Diffusion lammps (master) History

History
master05cafb716fcbafd6e4c8417…

Jan 18 2017

USER-DPD: cleanup initialization of splitFDT_flag in pair_dpd_fdt.cpp
05cafb716fcb
·Tim Mattox on Jan 18 2017, 21:51.
Merge pull request #337 from ohenrich/user-cgdna
3af4b3c28c8b
·sjplimp / GitHub on Jan 18 2017, 19:31.
Merge pull request #344 from timattox/USER-DPD_zero_compute
7fc097058708
·sjplimp / GitHub on Jan 18 2017, 19:31.
Merge pull request #343 from timattox/USER-DPD_bugfix_molecule
93262b52b484
·sjplimp / GitHub on Jan 18 2017, 19:30.

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.
patch 17Jan17
d2fc88a626e3
·Steve Plimpton on Jan 17 2017, 18:14.
Merge pull request #339 from akohlmey/fixes-for-srp-example
c52a26382f89
·sjplimp / GitHub on Jan 17 2017, 17:36.
Merge pull request #335 from stanmoore1/neighbor_fixes
ad4d2999755a
·sjplimp / GitHub on Jan 17 2017, 17:33.
Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug
83408b195fcb
·sjplimp / GitHub on Jan 17 2017, 17:14.
Merge pull request #341 from stanmoore1/qeq_kk_neighlist
cd7bdf9251b6
·sjplimp / GitHub on Jan 17 2017, 17:13.
Merge pull request #340 from stanmoore1/fix_rx_neighborlist
8c5b10890025
·sjplimp / GitHub on Jan 17 2017, 17:13.
Merge pull request #334 from sstrong99/flow_gauss_changeRef
c19d2011bb0f
·sjplimp / GitHub on Jan 17 2017, 17:12.
Merge pull request #332 from akohlmey/coord-atom-orientorder-atom-enhancements
973bef4d4527
·sjplimp / GitHub on Jan 17 2017, 17:11.
Merge pull request #331 from timattox/USER-DPD_fix_example_typo
1b9e50c8cbaa
·sjplimp / GitHub on Jan 17 2017, 17:08.
Merge pull request #330 from akohlmey/collected-small-bugfixes
252e07e0838f
·sjplimp / GitHub on Jan 17 2017, 17:08.
Merge pull request #328 from akohlmey/print-last-command-on-error
74a661ae264f
·sjplimp / GitHub on Jan 17 2017, 17:05.
Merge pull request #327 from stanmoore1/kokkos_lib_update
d8bc590aaf1f
·sjplimp / GitHub on Jan 17 2017, 17:04.
Merge pull request #326 from Pakketeretet2/github-tutorial-update
c9bea60710e6
·sjplimp / GitHub on Jan 17 2017, 17:03.
fix spring doc page update
5cd856c97f97
·Steve Plimpton on Jan 17 2017, 17:02.

Jan 16 2017

avoid spurious error message, when no storage fix is active/used
2f13365cf5f3
·Axel Kohlmeyer on Jan 16 2017, 23:08.
rather than adjusting the communication cutoff, we just print out the minimum…
0a2b78acb877
·Axel Kohlmeyer on Jan 16 2017, 21:47.
fix bugs from incorrect code synchronization
3f46b6d7829a
·Axel Kohlmeyer on Jan 16 2017, 17:15.
reordering operations in Pair::init_style() to avoid segfaults w/o a kspace…
5abd6e512250
·Axel Kohlmeyer on Jan 16 2017, 17:08.
Included a flag to prevent multiple open_socket calls if run is included…
f3a82f454eea
·Michele Ceriotti on Jan 16 2017, 08:42.

Jan 15 2017

fix for bug with compute rdf with pair reax/c. we must not copy a neighbor list…
473a3ebeeff2
·Axel Kohlmeyer on Jan 15 2017, 18:05.
Removing neighbor list hack in fix_qeq_reax_kokkos
b220850377e5
·Stan Gerald Moore (stamoor) on Jan 15 2017, 00:16.

Jan 14 2017

Make fix_rx request its own neighbor list
fa00e0593fc7
·Stan Gerald Moore (stamoor) on Jan 14 2017, 23:39.
during setup, checking timestep doesn't seem to be sufficient. comparing bins…
4a09399dc64c
·Axel Kohlmeyer on Jan 14 2017, 23:13.
correct out-of-bounds accesses
5821fe8dd563
·Axel Kohlmeyer on Jan 14 2017, 23:06.
update USER-CGDNA examples to follow LAMMPS style
8360e70f4ebd
·Axel Kohlmeyer on Jan 14 2017, 00:56.
remove dead code
b988b294133f
·Axel Kohlmeyer on Jan 14 2017, 00:43.
USER-CGDNA whitespace cleanup: expand tabs and remove trailing whitespace
5d48bfdcab05
·Axel Kohlmeyer on Jan 14 2017, 00:40.
apply some LAMMPS formatting style conventions for include files
fe8caa8a5633
·Axel Kohlmeyer on Jan 14 2017, 00:33.
add USER-CGDNA package with dependencies into the build system
afaacc61739c
·Axel Kohlmeyer on Jan 14 2017, 00:32.
add missing html files to lammps.book
98ceb6feb1bf
·Axel Kohlmeyer on Jan 14 2017, 00:11.
some minor documentation integration tweaks for USER-CGDNA package
374abea0f03f
·Axel Kohlmeyer on Jan 14 2017, 00:09.

