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History Graph
Commit | Author | Details | Committed | ||||
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f7715ab6ce3c | Oliver Henrich | Added comment about optimised damping coefficient for BD | Sep 5 2017 | ||||
12fe614ddf58 | Oliver Henrich | Added sequence-dependent stacking and base-pairing strength | Sep 5 2017 | ||||
0b5a2e199ddb | Richard Berger | Add way of getting correct ctypes integer type for bigint, tagint, and imageint | Sep 5 2017 | ||||
09bb687918e6 | Richard Berger | Correct indentation | Sep 5 2017 | ||||
bb3ee752e5e9 | Richard Berger | Added optional numpy access to atom data | 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 | ||||
4d2ed30b3526 | Axel Kohlmeyer | add reference outputs to temper/npt example | Aug 31 2017 | ||||
f3dda30f8ef3 | Axel Kohlmeyer | fully integrate temper/npt command into manual | 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 | ||||
27c962dc3b81 | Christoph Junghans | link cuda in gpu only, remove duplicated incl. dir | 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2dd202cc761d | Tim Mattox | USER-DPD: remove some out-of-date FIXME comments in fix_shardlow_kokkos.cpp | Aug 30 2017 | ||||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 | ||||
f57d19492051 | Amulya/GitHub | Add files via upload | Aug 29 2017 | ||||
34b3fc21572c | Richard Berger | Fix GPU CMake compilation | Aug 29 2017 | ||||
098861375bf0 | Christoph Junghans | SOVERSION not needed for STATIC libs | Aug 29 2017 | ||||
19b77857dc3e | Christoph Junghans | fix Fortran flags for MEAM | Aug 28 2017 | ||||
bd9dc4886d89 | Christoph Junghans | cmake: README is markdown | Aug 28 2017 | ||||
9207f6540e84 | Christoph Junghans | fix liblammps install | Aug 28 2017 | ||||
736e063971bc | Tim Mattox | Merge branch 'master' (21893539cb Aug 25) into USER-DPD_kokkos_merge | Aug 28 2017 | ||||
62928a16377b | Christoph Junghans | make GPU flags local to libgpu | Aug 28 2017 | ||||
c8dfe0c3de6f | Christoph Junghans | drop BUILD_SHARED_PKG_LIBS and make all pkglibs static | Aug 28 2017 | ||||
6a4bbddb3b7a | Amulya/GitHub | Add files via upload | Aug 28 2017 | ||||
2add18e013dd | Amulya/GitHub | Create in.temper_npt | Aug 28 2017 | ||||
d0efd3a422ab | Amulya/GitHub | Add files via upload | Aug 28 2017 | ||||
f47cc0aab551 | Christoph Junghans | simpilfy pkg lib build | Aug 28 2017 | ||||
57872c8b60be | Christoph Junghans | drop INSTALL_LIB option | Aug 28 2017 | ||||
4bff0087779d | Christoph Junghans | enable PIC globally | Aug 28 2017 | ||||
153c771a6ddc | Richard Berger | Use PIC in mpi_stubs when BUILD_SHARED_LIBS=on | Aug 27 2017 | ||||
313b8bc2fad0 | Richard Berger | build lib/gpu as a library | Aug 27 2017 | ||||
5308ee67fa37 | Christoph Junghans | fix shared build and mscg install | Aug 27 2017 | ||||
c196025ea958 | Christoph Junghans | make molfile less special | Aug 27 2017 | ||||
bc1186898697 | Christoph Junghans | cmake: fixed a typo | Aug 27 2017 | ||||
e4415735f2e5 | Christoph Junghans | check for '-fno-second-underscore' | Aug 27 2017 | ||||
98f27162ba6a | Christoph Junghans | make libmpi_stubs | Aug 27 2017 | ||||
bdc117bf1089 | Christoph Junghans | cmake: convert mscg into a lib | Aug 27 2017 | ||||
b7ec720f91fc | Christoph Junghans | link QUIP against LAPACK_LIB too | Aug 27 2017 | ||||
47f16c0d70b3 | Christoph Junghans | cmake: move shared libs install warning in one place | Aug 27 2017 | ||||
76926b7fcf98 | Richard Berger | Compile linalg as library and track link dependencies for correct link order | Aug 27 2017 | ||||
