Diffusion lammps (master) History

lammps/src
master0a2b78acb8772ac245e4657…

Jan 16 2017

rather than adjusting the communication cutoff, we just print out the minimum…
0a2b78acb877
·Axel Kohlmeyer on Jan 16 2017, 21:47.

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.

Jan 14 2017

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.

Jan 9 2017

add fix mscg command, example, lib
c31f1e9f2252
·Steve Plimpton on Jan 9 2017, 21:36.

Jan 6 2017

patch 6Jan17
51fa33a407c7
·Steve Plimpton on Jan 6 2017, 19:14.
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 #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.
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.
move enum to pair.h
aebc8ea82671
·Dan Ibanez on Jan 5 2017, 23:38.
fix several GPU memory bugs in pair_table_kokkos
53a1de1d4081
·Dan Ibanez / Dan Ibanez on Jan 5 2017, 23:38.
fix crash in create_kokkos_tables
d059b5d3344f
·Dan Ibanez / Dan Ibanez on Jan 5 2017, 23:38.
fix allocation regressions in PairTableKokkos
7cff343680ce
·Dan Ibanez on Jan 5 2017, 23:38.
PairTableKokkos : public PairTable
a1ac86108494
·Dan Ibanez on Jan 5 2017, 23:38.
try PairTableKokkos : public PairTable
17bdb57bb469
·Dan Ibanez on Jan 5 2017, 23:38.

Jan 4 2017

fix warning about enum comparisons
4cfe122ac692
·Dan Ibanez / Stan Moore on Jan 4 2017, 16:10.
Merge pull request #5 from ibaned/kokkos-fixes
b46629ee39f2
·Stan Moore / GitHub on Jan 4 2017, 16:06.
NULLing pointers after delete
42bbeb3f16cf
·Anders Hafreager on Jan 4 2017, 16:04.

Jan 3 2017

prevent implicit dereference of s_CTEMP
a7c5905ca4ec
·Dan Ibanez on Jan 3 2017, 23:17.
Fixed bug in lamda_box_corners function
37d5567f6d8b
·Anders Hafreager on Jan 3 2017, 11:54.
Initializing pointers in neighbor.cpp
b10d0c17eca3
·Anders Hafreager on Jan 3 2017, 11:24.

Dec 28 2016

add authorship attribution
94c4f8fe5f13
·Axel Kohlmeyer on Dec 28 2016, 23:03.
Moved fix_nvk to USER-MISC, updated documentation to reflect move
aa146e9b383c
·Efrem Braun on Dec 28 2016, 19:06.
Disallowing full neighborlist for pair_tersoff_kokkos styles until a bugfix is…
eca9539f84f7
·Stan Moore / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:59.
Fixing Kokkos bug when many atom types
27172c4a553b
·Stan Moore / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:59.
Fixing bug with Kokkos and reading restart files
4f195254af35
·Stan Moore / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:59.
rename region_block_kokkos inside()
9a0007a13f43
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:56.
silence "implicit dereference" warning
994f36bc6f8b
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:56.
add missing return in comm_tiled_kokkos
b3557bfbf50f
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:55.
repair sync bugs in fix_momentum_kokkos
371df8ea72d6
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:51.
ensure velocity is marked as modified before syncing
06ae2804f6c2
·Dan Ibanez / Stan Gerald Moore (stamoor) on Dec 28 2016, 18:51.
Made documentation changes to fix nvk
68814d4fc818
·Efrem Braun on Dec 28 2016, 16:26.
Fix nvk implemented.
616ca1de0345
·Efrem Braun on Dec 28 2016, 16:17.

Dec 27 2016

Update Colvars library to version 2016-12-22
f553e230dbcb
·Giacomo Fiorin on Dec 27 2016, 19:17.

Dec 24 2016

synchronize pppm/cg with pppm and remove block on triclinic
634eb357d2a7
·Axel Kohlmeyer on Dec 24 2016, 22:09.

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 21 2016

Merge pull request #2 from ibaned/fix-momentum-kokkos
304f65b16424
·stanmoore1 / GitHub on Dec 21 2016, 20:23.
need to sync new velocities back to host
ae8d882b0302
·Dan Ibanez on Dec 21 2016, 18:57.
workaround CUDA View::reference_type
7559bc9c5f25
·Dan Ibanez on Dec 21 2016, 18:21.
21Dec16 patch
62dea1bb6345
·Steve Plimpton on Dec 21 2016, 17:53.
Merge pull request #304 from timattox/USER-DPD_whitespace
800ff4341384
·sjplimp / GitHub on Dec 21 2016, 17:51.
fixed bug with pair hybrid/overaly and manybody potentials finding the right…
9161bd98bf09
·Steve Plimpton on Dec 21 2016, 17:50.
allow constructing Few from array on device
f3327ca214c6
·Dan Ibanez on Dec 21 2016, 17:21.
allow fix momentum angular with CUDA
54963ba7da9b
·Dan Ibanez on Dec 21 2016, 16:55.
CUDA-friendly fix_momentum_kokkos angular
ea76041803b9
·Dan Ibanez on Dec 21 2016, 16:54.
draft CUDA-callable version of Domain::unmap
7fb4faa4392e
·Dan Ibanez on Dec 21 2016, 16:53.
allow constructing Few from C array
41c9357ddea6
·Dan Ibanez on Dec 21 2016, 16:53.
add kokkos_few.h to .gitignore for /src
d1a55ad2e07d
·Dan Ibanez on Dec 21 2016, 16:07.
get fix_momentum_kokkos to compile on White
d9a0f575f6ce
·Dan Ibanez on Dec 21 2016, 16:01.
put Few in the global namespace...
01e3a316395d
·Dan Ibanez on Dec 21 2016, 16:01.
silence warning about partial x2lamda overload
992becc75fea
·Dan Ibanez on Dec 21 2016, 16:00.
add a Makefile for the White testbed
8b5e15e979da
·Dan Ibanez on Dec 21 2016, 00:30.
start working on fix_momentum Kokkos+CUDA
b2b33cca16aa
·Dan Ibanez on Dec 21 2016, 00:30.
install kokkos_few, and remove Int
2ceee6b9be3a
·Dan Ibanez on Dec 21 2016, 00:19.
start porting my Few class into this code
386c12c970c1
·Dan Ibanez on Dec 21 2016, 00:09.

