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History Graph
Commit | Author | Details | Committed | ||||
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78e018829fd2 | Axel Kohlmeyer | Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem… | Nov 18 2016 | ||||
c78914e7b334 | Axel Kohlmeyer | update for fix ipi from michele ceriotti | Nov 18 2016 | ||||
635f3ce128ec | Axel Kohlmeyer | synchronize USER-SMD examples with code | Nov 18 2016 | ||||
81f68e06fde9 | Axel Kohlmeyer | Merge branch 'master' into doc-updates | Nov 18 2016 | ||||
4b51719e67c2 | Steve Plimpton | new 17Nov16 patch and stable | Nov 18 2016 | ||||
25d7be5f3dd5 | Steve Plimpton | compute pressure doc change | Nov 18 2016 | ||||
2a026c9ad8ea | dstelter92 | revised temper_grem example, better file management | Nov 17 2016 | ||||
4a3091f844ef | dstelter92 | modified temper_grem example with more exchanges | Nov 17 2016 | ||||
74c0e4dd5c10 | sjplimp/GitHub | Merge pull request #278 from akohlmey/pair-agni | Nov 17 2016 | ||||
073e8a052485 | sjplimp/GitHub | Merge pull request #276 from akohlmey/doc-updates | Nov 17 2016 | ||||
5320bbf58513 | sjplimp/GitHub | Merge pull request #275 from andeplane/IP_VORONOI | Nov 17 2016 | ||||
44488198240f | sjplimp/GitHub | Merge pull request #274 from andeplane/IP_POEMS | Nov 17 2016 | ||||
300ac30332a0 | sjplimp/GitHub | Merge pull request #273 from akohlmey/auto-memalign | Nov 17 2016 | ||||
2535e44991a2 | sjplimp/GitHub | Merge pull request #271 from akohlmey/tersoff-modc | Nov 17 2016 | ||||
747c95c52528 | dstelter92 | revised documentation, added temper_grem ref to fix_grem | Nov 17 2016 | ||||
cdae7943833d | sjplimp/GitHub | Merge pull request #242 from andeplane/vashishta_kokkos | Nov 17 2016 | ||||
8756a1017dc8 | Steve Plimpton | Kokkos updates by Stan | Nov 17 2016 | ||||
5c64934bc812 | dstelter92 | added documention, re-ran temper_grem example | Nov 17 2016 | ||||
4e62e58d291d | Axel Kohlmeyer/GitHub | Merge pull request #47 from dstelter92/grem-feature | Nov 17 2016 | ||||
5ac2d9532ed6 | dstelter92 | Re-run example with debug off | Nov 17 2016 | ||||
19ac9d295995 | dstelter92 | turned off dev mode by default in temper_grem | Nov 17 2016 | ||||
9f313aac75f9 | dstelter92 | shorter example | Nov 17 2016 | ||||
0102c5dadc3b | dstelter92 | file cleanup | Nov 17 2016 | ||||
07e46b797a29 | dstelter92 | added internal tempering in grem with example | Nov 17 2016 | ||||
b45d1e37ef0e | Axel Kohlmeyer | integrate fix grem docs and update to match current conventions | Nov 16 2016 | ||||
2e7fd513d4f9 | Axel Kohlmeyer | provide fix grem example input for nvt and npt | Nov 16 2016 | ||||
82364d10e335 | Axel Kohlmeyer | Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem… | Nov 16 2016 | ||||
16c8a307e536 | dstelter92 | removed leftover tex files | Nov 16 2016 | ||||
94f14ab0510c | dstelter92 | spell check, minor typos | Nov 16 2016 | ||||
22d93fe8fbab | Axel Kohlmeyer | add restrict to CCFLAGS for makefiles intended for intel compilers | Nov 16 2016 | ||||
683f514fac6a | Axel Kohlmeyer | simplify multi-replica run by passing per-replica parameters as variables on… | Nov 16 2016 | ||||
f6179939444f | Axel Kohlmeyer | need to apply fix_modify already in fix grem constructor | Nov 16 2016 | ||||
4641c9e56844 | dstelter92 | Added basic documentation for grem fix | Nov 16 2016 | ||||
705f66aaee7a | Axel Kohlmeyer | remove superfluous code | Nov 16 2016 | ||||
