Diffusion lammps (master) History

USER-DPD
masterd3fa882280a93affd1b5522…

Jun 20 2017

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

Jun 19 2017

augment fix shardlow check for ordering fixes to be KOKKOS compatible
f5047ac3c7f9
·Axel Kohlmeyer on Jun 19 2017, 23:23.

Jun 15 2017

restore heuristics for checking against integrators that broke after PR #499…
8728a8ddae67
·Axel Kohlmeyer on Jun 15 2017, 21:16.

May 18 2017

Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
30babd81570f
·sjplimp / GitHub on May 18 2017, 17:12.

May 16 2017

bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
7f9a331c7355
·Steve Plimpton on May 16 2017, 23:51.
correct the inner loop range for resetting cutoffs when redefining a pair style
51fc386e7224
·Axel Kohlmeyer on May 16 2017, 06:26.

Mar 27 2017

remove dead code and reduce trivial compiler warnings (clang++)
c041727e4fed
·Axel Kohlmeyer on Mar 27 2017, 20:28.

Mar 17 2017

Remove unneeded restart_peratom flags
d31c591b60f7
·Stan Moore on Mar 17 2017, 16:40.

Mar 7 2017

Fix spelling "correction" from 3a054d1a: iterations not interactions. :-)
42d3a8f4982d
·Tim Mattox on Mar 7 2017, 21:41.
Merge pull request #399 from rbberger/docs_spelling_fixes
920641bbffbc
·sjplimp / GitHub on Mar 7 2017, 17:47.
Fix more typos in src files
3a054d1a82b2
·Richard Berger on Mar 7 2017, 06:55.

Mar 3 2017

USER-DPD: pair_multi_lucy_rx bugfix for systems with multiple atom types
763a00e8b02e
·Tim Mattox on Mar 3 2017, 15:29.

Mar 1 2017

USER-DPD bugfix: make atom_vec_dpd work properly with atom_vec_hybrid. We were…
9a560b90914c
·Tim Mattox on Mar 1 2017, 21:22.

Feb 28 2017

USER-DPD: correct off-by-one errors in PairMultiLucyRX::coeff()
1dc78a7e58c8
·Tim Mattox on Feb 28 2017, 23:45.
USER-DPD: correct off-by-one errors in PairTableRX::coeff()
7a593c2fc886
·Tim Mattox on Feb 28 2017, 20:25.

Feb 21 2017

Merge pull request #378 from timattox/USER-DPD_ssa_update
cb9d42da0896
·sjplimp / GitHub on Feb 21 2017, 23:50.
new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Feb 13 2017

USER-DPD: performance optimizations to ssa_update() in fix_shardlow Overall…
15008c9d1889
·Tim Mattox on Feb 13 2017, 19:11.

Jan 23 2017

Possible uninitialized variable in USER-DPD/pair_exp6_rx.cpp bugfix.
c8260af37cc0
·Christopher Stone on Jan 23 2017, 19:34.

Jan 20 2017

Merge pull request #345 from timattox/USER-DPD_another_zero_compute
f8d3c4c7403d
·sjplimp / GitHub on Jan 20 2017, 21:14.
simplified neighbor list copying to avoid possible same-timestep re-build issues
9a299875dade
·Steve Plimpton on Jan 20 2017, 01:01.

Jan 18 2017

USER-DPD: Also apply "check if a0 is zero" optimization to pair_dpd_fdt This…
f6cd98636b8b
·Tim Mattox on Jan 18 2017, 22:17.
USER-DPD: cleanup initialization of splitFDT_flag in pair_dpd_fdt.cpp
05cafb716fcb
·Tim Mattox on Jan 18 2017, 21:51.
Merge pull request #344 from timattox/USER-DPD_zero_compute
7fc097058708
·sjplimp / GitHub on Jan 18 2017, 19:31.

Jan 17 2017

USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff. This…
4eb08a5822c5
·Tim Mattox on Jan 17 2017, 21:55.
USER-DPD: bugfix for a segfault when using MOLECULE and DPD together.
01609f55e2b3
·Tim Mattox on Jan 17 2017, 18:47.

Jan 14 2017

Make fix_rx request its own neighbor list
fa00e0593fc7
·Stan Gerald Moore (stamoor) on Jan 14 2017, 23:39.

