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Diffusion lammps (master) Graph

lammps/src
master

History Graph

CommitAuthorDetailsCommitted
38530415c8f0Axel Kohlmeyer
-ltbbmalloc is required 
Sep 26 2017
0573aaa6da3aAxel Kohlmeyer
update src/.gitignore for LATTE package 
Sep 26 2017
836a6d292c10Axel Kohlmeyer
whitespace fixes, silence compiler warning about too few format specifiers 
Sep 25 2017
32e0de7a67a1Tim Mattox
first pass at implementing atom2bin for KOKKOS neighbor lists 
Sep 25 2017
789812ec3dceTim Mattox
KOKKOS: minor typo fix 
Sep 25 2017
88a882b4575dUlf R. Pedersen
Added reference to fix rhok implimentation 
Sep 25 2017
4beccf508f9cUlf R. Pedersen
Move fix to USER-MISH 
Sep 25 2017
78a486c0fdfeJulien Devemy
Authorize hybrid/overlay for fix srp 
Sep 25 2017
f2c1172741b5Steve Plimpton
patch 22Sep17 
Sep 22 2017
3ed39ca844baStan Moore
Make Kokkos comm give warning and switch to classic comm instead of erroring out 
Sep 22 2017
ee487ef4aa4fSteve Plimpton/GitHub
Merge pull request #652 from junghans/latte 
Sep 22 2017
a8ae8866676eSteve Plimpton
update fix latte examples and virial 
Sep 21 2017
fe8244c1c232Ulf R. Pedersen
Rename fix 
Sep 21 2017
9a9af2ca5e67Ulf R. Pedersen/GitHub
Delete README 
Sep 21 2017
491d5f341083Ulf R. Pedersen
Added USER-PINNING package 
Sep 21 2017
ad25a9529758Axel Kohlmeyer
whitespace cleanup 
Sep 20 2017
dd49d54889a2Steve Plimpton
new SNAP potentials and examples 
Sep 20 2017
fbaa7ab8fa55Steve Plimpton/GitHub
Merge pull request #655 from akohlmey/fixes-for-patch 
Sep 20 2017
2e9803efb31dSteve Plimpton/GitHub
Merge pull request #645 from akohlmey/kokkos-makefile-updates 
Sep 20 2017
ac897ea6457cSteve Plimpton
LATTE package doc update and some small code changes 
Sep 20 2017
19f1f3a3e063Axel Kohlmeyer
correct USER-INTEL installer script for verlet_lrt_intel files 
Sep 19 2017
cdb6ec7419d0Axel Kohlmeyer
reverse the pre-processor logic of the LRT mode define 
Sep 19 2017
aad8cd10ffa2Axel Kohlmeyer
allow fix viscous to be used with dynamic groups 
Sep 19 2017
1ac90815f342Axel Kohlmeyer
fix external only needs to collect virial in case it is requested 
Sep 18 2017
5f1842829e48Axel Kohlmeyer
activate virial contribution in `fix lb/rigid/pc/sphere` by default and protect… 
Sep 18 2017
66130f555700Axel Kohlmeyer
whether virial contributions from fixes are included depend on thermo_virial… 
Sep 18 2017
388eab5eebe5Axel Kohlmeyer
correctly initialize `thermo_virial` in fix poems and protect access to… 
Sep 18 2017
a500048c9c4aAxel Kohlmeyer
remove bogus version of temper/npt command 
Sep 18 2017
b4ecad7fbf5bAxel Kohlmeyer
remove another couple of purge items from long ago 
Sep 18 2017
b5894e2190caAxel Kohlmeyer
automatically call 'make purge' before calling 'make package-update' or 'make… 
Sep 18 2017
6f1935ea4058Axel Kohlmeyer
correct embarrassing typo 
Sep 16 2017
cc2a53a8daefChristoph Junghans
Merge branch 'exaalt' of gitlab.com:exaalt/lammps into latte 
Sep 16 2017
d614d56c34c4Christian Negre
Merge branch 'exaalt' of gitlab.com:exaalt/lammps into exaalt 
Sep 16 2017
