton on Jul 3 2017, 22:24.
Merge pull request #524 from martok/package-meamc
6fc0a94e8783
·sjplimp / GitHub on Jul 3 2017, 20:30.
Merge pull request #558 from lammps/intel
5c0c8bb4cdbc
·sjplimp / GitHub on Jul 3 2017, 20:25.
Merge pull request #544 from akohlmey/tip4p-triclinic
9eeb97b039f7
·sjplimp / GitHub on Jul 3 2017, 20:24.
add authors tag to pull request template
9ca9b5e2ffbd
·Axel Kohlmeyer on Jul 3 2017, 18:06.
correct example inputs for recent changes to create_bonds command
db73eca29f59
·Axel Kohlmeyer on Jul 3 2017, 17:43.
make USER-INTEL compilable again with gcc and without OpenMP active
2d1941ed9b16
·Axel Kohlmeyer on Jul 3 2017, 17:33.
memory allocation bugfix for USER-INTEL pppm from M Brown
e634c5a2dec8
·Steve Plimpton on Jul 3 2017, 16:53.

Jul 2 2017

remove some dead code and prune argument lists accordingly
22f3db472321
·Axel Kohlmeyer on Jul 2 2017, 00:16.

Jul 1 2017

remove unused variables
a1574fc03d87
·Axel Kohlmeyer on Jul 1 2017, 23:55.
avoid repeated computation of deltaik and deltajk, calls to pow()
d68fb1cbb82d
·Axel Kohlmeyer on Jul 1 2017, 23:49.
another speedup by folding dsij() into meam_force()
060e32973ef9
·Axel Kohlmeyer on Jul 1 2017, 23:07.
fold screen() function into getscreen() and avoid some repeated operations
a4a15f24bdc1
·Axel Kohlmeyer on Jul 1 2017, 00:44.

Jun 30 2017

Merge pull request #557 from lammps/create-bonds
883b7aaa0efc
·sjplimp / GitHub on Jun 30 2017, 22:18.
update or create example outputs for meam and meam/c
1fff30af90e7
·Axel Kohlmeyer on Jun 30 2017, 21:30.
add backward compatibility item to pull request template
a490e04d2402
·Axel Kohlmeyer on Jun 30 2017, 21:07.
spell-check new additions to create_bonds doc page
b445f8eadf67
·Axel Kohlmeyer on Jun 30 2017, 20:59.
Merge pull request #554 from jewettaij/master
b79044d4f60f
·sjplimp / GitHub on Jun 30 2017, 19:47.
add single options to create_bonds command
711afe5062ff
·Steve Plimpton on Jun 30 2017, 19:30.
Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
3bf2c602765f
·sjplimp / GitHub on Jun 30 2017, 19:08.
Merge pull request #550 from stanmoore1/kokkos_leakfix
d5119b2d753a
·sjplimp / GitHub on Jun 30 2017, 19:08.
Merge pull request #547 from akohlmey/collected-bugfixes
b2b621a2e18b
·sjplimp / GitHub on Jun 30 2017, 19:08.
Merge pull request #545 from akohlmey/issue-and-pull-request-templates
b5250d11f63c
·sjplimp / GitHub on Jun 30 2017, 19:06.
performance improvement through moving inlinable functions to header file
9dad95d10140
·Axel Kohlmeyer on Jun 30 2017, 19:04.
update documentation for nb3/harmonic pair style according to e-mail to lammps…
f6faad335cf5
·Axel Kohlmeyer on Jun 30 2017, 17:37.
Move stateless functions to separate module, improve style
55487047006f
·Sebastian Hütter on Jun 30 2017, 15:37.
Re-Run clang-format
e0939ac79577
·Sebastian Hütter on Jun 30 2017, 12:28.

Jun 29 2017

consolidate and update error message and read_data documentation for the…
d5921e9fb9e8
·Axel Kohlmeyer on Jun 29 2017, 22:30.
change the handling of reading "extra XXX per atom", so that the final choice…
aa3f4b76905b
·Axel Kohlmeyer on Jun 29 2017, 22:09.
new keywords for read_data: extra/X/per/atoms + changes to docs
38075455b674
·Andrew Jewett on Jun 29 2017, 02:55.
Revert "added feature to write_data.cpp to support "extra bonds" (angles…
fa3063546542
·Andrew Jewett on Jun 29 2017, 02:48.

