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History Graph
History Graph
Commit | Author | Details | Committed | ||||
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1d970d3cdf50 | Jakub Krajniak/Axel Kohlmeyer | dihedral_nharmonic: added writing coefficient by write_data | Nov 29 2016 | ||||
42d430168b8a | Axel Kohlmeyer | fix typo in compute cluster/atom docs | Nov 29 2016 | ||||
5ff5bc2a6ce2 | Axel Kohlmeyer | avoid issues detected by coverity scan | Nov 29 2016 | ||||
02ae2d218af5 | Axel Kohlmeyer | correct broken link to USER-SMD docs PDF | Nov 28 2016 | ||||
470908fc939d | Axel Kohlmeyer | explicitly disallow dynamic groups with compute rdf | Nov 24 2016 | ||||
87781771baf8 | Axel Kohlmeyer | fix typo and USER-OMP support omission | Nov 23 2016 | ||||
df46b9aa38fc | Axel Kohlmeyer | rename compute pressure/grem to compute PRESSURE/GREM | Nov 22 2016 | ||||
647c6f00ce2b | Axel Kohlmeyer | Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into… | Nov 22 2016 | ||||
237307eda238 | dstelter92 | small typo and changes | Nov 22 2016 | ||||
d58dd4f15989 | dstelter92 | bugfix when parsing mpirun | Nov 22 2016 | ||||
ae70f1090f18 | dstelter92 | added readme for grem examples | Nov 22 2016 | ||||
59d100ab57f6 | Steve Plimpton | final prep for 22Nov patch | Nov 22 2016 | ||||
61e71d23eded | sjplimp/GitHub | Merge pull request #288 from akohlmey/moltemplate-1.40 | Nov 22 2016 | ||||
b6f2f0e6e95f | sjplimp/GitHub | Merge pull request #287 from rbberger/pylammps/docs | Nov 22 2016 | ||||
ff0441ac164e | sjplimp/GitHub | Merge pull request #286 from akohlmey/small-fixes-and-updates | Nov 22 2016 | ||||
41907d3110de | sjplimp/GitHub | Merge pull request #285 from akohlmey/fix-ipi-update | Nov 22 2016 | ||||
b95f255af4d4 | Steve Plimpton | small changes to temper/grem commands | Nov 22 2016 | ||||
d7b542101ae8 | sjplimp/GitHub | Merge pull request #283 from akohlmey/grem-feature | Nov 22 2016 | ||||
0ffa50f8e87a | Steve Plimpton | tweaked author syntax | Nov 22 2016 | ||||
78932159642f | Axel Kohlmeyer | small comment/whitespace tweak | Nov 21 2016 | ||||
3dff9f20184e | dstelter92 | removed extra file | Nov 21 2016 | ||||
dab232c542c1 | dstelter92 | modified temper_grem name to fit conventions, re-ran example to match | Nov 21 2016 | ||||
9e9d9d5aa541 | Axel Kohlmeyer | update bundled version of moltemplate to v1.40 | Nov 21 2016 | ||||
c982b174a236 | Axel Kohlmeyer/GitHub | Merge pull request #49 from epfl-cosmo/fix-ipi | Nov 20 2016 | ||||
87a5a35bad56 | Michele Ceriotti | A tiny bugfix for the reset flag, and a brief explanation of the changes | Nov 20 2016 | ||||
fd174ce2b1bc | Michele Ceriotti | Merge branch 'fix-ipi-update' of https://github.com/akohlmey/lammps into fix-ipi | Nov 20 2016 | ||||
b11f376a4f89 | Michele Ceriotti | Merge branch 'master' of github.com:lammps/lammps | Nov 19 2016 | ||||
230b29eae652 | Axel Kohlmeyer | correct accelerator flags for dpd styles in pair style overview | Nov 19 2016 | ||||
2383c31f1565 | Richard Berger | Created PyLammps documentation | Nov 19 2016 | ||||
e175a18bdbd0 | Axel Kohlmeyer | be more thorough in initializing optional data in pair style dpd/fdt/energy | Nov 18 2016 | ||||
a5bde82e3759 | Axel Kohlmeyer | update .gitignore for recent addition | Nov 18 2016 | ||||
d787afcca964 | Axel Kohlmeyer | also remove generated html files with 'make clean' in docs folder | Nov 18 2016 | ||||
176cde8ed32b | Axel Kohlmeyer | minor cleanups | Nov 18 2016 | ||||
2862c2081501 | Axel Kohlmeyer | Merge branch 'master' into grem-feature | Nov 18 2016 | ||||
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 | ||||
1c68e42ecc02 | Axel Kohlmeyer | fix_modify is not longer needed | Nov 14 2016 | ||||
5f94b318062b | Axel Kohlmeyer | add multi-replica example for gREM | 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 |
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