Jan 13 2017

avoid not only division by zero, but also computing variance for short runs…
61cff85435f4
·Axel Kohlmeyer on Jan 13 2017, 20:35.
Merge branch 'bugfix_dividebyzero' of https://github.com/timattox/lammps_USER…
aa0b327f7e53
·Axel Kohlmeyer on Jan 13 2017, 20:26.
Merge pull request #6 from ibaned/cuda-lj-ctor-warning
04fe07196864
·Stan Moore / GitHub on Jan 13 2017, 20:13.
Protect from divide by zero in mpi_timings() when printing results. e.g. If…
78498715b49d
·Tim Mattox on Jan 13 2017, 19:32.
Added source code and documentation for USER-CGDNA
96259ea2d2bd
·Oliver Henrich on Jan 13 2017, 14:36.
Merge branch 'collected-small-bugfixes' of github.com:akohlmey/lammps into…
b2f67fea30d1
·Axel Kohlmeyer on Jan 13 2017, 14:12.
change $MKLROOT to $(MKLROOT) as reported by @WeiLiPenguin
c59bcf31d1c2
·Axel Kohlmeyer on Jan 13 2017, 14:10.
Merge branch 'flow_gauss_changeRef' of github.com:sstrong99/lammps into pull-334
2540fc281c4f
·Axel Kohlmeyer on Jan 13 2017, 05:54.
Updated the reference for the flow/gauss method, the new reference is much more…
e8e03dd44092
·Axel Kohlmeyer on Jan 13 2017, 05:44.
Fixing Kokkos neighbor bug
daf766d4f89f
·Stan Moore on Jan 13 2017, 00:22.
Fixing neighbor bug
630783c8e852
·Stan Moore on Jan 13 2017, 00:22.

Jan 12 2017

put pair_lj_coul in kokkos_type.h
c94030d96631
·Dan Ibanez on Jan 12 2017, 21:37.
Updated the reference for the flow/gauss method, the new reference is much more…
1229f6f60b50
·Steven Strong on Jan 12 2017, 18:15.
whitespace cleanup
0b081b0086ad
·Axel Kohlmeyer on Jan 12 2017, 03:05.
apply bugfix to fix wall/gran by eric_lyster@agilent.com on lammps-users
8e1cf6643c00
·Axel Kohlmeyer on Jan 12 2017, 02:59.
Revert "remove obsolete warning about fix rigid image flag restrictions"
6950a991624e
·Axel Kohlmeyer on Jan 12 2017, 01:49.

Jan 11 2017

fix a CUDA constructor warning
9f4e5e06616c
·Dan Ibanez on Jan 11 2017, 17:11.
make formatting comment consistent
34cb4027df01
·Axel Kohlmeyer on Jan 11 2017, 13:46.
formatting improvements and small corrections for timer settings and output…
1d0e600ab74b
·Axel Kohlmeyer on Jan 11 2017, 05:47.

Jan 10 2017

Squelching output from Makefile
7162cafdf5a5
·Stan Moore on Jan 10 2017, 22:46.
Fixing Kokkos CUDA Makefile issue
ee9e7cfbd5e3
·Stan Moore on Jan 10 2017, 21:22.
Fixing compile error with Kokkos CUDA Makefiles
7839c335da14
·Stan Moore on Jan 10 2017, 21:05.
adapt example inputs for TAD and PRD to the change in compute coord/atom
622d9268491d
·Axel Kohlmeyer on Jan 10 2017, 19:41.
replace string compare with enums, fix memory leak, formatting cleanup
92d15d4a8931
·Axel Kohlmeyer on Jan 10 2017, 18:52.
import contributed code for computes coord/atom and orientorder/atom
95706ac846fb
·Axel Kohlmeyer on Jan 10 2017, 18:29.
USER-DPD: fix a typo in the DPD-H example input; update reference output.
d06688bb9170
·Tim Mattox on Jan 10 2017, 18:11.