Jun 28 2017

added feature to write_data.cpp to support "extra bonds" (angles,dihedrals…
0c2f7c74be34
·Andrew Jewett on Jun 28 2017, 23:12.
Replaced std::fabs with fabs.
91bce7ccf95e
·Stefan Paquay on Jun 28 2017, 15:48.
consistently check for all per-atom-type masses being set only when per-atom…
d0470799ac8b
·Axel Kohlmeyer on Jun 28 2017, 12:26.

Jun 27 2017

Updated Gaussian bump so that it has a better taper function.
076990c28a67
·Stefan Paquay on Jun 27 2017, 22:48.
remove non-ascii characters and spell check
661e51b6079c
·Axel Kohlmeyer on Jun 27 2017, 06:38.
use itemized list instead of paragraphs for links at the top
d076040471ca
·Axel Kohlmeyer on Jun 27 2017, 06:24.
more formatting issues addressed
2f9c0a3b8efd
·Axel Kohlmeyer on Jun 27 2017, 06:23.
update formatting for contributing ToC
b9d213ee2bfb
·Axel Kohlmeyer on Jun 27 2017, 06:21.
contributing guidelines, issue and pull request template are now feature…
fa3c7727e103
·Axel Kohlmeyer on Jun 27 2017, 06:17.

Jun 26 2017

Remove clean_copy function from pair_vashishta_kokkos
9fec8a0470bd
·Stan Moore on Jun 26 2017, 18:56.
Fixing memory leak in Kokkos neighborlist
b8897765572e
·Stan Moore on Jun 26 2017, 18:51.
Change indexing of remaining variables and locals
8fca667e4b7f
·Sebastian Hütter on Jun 26 2017, 18:09.
Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected…
f7077d96726e
·Axel Kohlmeyer on Jun 26 2017, 17:27.
make USER-INTEL compilable again with gcc and without OpenMP active
f89a7266bfef
·Axel Kohlmeyer on Jun 26 2017, 05:57.

Jun 24 2017

Merge branch 'master' of https://www.github.com/lammps/lammps
125795566234
·Stefan Paquay on Jun 24 2017, 01:31.
patch 23Jun17
1370385c8c9f
·Steve Plimpton on Jun 24 2017, 01:10.
Merge pull request #548 from lammps/doc-update
2240c3d7d3a8
·sjplimp / GitHub on Jun 24 2017, 00:48.

Jun 23 2017

doc page clarifications for CHARMM energy and dipole pre-factors
4fcbd58d5a32
·Steve Plimpton on Jun 23 2017, 23:54.
remove spurious comment line
c2c6dc14588a
·Axel Kohlmeyer on Jun 23 2017, 22:24.
fix qeq/reax/omp bugfix from metin
18983c307e96
·Axel Kohlmeyer on Jun 23 2017, 22:24.
Merge pull request #541 from lammps/charmm
25a5d12af386
·sjplimp / GitHub on Jun 23 2017, 17:10.
skip deleting internal data before setup has been run
05fbf9345518
·Axel Kohlmeyer on Jun 23 2017, 16:37.
pppm must be fully reinitialized after switching to triclinic box to avoid…
73b948dcfc97
·Axel Kohlmeyer on Jun 23 2017, 16:01.
add first draft of issue template
374eef2b1752
·Axel Kohlmeyer on Jun 23 2017, 07:13.
first draft of a contributor's guide file
dc7243838b8c
·Axel Kohlmeyer on Jun 23 2017, 06:54.
add first draft of a pull request template
57d5cfede391
·Axel Kohlmeyer on Jun 23 2017, 05:07.
reword the kspace_modify fftbench keyword docs to reflect the current state (i.
feb500b52684
·Axel Kohlmeyer on Jun 23 2017, 01:17.
make neighbor list reset message for minimization more explicit
a714b5774132
·Axel Kohlmeyer on Jun 23 2017, 01:07.
print info messages when changing qqr2e constant in fully CHARMM compatible…
c5430b0a2607
·Axel Kohlmeyer on Jun 23 2017, 00:41.
Merge branch 'master' of https://www.github.com/lammps/lammps
c081d383d1c5
·Stefan Paquay on Jun 23 2017, 00:37.
port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp
f8364342c238
·Axel Kohlmeyer on Jun 23 2017, 00:12.