Jan 6 2017

Merge pull request #306 from timattox/USER-DPD_updates
d4e8d4738769
·sjplimp / GitHub on Jan 6 2017, 17:58.
pair TIP4P bug fix for cutoffs >> box size
f6a819580c6b
·Steve Plimpton on Jan 6 2017, 17:57.

Dec 23 2016

USER-DPD: bugfix for new PairExp6rx::polynomialScaling() function.
a1036f2d74be
·Tim Mattox on Dec 23 2016, 17:36.

Dec 22 2016

USER-DPD: Several updates to *_rx files: 1) Added MY_EPSILON to handle machine…
3faa57a413d2
·Tim Mattox on Dec 22 2016, 23:15.
USER-DPD: remove unused variable, and convert some constants to MY_EPSILON
fa435fb51464
·Tim Mattox on Dec 22 2016, 23:05.

Dec 20 2016

USER-DPD: more whitespace fixes
c4e02a5d2b60
·Tim Mattox on Dec 20 2016, 17:17.

Dec 19 2016

USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp
2ba424e1a36e
·Tim Mattox on Dec 19 2016, 21:11.

Dec 16 2016

USER-DPD: fix_eos*: partition all internal energy into the uMech term only This…
eff7238ff224
·Tim Mattox on Dec 16 2016, 16:25.
USER-DPD: Fix #define typo in pair_multi_lucy.h and pair_multi_lucy_rx.h
126fb22e9355
·Tim Mattox on Dec 16 2016, 16:08.

Dec 15 2016

USER-DPD: Update the header files to properly document all error statements…
0a90492c4447
·Tim Mattox on Dec 15 2016, 23:39.
USER-DPD: Bugfix for fix_rx and fix_eos_table_rx to handle restart files. Patch…
fed629c23e56
·Tim Mattox on Dec 15 2016, 23:10.
USER-DPD: Fix hard-wall force interaction bug, and ensure fraction is >= 0…
925481c3f40d
·Tim Mattox on Dec 15 2016, 22:46.

Dec 9 2016

USER-DPD: Make fix_shardlow request its own SSA-specific neighbor list, instead…
5187cb97e5f1
·Tim Mattox on Dec 9 2016, 22:42.

Dec 7 2016

Merge branch 'master' into new-neighbor
39a12b15d7ea
·Axel Kohlmeyer on Dec 7 2016, 19:40.

Nov 18 2016

be more thorough in initializing optional data in pair style dpd/fdt/energy
e175a18bdbd0
·Axel Kohlmeyer on Nov 18 2016, 22:18.

Nov 7 2016

Initializing pointers in USER-DIFFRACTION and USER-DPD
616420cda841
·Anders Hafreager on Nov 7 2016, 20:51.

Oct 26 2016

add error location propagation to force->bounds() and force->boundsbig()
35753b8f089e
·Axel Kohlmeyer on Oct 26 2016, 21:53.

Oct 14 2016

remove unused class members
909ec2c09658
·Axel Kohlmeyer on Oct 14 2016, 18:04.

Oct 12 2016

USER-DPD: Initialize the dpdThetaLocal array consistently in fix_rx
fcb52710267a
·Tim Mattox on Oct 12 2016, 21:56.
USER-DPD bugfix: Properly initialize the local temperature averaging array.
4958e114bac6
·Tim Mattox on Oct 12 2016, 21:46.
Merge pull request #217 from akohlmey/small-fixes
4a5d9eaae23c
·sjplimp / GitHub on Oct 12 2016, 15:32.
Merge pull request #215 from timattox/USER-DPD_bugfix_for_dtsqrt
4e3a55047f0e
·sjplimp / GitHub on Oct 12 2016, 15:30.
update #include statements for system includes
c24bf512f31a
·Axel Kohlmeyer on Oct 12 2016, 06:00.
whitespace cleanup in USER-DPD
adc98e07df5d
·Axel Kohlmeyer on Oct 12 2016, 05:58.

Oct 11 2016

Forgot to remove my call to reset_dt()
2f07a627a27d
·Tim Mattox on Oct 11 2016, 22:30.
USER-DPD Bugfix: reset_dt() is not called when I thought it should be called.
559637f4bcae
·Tim Mattox on Oct 11 2016, 22:11.
Merge pull request #212 from timattox/USER-DPD_fix_eos_atom_style_checks
fbf7df14b55f
·sjplimp / GitHub on Oct 11 2016, 21:40.

