lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
ed50bd225494 | Stan Moore | Removing unnecessary fences | Jun 5 2017 | |||
90ca0852c798 | Axel Kohlmeyer | use "body" list via Fix::extract() to correctly identify atoms in bodies | Jun 5 2017 | |||
968de8548c1a | Axel Kohlmeyer | apply test for overlap with rigid bodies to set and velocity command | Jun 5 2017 | |||
95d6f05a764e | Axel Kohlmeyer | add 3 APIs to Modify for checking if atoms overlap with any rigid fixes | Jun 5 2017 | |||
e03cc994673e | Emile Maras | made the command options more lammps standard style | Jun 2 2017 | |||
f59ee5bd62c7 | Axel Kohlmeyer | enable support for dynamic groups in fix planeforce and fix lineforce | Jun 2 2017 | |||
302599640791 | Axel Kohlmeyer | Merge branch 'master' into add-user-reaxc-omp | May 31 2017 | |||
d2b65590392e | Stan Moore | Fixing issue in fix_qeq_reax | May 31 2017 | |||
3c0cef992730 | Axel Kohlmeyer | Merge branch 'fix_domain_pointer' of https://github.com/andeplane/lammps into… | May 31 2017 | |||
937cf0b996e5 | Markus Hoehnerbach | Bugfix: Kronecker term ignored in spline forces. | May 31 2017 | |||
f57f1efdff0c | Anders Hafreager | Setting lattice to NULL before creating | May 31 2017 | |||
85e917ae5200 | Axel Kohlmeyer | integrate compute cnp/atom contributed by Paulo Branicio (USC) | May 31 2017 | |||
0be2cd3d432d | Axel Kohlmeyer | fix bug reported on lammps-users, when not using the first molecule template | May 31 2017 | |||
066123007cd9 | Axel Kohlmeyer | avoid undesired negative forces for high particle velocities in granular models | May 31 2017 | |||
167a51538e16 | Axel Kohlmeyer | support atom style variables for assigning image flags with the set command | May 31 2017 | |||
03ab8d0f48aa | Axel Kohlmeyer | major neighbor list style whitespace cleanup | May 30 2017 | |||
75b567a45762 | Axel Kohlmeyer | add "atomonly" optimized neighbor list build styles to USER-OMP | May 30 2017 | |||
286d4f2743f8 | sjplimp/GitHub | Merge pull request #506 from lammps/snap | May 30 2017 | |||
952b18fc0284 | sjplimp/GitHub | Merge pull request #494 from rbberger/small_updates | May 30 2017 | |||
816fa934292c | sjplimp/GitHub | Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix | May 30 2017 | |||
f4f975edd608 | sjplimp/GitHub | Merge pull request #495 from akohlmey/doc-fixes | May 30 2017 | |||
cff4e4a83744 | sjplimp/GitHub | Merge pull request #468 from andeplane/gcmc_fix_nlocal | May 30 2017 | |||
32db4660bd37 | sjplimp/GitHub | Merge pull request #460 from andeplane/gcmc_fix | May 30 2017 | |||
22fdb1fc1407 | Steve Plimpton | SNAP changes by Aidan | May 30 2017 | |||
412cb8f089bb | Axel Kohlmeyer | avoid hang in fix reax/c/species when multiple atoms have the exact same x… | May 30 2017 | |||
092806ad4fe1 | Axel Kohlmeyer | no need for special whitespace handling in library interface | May 30 2017 | |||
4ae314731d99 | Axel Kohlmeyer | must not use strtok() in library function as it is not re-entrant and may be… | May 30 2017 | |||
4b8d2e829c24 | Axel Kohlmeyer | triclinic member variable is referenced in destructor and thus must be… | May 30 2017 | |||
d93938f7e17f | Axel Kohlmeyer | displace_atom rotate needs to operate on unwrapped coordinates with image flags… | May 29 2017 | |||
c904cfb8bc5f | Emile Maras | removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus… | May 29 2017 | |||
ba0ddea5e1ff | Anders Hafreager | Using correct ndegree instead of nnn | May 29 2017 | |||
c0339120d2a5 | Axel Kohlmeyer | add missing neighbor list class definitions to USER-OMP | May 27 2017 | |||