39daf3c6f68fChristian Negre
added fix_latte.txt 
Sep 16 2017
17aeccf19f3fChristoph Junghans
Merge remote-tracking branch 'origin/master' into latte 
Sep 16 2017
d101fe3e79fdSteve Plimpton/GitHub
Merge pull request #649 from akohlmey/fix-virial-aidan 
Sep 15 2017
99e5dc710461Axel Kohlmeyer
add support for fix_modify virial yes to fix smd 
Sep 15 2017
2cd7cbd96415Axel Kohlmeyer
correct cut-n-paste error, add docs 
Sep 15 2017
8776b8103337Axel Kohlmeyer
add virial support to fix addforce 
Sep 15 2017
da7776f818b8Julien Devemy
Bugfix for the limit keyword 
Sep 14 2017
e196a2b9e54aAxel Kohlmeyer
import changes to various fixes by aidan to include virial contributions 
Sep 12 2017
cb19ef547e0dAxel Kohlmeyer
update src/.gitignore 
Sep 12 2017
95d849285345Axel Kohlmeyer
the original fix qeq went away over 7 years ago, we don't need to purge it 
Sep 12 2017
b3547a9eca79Axel Kohlmeyer
add infrastructure for enabling fixes to contribute to the virial by aidan 
Sep 11 2017
2f6be88c4a4bChristoph Junghans
Merge remote-tracking branch 'origin/master' into exaalt 
Sep 8 2017
7b1542a0ba2bRichard Zamora
merging stable and exaalt branches into exaaltstable 
Sep 8 2017
3a5d8362ffdcAxel Kohlmeyer
have only one common MPI makefile for KOKKOS with CUDA 
Sep 6 2017
5089b263b23aAxel Kohlmeyer
make kokkos_cuda_mpi compatible with both MPICH and OpenMPI 
Sep 6 2017
de8297ea194bAxel Kohlmeyer
recover ability to compile USER-INTEL without OpenMP enabled 
Sep 6 2017
c80203cb0115Steve Plimpton/GitHub
Merge pull request #641 from lammps/doc-tweak 
Sep 6 2017
4161868bcf69Steve Plimpton/GitHub
Merge pull request #640 from ohenrich/user-cgdna 
Sep 6 2017
9ca39c89a6a3Steve Plimpton/GitHub
Merge pull request #639 from rbberger/python_interface_improvements 
Sep 6 2017
99791ce01c09Steve Plimpton/GitHub
Merge pull request #632 from timattox/USER-DPD_kokkos_merge 
Sep 6 2017
0248a7b98e9eTim Mattox
remove duplicate listing of deleted USER-DPD files from Purge.list 
Sep 6 2017
4c5d901e2b04Axel Kohlmeyer
fix stupid typo (too much compiling of fortran codes...) 
Sep 5 2017
c8f92c1a617aAxel Kohlmeyer
add a couple deleted files from USER-DPD to Purge.list 
Sep 5 2017
dec1d7b2dc48Axel Kohlmeyer
re-indent so that gcc no longer complains about inconsistent indentation 
Sep 5 2017
b1706060529bSteve Plimpton/GitHub
Merge pull request #620 from amilumas/master 
Sep 5 2017
65b295e826aaSteve Plimpton/GitHub
Merge pull request #638 from jdevemy/master 
Sep 5 2017
12fe614ddf58Oliver Henrich
Added sequence-dependent stacking and base-pairing strength 
Sep 5 2017
6b2d321d1899Richard Berger
Add missing globals in library interface 
Sep 5 2017
2b9646097c86Steve Plimpton
Merge branch 'master' of github.com:lammps/lammps 
Sep 1 2017
f58088ae619dSteve Plimpton
patch 1Sep17 
Sep 1 2017
397bc225b27cAxel Kohlmeyer
add temper/npt to src/USER-MISC/README 
Aug 31 2017
d9d9ba824474Axel Kohlmeyer
update .gitignore 
Aug 31 2017
eba4be18c29aAxel Kohlmeyer
adapt formatting and naming conventions to fully match LAMMPS style. allow… 
Aug 31 2017
d95a5f219e69Stan Moore