67ae2719a877 | Richard Berger | Simplify lib build by using target_include_directories | Aug 27 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 | ||||
e52a28f8afaf | Stan Moore | Update docs for Kokkos version of USER-DPD package | 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 | ||||
6195b3c0f6d6 | Steve Plimpton/GitHub | Merge pull request #631 from akohlmey/small-fixes-and-updates | Aug 24 2017 | ||||
de0fdbed6c92 | Axel Kohlmeyer | moltemplate bugfix update | Aug 24 2017 | ||||
dea92fbf5221 | Axel Kohlmeyer | print write dump systen init warning only on MPI rank 0 | Aug 24 2017 | ||||
6db3bd87ee73 | Axel Kohlmeyer | correct typo in header formatting | Aug 23 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 | ||||
b6c93f96cfe0 | Steve Plimpton/GitHub | Merge pull request #629 from stanmoore1/kokkos_update | Aug 23 2017 | ||||
7b7a5076d00a | Steve Plimpton/GitHub | Merge pull request #624 from akohlmey/compute-fragment | Aug 23 2017 | ||||
1536eb5de549 | Steve Plimpton/GitHub | Merge pull request #630 from akohlmey/moltemplate-update | 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 | ||||
c4b37039ab88 | Steve Plimpton/GitHub | Merge pull request #619 from jrgissing/molecule_maxspecial | Aug 23 2017 | ||||
b52efa28507f | Axel Kohlmeyer | add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x | Aug 23 2017 | ||||
e88ff8d6f932 | Axel Kohlmeyer | correct embedded help for GPU lib Install.py | Aug 23 2017 | ||||
97edf90a7389 | Axel Kohlmeyer | update fix qeq docs for the new, more flexible parameter file format | Aug 23 2017 | ||||
12150ffa7397 | Axel Kohlmeyer | add moltemplate version 2017-8-22 | Aug 23 2017 | ||||
57aafba7c3bd | Axel Kohlmeyer | remove old moltemplate version | Aug 23 2017 | ||||
cdfb1aa04375 | Axel Kohlmeyer | make links unique, fix doc format warnings and add entries to administrative… | Aug 23 2017 | ||||
b80752a40c56 | Axel Kohlmeyer | restore changes to read_data docs, that would have been lost due to merging an… | 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 | ||||
090c792d9070 | Stan Moore | Update Kokkos library to v2.04.00 | Aug 22 2017 | ||||
c5ccbbeea756 | Christoph Junghans | cmake: fix 'make test' | Aug 22 2017 | ||||
e2a1b666be83 | Richard Berger | Merge remote-tracking branch 'junghans/cmake_flags_summary' into… | Aug 22 2017 | ||||
ad0ecfa5070b | Richard Berger | Merge remote-tracking branch 'junghans/lammps_suffix' into cmake_improvements | Aug 22 2017 | ||||
cf3f15b0a5b3 | Christoph Junghans | cmake: make h5md includes local | Aug 21 2017 | ||||
5fcc19777c07 | Christoph Junghans | cmake: fix molfile compile | Aug 21 2017 | ||||
1f4c550f9fab | Christoph Junghans | cmake: make awpmd includes local | Aug 21 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 | ||||
c8aa06b959e9 | Christoph Junghans | cmake: build libs separate | Aug 21 2017 | ||||
bdccdbf2c20f | Christoph Junghans | cmake: make linker flags more clear | Aug 21 2017 | ||||
6d86697b3ff3 | Christoph Junghans | cmake: move option in user options block | Aug 21 2017 | ||||
d1a0c040c9f8 | Axel Kohlmeyer | add initializers for nmatch/nwant variables in molecule file parser | Aug 21 2017 | ||||
892a3f860922 | Christoph Junghans | cmake: make _ in LAMMPS_MACHINE implicit | Aug 20 2017 | ||||
de5883b7bb81 | Christoph Junghans | cmake: LAMMPS_SUFFIX -> LAMMPS_MACHINE | Aug 20 2017 | ||||
b1615d183959 | Christoph Junghans | cmake: print flag summary | Aug 20 2017 | ||||
aef2416ece3f | Richard Berger | Simplify CMake script | Aug 20 2017 |
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