lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
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388eab5eebe5 | Axel Kohlmeyer | correctly initialize `thermo_virial` in fix poems and protect access to… | Sep 18 2017 | |||
a500048c9c4a | Axel Kohlmeyer | remove bogus version of temper/npt command | Sep 18 2017 | |||
b4ecad7fbf5b | Axel Kohlmeyer | remove another couple of purge items from long ago | Sep 18 2017 | |||
b5894e2190ca | Axel Kohlmeyer | automatically call 'make purge' before calling 'make package-update' or 'make… | Sep 18 2017 | |||
6f1935ea4058 | Axel Kohlmeyer | correct embarrassing typo | Sep 16 2017 | |||
d101fe3e79fd | Steve Plimpton/GitHub | Merge pull request #649 from akohlmey/fix-virial-aidan | Sep 15 2017 | |||
99e5dc710461 | Axel Kohlmeyer | add support for fix_modify virial yes to fix smd | Sep 15 2017 | |||
2cd7cbd96415 | Axel Kohlmeyer | correct cut-n-paste error, add docs | Sep 15 2017 | |||
8776b8103337 | Axel Kohlmeyer | add virial support to fix addforce | Sep 15 2017 | |||
da7776f818b8 | Julien Devemy | Bugfix for the limit keyword | Sep 14 2017 | |||
e196a2b9e54a | Axel Kohlmeyer | import changes to various fixes by aidan to include virial contributions | Sep 12 2017 | |||
cb19ef547e0d | Axel Kohlmeyer | update src/.gitignore | Sep 12 2017 | |||
95d849285345 | Axel Kohlmeyer | the original fix qeq went away over 7 years ago, we don't need to purge it | Sep 12 2017 | |||
b3547a9eca79 | Axel Kohlmeyer | add infrastructure for enabling fixes to contribute to the virial by aidan | Sep 11 2017 | |||
de8297ea194b | Axel Kohlmeyer | recover ability to compile USER-INTEL without OpenMP enabled | Sep 6 2017 | |||
c80203cb0115 | Steve Plimpton/GitHub | Merge pull request #641 from lammps/doc-tweak | Sep 6 2017 | |||
4161868bcf69 | Steve Plimpton/GitHub | Merge pull request #640 from ohenrich/user-cgdna | Sep 6 2017 | |||
9ca39c89a6a3 | Steve Plimpton/GitHub | Merge pull request #639 from rbberger/python_interface_improvements | Sep 6 2017 | |||
99791ce01c09 | Steve Plimpton/GitHub | Merge pull request #632 from timattox/USER-DPD_kokkos_merge | Sep 6 2017 | |||
0248a7b98e9e | Tim Mattox | remove duplicate listing of deleted USER-DPD files from Purge.list | Sep 6 2017 | |||
4c5d901e2b04 | Axel Kohlmeyer | fix stupid typo (too much compiling of fortran codes...) | Sep 5 2017 | |||
c8f92c1a617a | Axel Kohlmeyer | add a couple deleted files from USER-DPD to Purge.list | Sep 5 2017 | |||
dec1d7b2dc48 | Axel Kohlmeyer | re-indent so that gcc no longer complains about inconsistent indentation | Sep 5 2017 | |||
b1706060529b | Steve Plimpton/GitHub | Merge pull request #620 from amilumas/master | Sep 5 2017 | |||
65b295e826aa | Steve Plimpton/GitHub | Merge pull request #638 from jdevemy/master | Sep 5 2017 | |||
12fe614ddf58 | Oliver Henrich | Added sequence-dependent stacking and base-pairing strength | Sep 5 2017 | |||
6b2d321d1899 | Richard Berger | Add missing globals in library interface | Sep 5 2017 | |||
2b9646097c86 | Steve Plimpton | Merge branch 'master' of github.com:lammps/lammps | Sep 1 2017 | |||
f58088ae619d | Steve Plimpton | patch 1Sep17 | Sep 1 2017 | |||
397bc225b27c | Axel Kohlmeyer | add temper/npt to src/USER-MISC/README | Aug 31 2017 | |||
d9d9ba824474 | Axel Kohlmeyer | update .gitignore | Aug 31 2017 | |||
eba4be18c29a | Axel Kohlmeyer | adapt formatting and naming conventions to fully match LAMMPS style. allow… | Aug 31 2017 | |||
d95a5f219e69 | Stan Moore | Remove all thread fences except one in verlet_kokkos | Aug 31 2017 | |||