Remove all thread fences except one in verlet_kokkos 
Aug 31 2017
a5b65c1af48cJulien Devemy
Mods for extra/special/per/atom and add toluene 
Aug 31 2017
3e6cdd140011Tim Mattox
USER-DPD: finish renaming #ifdef DEBUG_PAIR_CT to DEBUG_SSA_PAIR_CT 
Aug 30 2017
dc7f1281b832Tim Mattox
USER-DPD: Kokkos version of Const Temperature DPD isn't implemented yet 
Aug 30 2017
2dd202cc761dTim Mattox
USER-DPD: remove some out-of-date FIXME comments in fix_shardlow_kokkos.cpp 
Aug 30 2017
f2d8c37f27b1Tim Mattox
Rename SSA specific debug #ifdef to DEBUG_SSA_PAIR_CT 
Aug 30 2017
a4a45f1d9cfbStan Moore
Remove unnecessary check in npair_kokkos 
Aug 30 2017
736e063971bcTim Mattox
Merge branch 'master' (21893539cb Aug 25) into USER-DPD_kokkos_merge 
Aug 28 2017
d0efd3a422abAmulya/GitHub
Add files via upload 
Aug 28 2017
21893539cbcaSteve Plimpton/GitHub
Merge pull request #633 from lammps/doc-user-meso 
Aug 26 2017
dd101db79cedSteve Plimpton/GitHub
Merge pull request #582 from stanmoore1/kk_changes 
Aug 26 2017
81ba181349d7Steve Plimpton
tweak an eq in USER-MESO, also allow neigh to be built w/out styles 
Aug 26 2017
01dd0e173e51Stan Moore
Merge branch 'master' into USER-DPD_kokkos_merge 
Aug 26 2017
1f8c4f2c62dfStan Moore
Remove hardcoded map variables and debug output 
Aug 25 2017
b73999ef215cStan Moore
Revert change to read_data.cpp 
Aug 25 2017
1e16fed9ab94Stan Moore
Error out if using pair hybrid with Kokkos, but not pair hybrid/overlay 
Aug 25 2017
a062944de95eStan Moore
Fix execution space issues 
Aug 25 2017
a641289d5ba3Stan Moore
Must use atomics for GPUs in pair_exp6_rx_kokkos 
Aug 25 2017
dea92fbf5221Axel Kohlmeyer
print write dump systen init warning only on MPI rank 0 
Aug 24 2017
e55fa9d320d3Stan Moore
Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks 
Aug 23 2017
cbf3646806f9Stan Moore
Merge branch 'master' into USER-DPD_kokkos 
Aug 23 2017
f5a99dece766Stan Moore
Remove unnecessary thread fences 
Aug 23 2017
4784506ba907Stan Moore
Remove unused function in rand_pool_wrap_kokkos 
Aug 23 2017
270abff2a2a1Stan Moore
Fix compile error for CUDA in pair_exp6_rx_kokkos 
Aug 23 2017
7b7a5076d00aSteve Plimpton/GitHub
Merge pull request #624 from akohlmey/compute-fragment 
Aug 23 2017
f7a0a6eb7069Steve Plimpton/GitHub
Merge pull request #622 from akohlmey/collected-small-fixes 
Aug 23 2017
d80a6cbd317aSteve Plimpton/GitHub
Merge pull request #621 from lammps/user-meso 
Aug 23 2017
b52efa28507fAxel Kohlmeyer
add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x 
Aug 23 2017
79d5ca669dcbAxel Kohlmeyer
fix issues indicated by compiler warnings 
Aug 23 2017
26c15140be20Axel Kohlmeyer
add USER-MESO files to .gitignore 
Aug 23 2017
5c985946d58fStan Moore
Merge branch 'master' into USER-DPD_kokkos 
Aug 22 2017
24c00b1f7a20Axel Kohlmeyer
fix typo 
Aug 21 2017
5a0c3aea8ac1Axel Kohlmeyer
add a compute aggregate/atom, that combines the rules for compute cluster/atom… 
Aug 21 2017
d1a0c040c9f8Axel Kohlmeyer
add initializers for nmatch/nwant variables in molecule file parser 
Aug 21 2017
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