Jan 9 2017

ignore some newly added styles from packages.
d014e00e534a
·Axel Kohlmeyer on Jan 9 2017, 23:51.
another workaround for duplicate labels (which sphinx does not like)
0db2a07993b4
·Axel Kohlmeyer on Jan 9 2017, 23:51.
correct some formatting issues with USER-NC-DUMP
33412c76edd7
·Axel Kohlmeyer on Jan 9 2017, 23:50.
Merge branch 'master' into collected-small-bugfixes
e5ac49d1de4b
·Axel Kohlmeyer on Jan 9 2017, 23:13.
print the last input line, when error->all() is called
1a81da0f739a
·Axel Kohlmeyer on Jan 9 2017, 23:03.
add fix mscg command, example, lib
c31f1e9f2252
·Steve Plimpton on Jan 9 2017, 21:36.
Updating docs for Kokkos package
ebd25cc07814
·Stan Moore on Jan 9 2017, 20:40.
Adding enable_lambda to KOKKOS_CUDA_OPTIONS
9250a55923ca
·Stan Moore on Jan 9 2017, 20:24.
Updating Kokkos lib
a9f0b7d523fa
·Stan Moore on Jan 9 2017, 18:39.
Merge branch 'master' into github-tutorial-update
20f8a8c219a7
·Stefan Paquay on Jan 9 2017, 14:38.

Jan 7 2017

remove misleading comments
09af780aa8e6
·Axel Kohlmeyer on Jan 7 2017, 03:31.
remove obsolete warning about fix rigid image flag restrictions
51e52b477a51
·Axel Kohlmeyer on Jan 7 2017, 03:30.
reduce warning when processing manual with sphinx
20a4e365b700
·Axel Kohlmeyer on Jan 7 2017, 03:30.

Jan 6 2017

patch 6Jan17
51fa33a407c7
·Steve Plimpton on Jan 6 2017, 19:14.
Updated images of succesful merge.
ccd09e39676e
·Stefan Paquay on Jan 6 2017, 19:04.
enable pppm/tip4p to work with triclinic
142770cb2a69
·Steve Plimpton on Jan 6 2017, 18:38.
Merge pull request #324 from ibaned/pair-table-kokkos-inherit
63f202501b27
·sjplimp / GitHub on Jan 6 2017, 18:10.
Merge pull request #323 from akohlmey/pppm-cg-triclinic
83da5d3b5d6f
·sjplimp / GitHub on Jan 6 2017, 18:10.
Merge pull request #319 from andeplane/domain_bug
ebbf60b1120b
·sjplimp / GitHub on Jan 6 2017, 18:03.
Merge pull request #318 from andeplane/initialize_pointers
12c4fa25e8b1
·sjplimp / GitHub on Jan 6 2017, 18:03.
Merge pull request #310 from EfremBraun/master
3ac58452de6a
·sjplimp / GitHub on Jan 6 2017, 18:02.
Merge pull request #315 from Pakketeretet2/github-tutorial-update
9b348d567bd6
·sjplimp / GitHub on Jan 6 2017, 18:01.
Merge pull request #314 from stanmoore1/fix-momentum-kokkos
467377094aad
·sjplimp / GitHub on Jan 6 2017, 18:01.
Merge pull request #313 from stanmoore1/kokkos_bugfixes
5656e90b7882
·sjplimp / GitHub on Jan 6 2017, 18:00.
Merge pull request #309 from giacomofiorin/colvars-2016-12-22
41a6a3076e17
·sjplimp / GitHub on Jan 6 2017, 17:58.
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.
polish the introduction, some more clarifications, corrections and formatting…
6af56e686d6a
·Axel Kohlmeyer on Jan 6 2017, 14:31.
typo fixed
eb1c6a225c1b
·Stefan Paquay on Jan 6 2017, 11:54.
Merged Axel's suggestions and updated text
4d0a6d83bdcb
·Stefan Paquay on Jan 6 2017, 11:51.
Merge branch 'github-tutorial-update' of https://github.
958722573f72
·Stefan Paquay on Jan 6 2017, 11:44.
Updated text and images on reverse pull requests
9d4667097274
·Stefan Paquay on Jan 6 2017, 11:44.
Updated text and images on reverse pull requests
1a9f2df3d04a
·Stefan Paquay on Jan 6 2017, 11:44.
Merge pull request #1 from akohlmey/pull-315
1310438c8b39
·Stefan Paquay / GitHub on Jan 6 2017, 11:40.
make PairTable::allocate() virtual
9bf771207d7f
·Dan Ibanez on Jan 6 2017, 04:46.
Revert "move enum to pair.h"
b9144d63325d
·Dan Ibanez on Jan 6 2017, 04:22.

Jan 5 2017

protect PairTable dtor with copymode
267f05e5ca0c
·Dan Ibanez on Jan 5 2017, 23:38.

Historymaster05cafb716fcbafd6e4c8417…

Jan 18 2017

Jan 17 2017

Jan 16 2017

Jan 15 2017

Jan 14 2017

Jan 13 2017

Jan 12 2017

Jan 11 2017

Jan 10 2017

Jan 9 2017

Jan 7 2017

Jan 6 2017

Jan 5 2017

History
master05cafb716fcbafd6e4c8417…