a5b65c1af48c | Julien Devemy | Mods for extra/special/per/atom and add toluene | Aug 31 2017 | |||
3e6cdd140011 | Tim Mattox | USER-DPD: finish renaming #ifdef DEBUG_PAIR_CT to DEBUG_SSA_PAIR_CT | Aug 30 2017 | |||
dc7f1281b832 | Tim Mattox | USER-DPD: Kokkos version of Const Temperature DPD isn't implemented yet | Aug 30 2017 | |||
2dd202cc761d | Tim Mattox | USER-DPD: remove some out-of-date FIXME comments in fix_shardlow_kokkos.cpp | Aug 30 2017 | |||
f2d8c37f27b1 | Tim Mattox | Rename SSA specific debug #ifdef to DEBUG_SSA_PAIR_CT | Aug 30 2017 | |||
a4a45f1d9cfb | Stan Moore | Remove unnecessary check in npair_kokkos | Aug 30 2017 | |||
736e063971bc | Tim Mattox | Merge branch 'master' (21893539cb Aug 25) into USER-DPD_kokkos_merge | Aug 28 2017 | |||
d0efd3a422ab | Amulya/GitHub | Add files via upload | Aug 28 2017 | |||
21893539cbca | Steve Plimpton/GitHub | Merge pull request #633 from lammps/doc-user-meso | Aug 26 2017 | |||
dd101db79ced | Steve Plimpton/GitHub | Merge pull request #582 from stanmoore1/kk_changes | Aug 26 2017 | |||
81ba181349d7 | Steve Plimpton | tweak an eq in USER-MESO, also allow neigh to be built w/out styles | Aug 26 2017 | |||
01dd0e173e51 | Stan Moore | Merge branch 'master' into USER-DPD_kokkos_merge | Aug 26 2017 | |||
1f8c4f2c62df | Stan Moore | Remove hardcoded map variables and debug output | Aug 25 2017 | |||
b73999ef215c | Stan Moore | Revert change to read_data.cpp | Aug 25 2017 | |||
1e16fed9ab94 | Stan Moore | Error out if using pair hybrid with Kokkos, but not pair hybrid/overlay | Aug 25 2017 | |||
a062944de95e | Stan Moore | Fix execution space issues | Aug 25 2017 | |||
a641289d5ba3 | Stan Moore | Must use atomics for GPUs in pair_exp6_rx_kokkos | Aug 25 2017 | |||
dea92fbf5221 | Axel Kohlmeyer | print write dump systen init warning only on MPI rank 0 | Aug 24 2017 | |||
e55fa9d320d3 | Stan Moore | Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks | Aug 23 2017 | |||
cbf3646806f9 | Stan Moore | Merge branch 'master' into USER-DPD_kokkos | Aug 23 2017 | |||
f5a99dece766 | Stan Moore | Remove unnecessary thread fences | Aug 23 2017 | |||
4784506ba907 | Stan Moore | Remove unused function in rand_pool_wrap_kokkos | Aug 23 2017 | |||
270abff2a2a1 | Stan Moore | Fix compile error for CUDA in pair_exp6_rx_kokkos | Aug 23 2017 | |||
7b7a5076d00a | Steve Plimpton/GitHub | Merge pull request #624 from akohlmey/compute-fragment | Aug 23 2017 | |||
f7a0a6eb7069 | Steve Plimpton/GitHub | Merge pull request #622 from akohlmey/collected-small-fixes | Aug 23 2017 | |||
d80a6cbd317a | Steve Plimpton/GitHub | Merge pull request #621 from lammps/user-meso | Aug 23 2017 | |||
b52efa28507f | Axel Kohlmeyer | add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x | Aug 23 2017 | |||
79d5ca669dcb | Axel Kohlmeyer | fix issues indicated by compiler warnings | Aug 23 2017 | |||
26c15140be20 | Axel Kohlmeyer | add USER-MESO files to .gitignore | Aug 23 2017 | |||
5c985946d58f | Stan Moore | Merge branch 'master' into USER-DPD_kokkos | Aug 22 2017 | |||
24c00b1f7a20 | Axel Kohlmeyer | fix typo | Aug 21 2017 | |||
5a0c3aea8ac1 | Axel Kohlmeyer | add a compute aggregate/atom, that combines the rules for compute cluster/atom… | Aug 21 2017 | |||
d1a0c040c9f8 | Axel Kohlmeyer | add initializers for nmatch/nwant variables in molecule file parser | Aug 21 2017 | |||
c895df73d624 | Axel Kohlmeyer | skip over disabled bonds | Aug 20 2017 | |||
35fd82b60282 | Axel Kohlmeyer | trim unneeded includes | Aug 20 2017 | |||