Dec 20 2016

fix_momentum_kokkos: don't override init()
590f31755091
·Dan Ibanez on Dec 20 2016, 19:03.
USER-DPD: more whitespace fixes
c4e02a5d2b60
·Tim Mattox on Dec 20 2016, 17:17.

Dec 19 2016

preemptive changes for Kokkos+CUDA
c7ac9e79cb9e
·Dan Ibanez on Dec 19 2016, 21:17.
USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp
2ba424e1a36e
·Tim Mattox on Dec 19 2016, 21:11.
got fix_momentum_kokkos to compile
ca30c1ec8850
·Dan Ibanez on Dec 19 2016, 21:08.
draft the parallel_* constructs based on lambdas
a1b441a71fa7
·Dan Ibanez on Dec 19 2016, 20:02.
first draft
f6f2170369e9
·Dan Ibanez on Dec 19 2016, 19:28.

Dec 16 2016

17Dec16 patch
81a2db8a0cbc
·Steve Plimpton on Dec 16 2016, 19:36.
extra python_wrapper change needed for last patch
0a176841e7cd
·Steve Plimpton on Dec 16 2016, 19:35.
patch 16Dec16
3027ac92507e
·Steve Plimpton on Dec 16 2016, 18:30.
Merge pull request #301 from akohlmey/corrections-and-bugfixes
fc54ab5cea21
·sjplimp / GitHub on Dec 16 2016, 18:25.
added length keyword to python command
e364b80724ae
·Steve Plimpton on Dec 16 2016, 18:24.
Merge branch 'USER-DPD_internal_energy' of https://github.
830c9e866139
·Axel Kohlmeyer on Dec 16 2016, 17:22.
Merge branch 'USER-DPD_bugfixes' of https://github.com/timattox/lammps_USER-DPD…
4907b29ad223
·Axel Kohlmeyer on Dec 16 2016, 17:21.
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 14 2016

update FixIntel code for new neighbor list code
da2ad5b6e0bd
·Axel Kohlmeyer on Dec 14 2016, 21:51.
restore change to make -DLAMMPS_MEMALIGN=64 default when USER-INTEL package is…
bfcab72268bf
·Axel Kohlmeyer on Dec 14 2016, 21:24.
patch 13Dec16: neighbor refactor, Stan pppm/disp bug fix, M Brown INTEL package…
f509f133afd9
·Steve Plimpton on Dec 14 2016, 01:14.
Merge pull request #185 from akohlmey/new-neighbor
624c57e9dacb
·sjplimp / GitHub on Dec 14 2016, 00:24.
Merge pull request #298 from akohlmey/collected-small-fixes
f3b355bcbea7
·sjplimp / GitHub on Dec 14 2016, 00:23.
added functionity to lib interface
ae5764beac4e
·Steve Plimpton on Dec 14 2016, 00:22.

Dec 12 2016

add deleted file in package to purge list
fda43c00fd99
·Axel Kohlmeyer on Dec 12 2016, 19:22.
Fixing Kokkos compile error
13b6196b8235
·Stan Moore on Dec 12 2016, 18:47.
Whitespace change
baf55c90f472
·Stan Moore on Dec 12 2016, 17:25.
Whitespace change
770f5d0bf736
·Stan Moore on Dec 12 2016, 17:24.
Updating to master
a31b00965a81
·Stan Moore on Dec 12 2016, 17:18.

Dec 10 2016

Merging pull request
31be0da59008
·Stan Moore on Dec 10 2016, 00:17.

Dec 9 2016

More changes for Kokkos neighbor
43c459ba5694
·Stan Moore on Dec 9 2016, 23:56.

lammps/srcmaster0a2b78acb8772ac245e4657…

Jan 16 2017

Jan 15 2017

Jan 14 2017

Jan 9 2017

Jan 6 2017

Jan 5 2017

Jan 4 2017

Jan 3 2017

Dec 28 2016

Dec 27 2016

Dec 24 2016

Dec 23 2016

Dec 22 2016

Dec 21 2016

Dec 20 2016

Dec 19 2016

Dec 16 2016

Dec 15 2016

Dec 14 2016

Dec 12 2016

Dec 10 2016

Dec 9 2016

lammps/src
master0a2b78acb8772ac245e4657…