Jun 22 2017

correct find_M() function in pppm/tip4p to properly account for ghost atoms not…
488d1b7a79fc
·Axel Kohlmeyer on Jun 22 2017, 23:36.
Remove neigh_f2c/c2f, related cleanup
dadd1c8b4d6e
·Sebastian Hütter on Jun 22 2017, 19:02.
use CHARMM energy conversion factor with new CHARMM pair styles
60c3f3d64c58
·Steve Plimpton on Jun 22 2017, 17:15.
Merge pull request #540 from lammps/neighrespa
7a4a56985986
·sjplimp / GitHub on Jun 22 2017, 15:54.
Merge pull request #538 from akohlmey/collected-small-changes
4fc3f4f7e563
·sjplimp / GitHub on Jun 22 2017, 15:52.
Fix some shadowing warnings
f092da80a959
·Sebastian Hütter on Jun 22 2017, 13:28.
update examples for fix filter/corotate to comply with new CHARMM restrictions
b0ddabbcde94
·Axel Kohlmeyer on Jun 22 2017, 06:19.
fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p
b9029ada7785
·Axel Kohlmeyer on Jun 22 2017, 06:07.
document new restrictions to CHARMM compatible dihedral styles
de3157f720b3
·Axel Kohlmeyer on Jun 22 2017, 01:31.
may check for 1-4 scaling factors in CHARMM dihedral styles only when…
0c6a7517511b
·Axel Kohlmeyer on Jun 22 2017, 01:29.
enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw
612b44a8951e
·Axel Kohlmeyer on Jun 22 2017, 01:15.
enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair
684b7334a56c
·Axel Kohlmeyer on Jun 22 2017, 01:08.

Jun 21 2017

fix issue with rRESPA inner/middle neighbor lists
1fc2eb1e3e4b
·Steve Plimpton on Jun 21 2017, 23:12.
Merge pull request #539 from lammps/neighsize
e69ef56f108e
·sjplimp / GitHub on Jun 21 2017, 23:03.
insure compute pair/property local will use a copy of granular neigh list
7dc380b113d8
·Steve Plimpton on Jun 21 2017, 20:44.
Merge branch 'master' of https://www.github.com/lammps/lammps
f47aaa5f3c9b
·Stefan Paquay on Jun 21 2017, 20:11.
fix array bounds issue due to typo. spotted by GCC.
5e165e67822f
·Axel Kohlmeyer on Jun 21 2017, 19:33.
fix typos introduced in original translation: results are correct again
02625b285521
·Sebastian Hütter on Jun 21 2017, 18:54.
whitespace cleanup in docs
1a77135ed65b
·Axel Kohlmeyer on Jun 21 2017, 15:38.
update fix ti/spring docs to reflect it is part of USER-MISC
f45c7e1fb023
·Axel Kohlmeyer on Jun 21 2017, 15:36.
dead code removal
0cfe8980d4ca
·Axel Kohlmeyer on Jun 21 2017, 04:07.

Jun 20 2017

correct indexing bug in pair style lj/long/tip4p/long
2988508cee98
·Axel Kohlmeyer on Jun 20 2017, 23:53.
remove dead code
15c596153aaa
·Axel Kohlmeyer on Jun 20 2017, 23:38.
fix uninitialized variable bug spotted by coverity scan
e13c94ed4f26
·Axel Kohlmeyer on Jun 20 2017, 23:25.
remove local variables shadowing global ones in BondsOMP()
812f1a8fabd7
·Axel Kohlmeyer on Jun 20 2017, 23:20.
make pre-processor defines for using libc's qsort() consistent
218bc92c82d5
·Axel Kohlmeyer on Jun 20 2017, 23:13.
add C++ format identifiers to .h files
ffa906de6ff6
·Axel Kohlmeyer on Jun 20 2017, 22:18.
make certain class member list is initialized to NULL before assigned to a…
cccf72a21d6a
·Axel Kohlmeyer on Jun 20 2017, 22:09.
patch 20Jun17
87c028ed0237
·Steve Plimpton on Jun 20 2017, 20:06.
Change indexing of all MEAM element arrays
bb47fa8783d8
·Sebastian Hütter on Jun 20 2017, 19:56.
code improvement, less pointer params
c79dc53c6aef
·Sebastian Hütter on Jun 20 2017, 19:36.
Merge branch 'master' into package-meamc
72a1364d854f
·Axel Kohlmeyer / GitHub on Jun 20 2017, 19:21.
fix storing of invalid memory pointer
198fe7ecd7ad
·Sebastian Hütter on Jun 20 2017, 19:00.
Merge pull request #537 from lammps/neb
84b530cca189
·sjplimp / GitHub on Jun 20 2017, 17:38.

Historymaster7e42af18bc6870b4d876952…

Jul 5 2017

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Jun 29 2017

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Jun 27 2017

Jun 26 2017

Jun 24 2017

Jun 23 2017

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Jun 21 2017

Jun 20 2017

History
master7e42af18bc6870b4d876952…