5a23d2d1da75 | Axel Kohlmeyer | fix bug in computing mixed EAM potentials introduced by TI modifications | May 27 2017 | |||
5b1e582f0377 | Axel Kohlmeyer | prevent segfault when defining pair_style comb3 without arguments | May 26 2017 | |||
f1ec6dc41aa4 | Axel Kohlmeyer | dead code removal and reformatting | May 26 2017 | |||
c3f6e27bfe2e | Axel Kohlmeyer | augment documentation for newly added multi-threaded reax/c styles | May 25 2017 | |||
0a2fe705114c | Axel Kohlmeyer | remove redundant code from fix qeq/reax and qeq/reax/omp | May 25 2017 | |||
53e7fee5b778 | Axel Kohlmeyer | Merge branch 'doc-fixes' of github.com:akohlmey/lammps into doc-fixes | May 25 2017 | |||
5291f2ed6e8d | Axel Kohlmeyer | fix bug in fix shear/history reported by kevin hanley. see #500 | May 25 2017 | |||
99a68e487f07 | Axel Kohlmeyer | fix suffix style handling bug for adding fixes and computes | May 25 2017 | |||
271431ab1834 | Axel Kohlmeyer | clean up code so it can be compiled with and without OpenMP enabled regardless… | May 24 2017 | |||
88d4150d2bf8 | Axel Kohlmeyer | remove trailing whitespace | May 24 2017 | |||
0e3cfbc007c8 | Axel Kohlmeyer | remove trailing whitespace | May 24 2017 | |||
5345ad2da7bd | Axel Kohlmeyer | merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do. | May 24 2017 | |||
bb890941ca40 | Axel Kohlmeyer | first chunk of code from USER-REAXC-OMP imported and adapted into USER-REAXC | May 24 2017 | |||
4002dce63984 | Axel Kohlmeyer | restore explicit NAN constants in output | May 23 2017 | |||
c801cdd81fe0 | Axel Kohlmeyer | some more formatting cleanup in fix neb | May 23 2017 | |||
9008a3119009 | Axel Kohlmeyer | more formatting cleanup | May 23 2017 | |||
bdfb7c69ea3f | Richard Berger | Remove unused code detected by coverity CID 177700 | May 22 2017 | |||
084626e60b43 | Richard Berger | Fixes coverity issue CID 179426 | May 22 2017 | |||
a7d790a82778 | Richard Berger | Fixes coverity issue CID 179439 | May 22 2017 | |||
8a630ff4ec8a | Richard Berger | Fixes coverity issue CID 179440 | May 22 2017 | |||
617ca4e0c89b | Richard Berger | Fixes coverity issue CID 179436 | May 22 2017 | |||
62601678cdde | Axel Kohlmeyer | when growing arrays with reallocate, always check against atom->nmax and not… | May 22 2017 | |||
081910adbc41 | Axel Kohlmeyer | do not try to free null communicators | May 22 2017 | |||
f73fd0625d53 | Axel Kohlmeyer | rename nall class member to numall to avoid confusion with the common… | May 22 2017 | |||
7185db98b4c7 | Axel Kohlmeyer | NEBLongRange was incorrectly set to false by default. revert to true. | May 22 2017 | |||
4780d72809c0 | Axel Kohlmeyer | use '&&' and '||' instead of 'and' and 'or' operators for consistency | May 22 2017 | |||
3fd91a239ff0 | Axel Kohlmeyer | avoid use '&&' and '||' instead of 'and' and 'or' for consistency | May 22 2017 | |||
546aed7ccde8 | Axel Kohlmeyer | plug some memory leaks | May 19 2017 | |||
6ef79d371541 | Axel Kohlmeyer | silence several compiler warnings | May 19 2017 | |||
c2bf3269acf4 | Axel Kohlmeyer | formatting cleanup. combine 8 MPI_Allreduce() calls into 1 | May 19 2017 | |||
2225fce94eee | Steve Plimpton | patch 19May17 | May 19 2017 | |||
069f3e746b46 | Emile Maras | small formating changes | May 18 2017 | |||
b28ecd44c25d | Steve Plimpton | update docs before patch release | May 18 2017 | |||
9db9fc9de3f8 | sjplimp/GitHub | Merge pull request #491 from akohlmey/fix-bigint-thermo-in-variables-bug | May 18 2017 | |||
6ac9b7a1b070 | sjplimp/GitHub | Merge pull request #482 from akohlmey/add-pair-python | May 18 2017 | |||
