lammps/srcmaster
lammps/src
master
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
8fca667e4b7f | Sebastian Hütter | Change indexing of remaining variables and locals | Jun 26 2017 | |||
dadd1c8b4d6e | Sebastian Hütter | Remove neigh_f2c/c2f, related cleanup | Jun 22 2017 | |||
f092da80a959 | Sebastian Hütter | Fix some shadowing warnings | Jun 22 2017 | |||
5e165e67822f | Axel Kohlmeyer | fix array bounds issue due to typo. spotted by GCC. | Jun 21 2017 | |||
02625b285521 | Sebastian Hütter | fix typos introduced in original translation: results are correct again | Jun 21 2017 | |||
bb47fa8783d8 | Sebastian Hütter | Change indexing of all MEAM element arrays | Jun 20 2017 | |||
c79dc53c6aef | Sebastian Hütter | code improvement, less pointer params | Jun 20 2017 | |||
72a1364d854f | Axel Kohlmeyer/GitHub | Merge branch 'master' into package-meamc | Jun 20 2017 | |||
198fe7ecd7ad | Sebastian Hütter | fix storing of invalid memory pointer | Jun 20 2017 | |||
d2610d9e7c0d | Steve Plimpton | minor changes to NEB doc pages and examples | Jun 20 2017 | |||
326a8a1289ef | sjplimp/GitHub | Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts | Jun 20 2017 | |||
b5300724bb8b | sjplimp/GitHub | Merge pull request #533 from lammps/user-intel | Jun 20 2017 | |||
e129f18e6f19 | sjplimp/GitHub | Merge pull request #530 from akohlmey/no_static_sort_in_dump | Jun 20 2017 | |||
8c54fcd1b6c9 | Axel Kohlmeyer | cleanup from aidan for fix reax/c/species and its KOKKOS version | Jun 19 2017 | |||
f5047ac3c7f9 | Axel Kohlmeyer | augment fix shardlow check for ordering fixes to be KOKKOS compatible | Jun 19 2017 | |||
164cedf3539c | Axel Kohlmeyer | protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to… | Jun 19 2017 | |||
3c329d170791 | Axel Kohlmeyer | massive whitespace cleanup in USER-INTEL | Jun 19 2017 | |||
b687d16177fe | Axel Kohlmeyer | insert C++ file format indicator comments | Jun 19 2017 | |||
8988b692a392 | Emile Maras | modified the documentation, first and last freeend can have different spring… | Jun 19 2017 | |||
c97415aefab7 | Emile Maras | corrected the initial free end | Jun 19 2017 | |||
a9f3f900255e | Sebastian Hütter | fix uninitialized members | Jun 19 2017 | |||
9b8de3ba2960 | Axel Kohlmeyer | remove ifdefs for selecting between plain and hybrid merge sort. use hybrid… | Jun 17 2017 | |||
9b9f6d6fe2f4 | Steve Plimpton | USER-INTEL upgrade from M Brown | Jun 17 2017 | |||
c1b0b1b3f9d7 | Axel Kohlmeyer | restore old qsort() based code and add preprocessor directives to switch | Jun 17 2017 | |||
2a6f026853e6 | Axel Kohlmeyer | mergesort performance improvements | Jun 16 2017 | |||
8728a8ddae67 | Axel Kohlmeyer | restore heuristics for checking against integrators that broke after PR #499… | Jun 15 2017 | |||
9aa450b83240 | sjplimp/GitHub | Merge pull request #528 from akohlmey/no_static_in_ring_comm | Jun 15 2017 | |||
0588c382f0a6 | sjplimp/GitHub | Merge pull request #513 from v0i0/bugfix-airebo-nconj-kronecker | Jun 15 2017 | |||
d3c90f3c14dd | sjplimp/GitHub | Merge pull request #510 from akohlmey/collected-small-changes | Jun 15 2017 | |||
b62d526cc98d | Axel Kohlmeyer | Revert "avoid undesired negative forces for high particle velocities in… | Jun 15 2017 | |||
1a29048940e9 | sjplimp/GitHub | Merge pull request #531 from ohenrich/user-cgdna | Jun 15 2017 | |||
0a6b3f87901c | sjplimp/GitHub | Merge pull request #527 from dstelter92/master | Jun 15 2017 | |||
7227bc415d00 | sjplimp/GitHub | Merge pull request #526 from andeplane/vashishta_gpu | Jun 15 2017 | |||