e57ae1ce3f7e | Axel Kohlmeyer | compute scaled kinetic energy tensor without destroying the original data | Nov 16 2016 | ||||
950442b8b151 | dstelter92 | added check for nvt vs npt, enabled nvt simulation with fix_grem | Nov 16 2016 | ||||
f040f15218d2 | Christian Negre | changes in latte makefile for lattelib and README | Nov 15 2016 | ||||
1c68e42ecc02 | Axel Kohlmeyer | fix_modify is not longer needed | Nov 14 2016 | ||||
5f94b318062b | Axel Kohlmeyer | add multi-replica example for gREM | Nov 14 2016 | ||||
f3d6ecf07be3 | Christian Negre | changes for lattelib | Nov 14 2016 | ||||
fdf5d68f9ffb | Axel Kohlmeyer | allow to extract properties in NH integrator only when they are active | Nov 14 2016 | ||||
0c25f3b1d6d9 | Axel Kohlmeyer | whitespace cleanup | Nov 14 2016 | ||||
14c7cf419733 | Axel Kohlmeyer | retrieve target temperature and pressure from fix npt. add sanity checks. | Nov 14 2016 | ||||
26870f223d66 | Axel Kohlmeyer | add example for gREM | Nov 14 2016 | ||||
09544d0698a9 | Axel Kohlmeyer | bugfix for compute pressure/grem: must make a copy of argument strings | Nov 14 2016 | ||||
b5130a3b3574 | Axel Kohlmeyer | avoid NaN for variance from average output | Nov 14 2016 | ||||
20daf82463fd | Axel Kohlmeyer | initial import of adapted gREM code by David Stelter and Edyta Malolepsza | Nov 14 2016 | ||||
57124b9b2509 | Axel Kohlmeyer | update documentation metadata files for recent changes | Nov 12 2016 | ||||
03b3834fe3b2 | Axel Kohlmeyer | add documentation for pair style agni | Nov 12 2016 | ||||
d0124eac95e1 | Axel Kohlmeyer | optimized data access and using approximate exponential for USER-OMP version | Nov 12 2016 | ||||
5685131fe233 | Axel Kohlmeyer | add USER-OMP version of pair style agni | Nov 12 2016 | ||||
22fc92f9d87d | Axel Kohlmeyer | use special ev_tally() function suitable for this kind of force compute | Nov 12 2016 | ||||
b9770766a854 | Axel Kohlmeyer | add adatom and vacancy examples for AGNI pair style | Nov 12 2016 | ||||
9cc0c8badd0a | Axel Kohlmeyer | error exit when requested element is not in potential file | Nov 12 2016 | ||||
6e1492a86c78 | Axel Kohlmeyer | add potential file for pair style AGNI | Nov 12 2016 | ||||
9b0987d8c4a7 | Axel Kohlmeyer | first complete implementation of AGNI pair style | Nov 11 2016 | ||||
e453adaf8118 | Axel Kohlmeyer | implemented parser for 1 element potential files | Nov 11 2016 | ||||
8e0fd8869724 | Axel Kohlmeyer | add example demonstrating the use of fix addtorque | Nov 11 2016 | ||||
fdcabd7d1dce | Axel Kohlmeyer | fix addtorque is compatible with dynamic groups | Nov 11 2016 | ||||
c5c8c50e97f8 | Axel Kohlmeyer | initialize 'nper' | Nov 11 2016 | ||||
72b0841b28c1 | Axel Kohlmeyer | Merge branch 'doc-updates' of github.com:akohlmey/lammps into doc-updates | Nov 11 2016 | ||||
801111a7abfa | Axel Kohlmeyer | dummy framework implementation for AGNI pair style | Nov 10 2016 | ||||
bfc478c32049 | Axel Kohlmeyer | simpler variant of the segfault workaround, that does not offend Clang c++. | Nov 10 2016 | ||||
2b75ee761def | Axel Kohlmeyer | avoid segmentation fault, when creating a LAMMPS instance from the library… | Nov 10 2016 | ||||
352e177fcd83 | Axel Kohlmeyer | Merge branch 'master' into small-fixes-and-updates | Nov 10 2016 | ||||
c20ee34c7b82 | Anders Hafreager | Initializing pointers in VORONOI | Nov 10 2016 | ||||