34dbf6b225ac | Axel Kohlmeyer | do not compute properties twice | May 18 2017 | |||
26d71b66e413 | Axel Kohlmeyer | convert bigint values for bonds/angles/dihedrals/impropers to doubles when… | May 18 2017 | |||
65eacb6b9060 | Richard Berger | Fix compilation warnings in fix_python | May 18 2017 | |||
cb3344a33715 | sjplimp/GitHub | Merge pull request #489 from akohlmey/thread-safe-biasing | May 18 2017 | |||
5d38cbbce9c6 | sjplimp/GitHub | Merge pull request #487 from akohlmey/pair_edip_multi_element | May 18 2017 | |||
30babd81570f | sjplimp/GitHub | Merge pull request #485 from akohlmey/pair_settings_cut_bugfix | May 18 2017 | |||
aa09f45b7e1e | sjplimp/GitHub | Merge pull request #484 from akohlmey/add-gao-weber-styles | May 18 2017 | |||
4b61cf6f52f3 | sjplimp/GitHub | Merge pull request #483 from akohlmey/airebo-spline-bugfix-refactor | May 18 2017 | |||
683f3d9d2ac3 | sjplimp/GitHub | Merge pull request #481 from akohlmey/collected-small-changes | May 18 2017 | |||
ce18524251fe | sjplimp/GitHub | Merge pull request #480 from akohlmey/pair_morse_smooth_linear_bugfix | May 18 2017 | |||
8daba0115142 | Emile Maras | some small formating change but does not work anymore | May 18 2017 | |||
640edbc1d40e | Emile Maras | added several features to the NEB | May 18 2017 | |||
4b1914aa1f29 | Axel Kohlmeyer | update citations for multi-element edip potential | May 18 2017 | |||
67962b15fc07 | Axel Kohlmeyer | a bunch refactoring changes in the python pair style and the examples | May 18 2017 | |||
43efe9e417ee | Axel Kohlmeyer | adding Pair::single() support to python pair style and examples | May 17 2017 | |||
278b9f7fba47 | Axel Kohlmeyer | move pair gw and gw/zbl to USER-MISC package | May 17 2017 | |||
45becfb235d7 | Axel Kohlmeyer | correct author attributions | May 17 2017 | |||
7caf6cf459d3 | Richard Berger | Change how a Python pair style is loaded | May 17 2017 | |||
d2810f9f8372 | Axel Kohlmeyer | port thread-safe temperature biasing from LAMMPS-ICMS | May 17 2017 | |||
7f9a331c7355 | Steve Plimpton | bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue | May 16 2017 | |||
35e92733e9da | Axel Kohlmeyer | import multi-element compatible pair style edip as edip/multi | May 16 2017 | |||
c11e87618bc8 | Axel Kohlmeyer | implement second bugfix suggestion from @CF17 on issue #59 | May 16 2017 | |||
ca87e571294f | Axel Kohlmeyer | improved version of AIREBO splines based on a suggestion by markus hoehnerbach | May 16 2017 | |||
d807ba1974d5 | Axel Kohlmeyer | whitespace cleanup | May 16 2017 | |||
51fc386e7224 | Axel Kohlmeyer | correct the inner loop range for resetting cutoffs when redefining a pair style | May 16 2017 | |||
a6f0d700f101 | Richard Berger | Merge branch 'add-pair-python' of github.com:akohlmey/lammps into add-pair… | May 16 2017 | |||
d66a696a845b | Axel Kohlmeyer | avoid preprocessor warnings, by placing Python.h include file on the top, as… | May 16 2017 | |||
69ccbd156252 | Richard Berger | Extract common wrappers to Python compatibility header | May 15 2017 | |||
d9d4ef17c806 | Axel Kohlmeyer | add gao-weber potentials (regular and with ZBL core) with SiC potential files | May 15 2017 | |||
0a40a7af7bef | Axel Kohlmeyer | whitespace cleanup | May 15 2017 | |||
eb6f6a77e5cc | Axel Kohlmeyer | dead code removal | May 15 2017 | |||
fb7164a8110b | Axel Kohlmeyer | replace pow(x,-0.5) with 1.0/sqrt(x) | May 15 2017 | |||
64cf52d3b557 | Axel Kohlmeyer | address spline out-of-bounds bug reported in issue #59 and refactor high-level… | May 15 2017 |
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