a4bc233d8631 | sjplimp/GitHub | Merge pull request #525 from akohlmey/user-tally-refactor | Jun 15 2017 | |||
5c5b4ffadba9 | sjplimp/GitHub | Merge pull request #522 from akohlmey/tip4p-cleanup-refactor | Jun 15 2017 | |||
30177c4eaeb0 | sjplimp/GitHub | Merge pull request #521 from pastewka/17_dump_nc | Jun 15 2017 | |||
576b7f1d97b7 | sjplimp/GitHub | Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump | Jun 15 2017 | |||
86369fec6bab | sjplimp/GitHub | Merge pull request #517 from akohlmey/select-rigid-reinit-option | Jun 15 2017 | |||
79341ac5d162 | sjplimp/GitHub | Merge pull request #516 from akohlmey/check-rigid-overlap | Jun 15 2017 | |||
66945294a9a7 | sjplimp/GitHub | Merge pull request #515 from stanmoore1/remove_fences | Jun 15 2017 | |||
9a7207e34cb4 | sjplimp/GitHub | Merge pull request #511 from akohlmey/add-compute-cnp | Jun 15 2017 | |||
d41c617d1de0 | sjplimp/GitHub | Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp | Jun 15 2017 | |||
1ec9e588fff2 | sjplimp/GitHub | Merge pull request #504 from andeplane/hexorder_fix | Jun 15 2017 | |||
3c7417fb598d | sjplimp/GitHub | Merge pull request #497 from lammps/add-user-reaxc-omp | Jun 15 2017 | |||
34cfc7bd514b | sjplimp/GitHub | Merge pull request #490 from EmileMaras/NEB-Change | Jun 15 2017 | |||
77ca68a2b4da | Oliver Henrich | Changed affiliation | Jun 15 2017 | |||
06fe703eedcb | Axel Kohlmeyer | add missing mergesort header | Jun 15 2017 | |||
8500a197ae13 | Axel Kohlmeyer | whitespace cleanup | Jun 15 2017 | |||
1f17e8ebbbaf | Axel Kohlmeyer | remove need for static class member variables in Dump and Irregular | Jun 15 2017 | |||
fcc387f23201 | Axel Kohlmeyer | change ring communication API to no longer require a static variable pointing… | Jun 14 2017 | |||
0ad66ecb89dc | dstelter92 | Added compute_scalar to fix_grem for easier output managment, updated example… | Jun 14 2017 | |||
eeff0b863323 | Anders Hafreager | Added vashishta GPU package for NVidia | Jun 14 2017 | |||
32b967ed9c28 | Axel Kohlmeyer | add rigid body overlap warnings to change_box and delete_atoms | Jun 13 2017 | |||
3d066283b670 | Sebastian Hütter | fix compilation, move meam_cleanup to destructor | Jun 13 2017 | |||
29e60fa53a81 | Sebastian Hütter | Move rho/gamma arrays to fields of MEAM, remove arguments and arrdim macros | Jun 13 2017 | |||
11751521e788 | Axel Kohlmeyer | remove dead code | Jun 13 2017 | |||
b01143102ddc | Axel Kohlmeyer | refactoring of USER-TALLY computes to handle sparse and hybrid systems | Jun 13 2017 | |||
e530ba46f410 | Axel Kohlmeyer | cleanup and bugfix for compute heat/flux/tally | Jun 13 2017 | |||
420db4459656 | Axel Kohlmeyer | print incompatible pair style warnings in USER-TALLY only on MPI rank 0 | Jun 13 2017 | |||
cfeb9b5ba544 | Axel Kohlmeyer | Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… | Jun 12 2017 | |||
0c805d0b70ed | Axel Kohlmeyer | correctly skip over point particles and point dipoles when counting extendend… | Jun 12 2017 | |||
6b289b07942d | Axel Kohlmeyer | change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0… | Jun 12 2017 | |||
078f2a0a47f4 | Sebastian Hütter | Convert/Reindex phir* arrays | Jun 12 2017 | |||
bdd908c30380 | Axel Kohlmeyer | update documentation for USER-MEAMC package and pair style meam/c | Jun 12 2017 | |||
b45a95107d95 | Axel Kohlmeyer | remove ambiguous access conflict to fm_exp() in pair style agni/omp after… | Jun 12 2017 | |||
9f852f5f5863 | Sebastian Hütter | Improve C++-ness, eliminate some macros | Jun 11 2017 | |||
fea28d802823 | Axel Kohlmeyer | ensure that allocatable_double_2d types are initialized | Jun 11 2017 | |||