95a7f7160e6f | Anders Hafreager | Initialize pointers in POEMS | Nov 10 2016 | ||||
1f38e1a7717d | Axel Kohlmeyer | Merge branch 'master' into doc-updates | Nov 10 2016 | ||||
9806da69f3f9 | Steve Plimpton | Stan bug fixes for fix reaxc/bonds/kk | Nov 9 2016 | ||||
fec87c070dd8 | Axel Kohlmeyer | simplify compiling USER-INTEL package, by defaulting to -DLAMMPS_MEMALIGN=64 in… | Nov 9 2016 | ||||
3d3a99c082f7 | Axel Kohlmeyer | added missing potential for tersoff/mod/c | Nov 9 2016 | ||||
3e36ec37542c | Axel Kohlmeyer | remove unused class member | Nov 9 2016 | ||||
6f23f6535ce0 | Steve Plimpton | initial dummy version of fix_latte.cpp | Nov 9 2016 | ||||
9ed5c4f0fa98 | Axel Kohlmeyer | Merge branch 'master' into kokkos-vashishta | Nov 9 2016 | ||||
c55fd502e0b9 | Axel Kohlmeyer | correct typo in formula | Nov 9 2016 | ||||
71ee2ecaa1e0 | Axel Kohlmeyer | integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU) | Nov 9 2016 | ||||
bfea3dce7dab | sjplimp/GitHub | Merge pull request #268 from arielzn/born_dsf | Nov 9 2016 | ||||
eef862ee1c47 | sjplimp/GitHub | Merge pull request #267 from akohlmey/pager-help | Nov 9 2016 | ||||
0cc2fbf1d6db | sjplimp/GitHub | Merge pull request #266 from andeplane/IP_USER_OMP | Nov 9 2016 | ||||
ae006669941e | sjplimp/GitHub | Merge pull request #265 from andeplane/IP_DIFF_DPD | Nov 9 2016 | ||||
51b3b5fb359c | sjplimp/GitHub | Merge pull request #264 from andeplane/IP_SNAP_SRD | Nov 9 2016 | ||||
176f2c3aa197 | sjplimp/GitHub | Merge pull request #263 from andeplane/IP_RIGID_SHOCK | Nov 9 2016 | ||||
3f71bfb18570 | sjplimp/GitHub | Merge pull request #262 from andeplane/IP_PERI_QEQ_REPLICA | Nov 9 2016 | ||||
cf3ab5167915 | sjplimp/GitHub | Merge pull request #261 from andeplane/IP_MISC_MOLECULE | Nov 9 2016 | ||||
59922f894b18 | sjplimp/GitHub | Merge pull request #260 from andeplane/IP_MANYBODY_MC | Nov 9 2016 | ||||
5e2b9d8bf32d | sjplimp/GitHub | Merge pull request #259 from andeplane/IP_KSPACE | Nov 9 2016 | ||||
2d132cad6b77 | sjplimp/GitHub | Merge pull request #258 from andeplane/IP_GRANULAR | Nov 9 2016 | ||||
ef6801f8bfa3 | sjplimp/GitHub | Merge pull request #257 from andeplane/IP_CORESHELL | Nov 9 2016 | ||||
c81a72364268 | sjplimp/GitHub | Merge pull request #256 from andeplane/IP_BODY | Nov 9 2016 | ||||
f9eb2a99ce8b | sjplimp/GitHub | Merge pull request #255 from andeplane/IP_ASPHERE | Nov 9 2016 | ||||
16a02ef27d4f | sjplimp/GitHub | Merge pull request #254 from andeplane/IP_root | Nov 9 2016 | ||||
2c801320c26a | Steve Plimpton | fixed links in Section_intro.txt | Nov 9 2016 | ||||
d20b32092ec1 | Anders Hafreager | Building correct shortlists and removed rsq test in force loops | Nov 8 2016 | ||||
9de1a2a08fab | arielzn | added input using born/coul/dsf/cs to examples/coreshell | Nov 8 2016 | ||||
cdb5d47e9f9d | arielzn | add FLERR argument to force->bounds() in born/coul/dsf | Nov 8 2016 | ||||
a23b287a7aac | Steve Plimpton | sync with SVN for creation of stable release | Nov 8 2016 | ||||
31204aab6a1b | Steve Plimpton | sync with SVN | Nov 8 2016 | ||||
25e7d074cfa4 | arielzn | documentation added for born/coul/dsf and born/coul/dsf/cs styles | Nov 8 2016 | ||||
667f4dfe28b9 | arielzn | pair style born/coul/dsf added with its coreshell version | Nov 8 2016 | ||||
21694ca3a843 | Axel Kohlmeyer | improve help and it through a pager, when screen == stdout | Nov 7 2016 |
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