Oct 10 2016

USER-DPD: Add atom_style compatibility checks in fix_eos_*.cpp files.
a2b084006467
·Tim Mattox on Oct 10 2016, 19:40.

Oct 7 2016

USER-DPD: whitespace and indentation fixes
9507a786f013
·Tim Mattox on Oct 7 2016, 21:59.
USER-DPD: Added support to use VV integrator with USER-DPD if desired. Includes…
e27ed6c94a2e
·Tim Mattox on Oct 7 2016, 21:03.

Oct 6 2016

Merge branch 'USER-DPD_pair_exp6_rx_mathfix' of https://github.
60a031ebacef
·Axel Kohlmeyer on Oct 6 2016, 20:28.
Merge branch 'USER-DPD_hybrid_atom_bugfix' of https://github.
27e76a70b9d7
·Axel Kohlmeyer on Oct 6 2016, 20:27.
USER-DPD: math corrections in pair_exp6_rx.cpp (by Jim Larentzos)
e1e9a5c12604
·Tim Mattox on Oct 6 2016, 19:49.
USER-DPD: bugfix in unpack_comm_hybrid(); now works with hybrid atom style
d31121b18cde
·Tim Mattox on Oct 6 2016, 19:21.
update include statement format
f9f955d5b5d0
·Axel Kohlmeyer on Oct 6 2016, 04:34.

Sep 9 2016

remove USER-DPD files that should not be where they are
2f02d9846976
·Axel Kohlmeyer on Sep 9 2016, 19:53.
USER-DPD: move nstencil_ssa out of core LAMMPS into USER-DPD
81fcbcd99cd0
·Tim Mattox on Sep 9 2016, 18:19.
USER-DPD: Set missing NP_HALF flag in npair_half_bin_newton_ssa.h
82c6eb467539
·Tim Mattox on Sep 9 2016, 18:19.
USER-DPD: move custom binning stuff to a NBinSSA child class. Removes most SSA…
8ed3f4226e5b
·Tim Mattox on Sep 9 2016, 18:19.

Sep 7 2016

new neighbor list changes
c9c2ae6c6134
·Steve Plimpton on Sep 7 2016, 21:42.

Jul 23 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15355 f3b2605a-c512-4ea7…
cff65b956adc
·sjplimp on Jul 23 2016, 00:52.

Jul 16 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15328 f3b2605a-c512-4ea7…
472fe29a8997
·sjplimp on Jul 16 2016, 01:12.

Jul 9 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15278 f3b2605a-c512-4ea7…
a33753ae6f46
·sjplimp on Jul 9 2016, 22:57.

Jul 2 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15253 f3b2605a-c512-4ea7…
a329a724b2a5
·sjplimp on Jul 2 2016, 01:31.

Jun 28 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15223 f3b2605a-c512-4ea7…
ab2fe0113ef4
·sjplimp on Jun 28 2016, 15:20.

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@15119 f3b2605a-c512-4ea7…
9fbe66667723
·sjplimp on Jun 7 2016, 17:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15118 f3b2605a-c512-4ea7…
2927a9aee1f3
·sjplimp on Jun 7 2016, 17:20.

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 25 2016

Fixed uninitialized variables
edbb8bc31d8e
·athomps on May 25 2016, 22:09.

May 12 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15044 f3b2605a-c512-4ea7…
3fc88d920587
·sjplimp on May 12 2016, 16:16.

May 11 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15025 f3b2605a-c512-4ea7…
6e5353e844c1
·sjplimp on May 11 2016, 22:25.

Feb 17 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14655 f3b2605a-c512-4ea7…
e4ea9c065801
·sjplimp on Feb 17 2016, 16:56.

Feb 4 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14552 f3b2605a-c512-4ea7…
b2d417f5d722
·sjplimp on Feb 4 2016, 21:39.

Feb 3 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14542 f3b2605a-c512-4ea7…
de6ff01ba7e9
·sjplimp on Feb 3 2016, 22:33.

lammps/src/USER-DPDmasterd3fa882280a93affd1b5522…

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lammps/src/USER-DPD
masterd3fa882280a93affd1b5522…