afed8bb97807 | Axel Kohlmeyer | make changes to pass compilation test | Jun 11 2017 | |||
03c93b31d61a | Sebastian Hütter | Convert to C++, allow multiple instances | Jun 11 2017 | |||
d3f31547f945 | Sebastian Hütter | Reformat code with clang-format (Mozilla style guide) | Jun 11 2017 | |||
7c7468ffc218 | Sebastian Hütter | Change c->cpp for better integration with makefile | Jun 11 2017 | |||
bab292b551ba | Sebastian Hütter | Create package USER-MEAMC | Jun 11 2017 | |||
daa77176add6 | Axel Kohlmeyer | add restart support to fix deform. only "initial" data is restored and some… | Jun 10 2017 | |||
8f18c284d312 | Axel Kohlmeyer | add crude check to print warning when using compute cnp/atom on multi-type… | Jun 10 2017 | |||
06915162b069 | Axel Kohlmeyer | whitespace cleanup | Jun 10 2017 | |||
a849f35dcdd3 | Axel Kohlmeyer | adjust compute cnp/atom to match the documentation. need to skip atoms not in… | Jun 10 2017 | |||
4c69bbcf5c29 | Axel Kohlmeyer | apply rigid body check to displace_atoms command | Jun 10 2017 | |||
dd44189d1ff3 | Axel Kohlmeyer | fix bug in compute orientorder/atom argument parsing | Jun 10 2017 | |||
2f6bbcfbbcba | Axel Kohlmeyer | output detailed multi-thread performance data only with "timer full" | Jun 9 2017 | |||
2686b7f830f8 | Axel Kohlmeyer | simplify compatibility check for fix reax/c/bonds with pair styles | Jun 9 2017 | |||
d3a863e7af1c | Axel Kohlmeyer | when identifying molecules/clusters fall back to unfiltered coordinates for… | Jun 9 2017 | |||
64e8000720ec | Axel Kohlmeyer | expand error message requiring a reax/c derived pair style | Jun 9 2017 | |||
c160d0cd5eec | Axel Kohlmeyer | fix reax/c/species/omp doesn't is not needed anymore | Jun 9 2017 | |||
9222278fb5fa | Axel Kohlmeyer | match reax/c pair style variants against prefix and not full name | Jun 9 2017 | |||
bdf03757e686 | Lars Pastewka | MAINT: Simplified GPL headers. | Jun 8 2017 | |||
10d2e7c380cf | Lars Pastewka | MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output. | Jun 8 2017 | |||
bd83c7c7f944 | Lars Pastewka | MAINT: Updated contact data and fixed typos. | Jun 8 2017 | |||
d51cee1b821e | Lars Pastewka | MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… | Jun 8 2017 | |||
be476c9e1db2 | Lars Pastewka | MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… | Jun 8 2017 | |||
afd4f5b0a66c | Axel Kohlmeyer | Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… | Jun 7 2017 | |||
31a734b03d62 | Axel Kohlmeyer | sbmask function should be flagged as const indicating no side effects | Jun 7 2017 | |||
2e728972e21e | Axel Kohlmeyer | make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and… | Jun 7 2017 | |||
36c8b26fef94 | Lars Pastewka | BUG: DumpNCMPIIO is now called DumpNetCDFMPIIO | Jun 7 2017 | |||
99ef36f44050 | Lars Pastewka | MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames… | Jun 7 2017 | |||
a2edef7c9c3e | Axel Kohlmeyer | local variable fp in pair style eam/cd was shadowing class member. renamed… | Jun 7 2017 | |||
1f9504c54622 | Axel Kohlmeyer | some more bookkeeping updates triggered by the lj/sf style removal | Jun 6 2017 | |||
04ebd81ac5d0 | Axel Kohlmeyer | minor whitespace cleanup | Jun 6 2017 | |||
5cb56796a22f | Axel Kohlmeyer | alias pair style lj/sf to lj/smooth/linear and remove/update related files | Jun 6 2017 | |||
0c1b87c8cf67 | Axel Kohlmeyer | Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… | Jun 6 2017 | |||
cd67eaa5f42a | Axel Kohlmeyer | update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files | Jun 6 2017 |
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