c5ce3ffe60e4 | Axel Kohlmeyer | use list of bonds per atom instead of bondlist, as that will work with shake as… | Aug 20 2017 | |||
aa1ce09b1264 | Axel Kohlmeyer | more cleanup, checks and generalization of QEQ parameter file parsing | Aug 19 2017 | |||
f945d4567d4f | Steve Plimpton | new USER-MESO package | Aug 19 2017 | |||
44ccdb86df24 | Axel Kohlmeyer | add checks when reading QEQ parameter file to avoid segfaults and memory… | Aug 19 2017 | |||
2e6a928aa315 | Axel Kohlmeyer | ignore file recently added to USER-INTEL | Aug 19 2017 | |||
6f66e6c45445 | Axel Kohlmeyer | add new compute fragment/atom | Aug 19 2017 | |||
6aa756968d40 | Amulya/GitHub | Temper_NPT and example | Aug 18 2017 | |||
d671a04274f9 | Axel Kohlmeyer | whitespace cleanup | Aug 18 2017 | |||
bf7cff73d42a | Axel Kohlmeyer | allocate the temporary special array on the heap and not the stack (it may get… | Aug 18 2017 | |||
9e85b3178a14 | jrgissing | molecule maxspecial value corrected when specials autogenerated | Aug 18 2017 | |||
7ddcb6812b44 | Steve Plimpton | patch 17Aug17 | Aug 18 2017 | |||
76cd61350d4c | Steve Plimpton/GitHub | Merge pull request #613 from akohlmey/collected-small-changes | Aug 17 2017 | |||
fa3c0c61d6a8 | Steve Plimpton/GitHub | Merge pull request #618 from lammps/intel | Aug 17 2017 | |||
c46d5ff422c2 | Steve Plimpton/GitHub | Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10 | Aug 17 2017 | |||
00aafef1a851 | Steve Plimpton/GitHub | Merge pull request #597 from ndtrung81/three-body-short-nlist | Aug 17 2017 | |||
1d4d2155a23b | Steve Plimpton | USER-INTEL add-ons from Mike | Aug 16 2017 | |||
81e7d4a94259 | Axel Kohlmeyer | fix incorrect preprocessor define for windows | Aug 12 2017 | |||
13b804eeeba5 | Tim Mattox | Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks as of patch 10Aug17 | Aug 11 2017 | |||
0b3f1b8a156d | Steve Plimpton | patch 11Aug17 | Aug 11 2017 | |||
4041db8d1a74 | Tim Mattox | Merge branch 'master' into USER-DPD_kokkos as of patch 10Aug17 | Aug 11 2017 | |||
27553283c30e | Axel Kohlmeyer | fix bug with pair_modify <style> compute not triggering the correct global… | Aug 11 2017 | |||
df56b2d6a43a | Axel Kohlmeyer | trigger relink after package library build through updating the time stamp on… | Aug 11 2017 | |||
52bec0f380dd | Steve Plimpton | patch 10Aug17 | Aug 11 2017 | |||
c8741f3a01a2 | Axel Kohlmeyer | remove special_bonds extra keyword and refer to read_data and create_box instead | Aug 10 2017 | |||
2a7d2dee3652 | Axel Kohlmeyer | add more strict checking of data when parsing molecule files to detect format… | Aug 10 2017 | |||
da01be7c1857 | Giacomo Fiorin | More robust change from initial to target restraint centers in Colvars | Aug 10 2017 | |||
0dc3cbaa8acc | Axel Kohlmeyer | Revert "remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for… | Aug 10 2017 | |||
ce62c41252f6 | Axel Kohlmeyer | when recomputing special bonds, make certain we do not shrink atom->maxspecial… | Aug 10 2017 | |||
4e97b5750873 | Axel Kohlmeyer | remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased… | Aug 10 2017 | |||
77a628e4effe | Axel Kohlmeyer | make the deprecation warning nicer looking | Aug 10 2017 | |||
210a77c5a0ea | Axel Kohlmeyer | add a deprecation warning to pair style meam and make the reax one consistent… | Aug 9 2017 | |||
e86b139817fc | Tim Mattox/GitHub | Merge pull request #25 from timattox/USER-DPD_GBhacks_cudafix | Aug 9 2017 |
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