Diffusion lammps (master) History

lammps/src
master8fca667e4b7fdc6edca5719…

Jun 26 2017

Change indexing of remaining variables and locals
8fca667e4b7f
·Sebastian Hütter on Jun 26 2017, 18:09.

Jun 22 2017

Remove neigh_f2c/c2f, related cleanup
dadd1c8b4d6e
·Sebastian Hütter on Jun 22 2017, 19:02.
Fix some shadowing warnings
f092da80a959
·Sebastian Hütter on Jun 22 2017, 13:28.

Jun 21 2017

fix array bounds issue due to typo. spotted by GCC.
5e165e67822f
·Axel Kohlmeyer on Jun 21 2017, 19:33.
fix typos introduced in original translation: results are correct again
02625b285521
·Sebastian Hütter on Jun 21 2017, 18:54.

Jun 20 2017

Change indexing of all MEAM element arrays
bb47fa8783d8
·Sebastian Hütter on Jun 20 2017, 19:56.
code improvement, less pointer params
c79dc53c6aef
·Sebastian Hütter on Jun 20 2017, 19:36.
Merge branch 'master' into package-meamc
72a1364d854f
·Axel Kohlmeyer / GitHub on Jun 20 2017, 19:21.
fix storing of invalid memory pointer
198fe7ecd7ad
·Sebastian Hütter on Jun 20 2017, 19:00.
minor changes to NEB doc pages and examples
d2610d9e7c0d
·Steve Plimpton on Jun 20 2017, 16:19.
Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts
326a8a1289ef
·sjplimp / GitHub on Jun 20 2017, 15:44.
Merge pull request #533 from lammps/user-intel
b5300724bb8b
·sjplimp / GitHub on Jun 20 2017, 15:44.
Merge pull request #530 from akohlmey/no_static_sort_in_dump
e129f18e6f19
·sjplimp / GitHub on Jun 20 2017, 15:43.

Jun 19 2017

cleanup from aidan for fix reax/c/species and its KOKKOS version
8c54fcd1b6c9
·Axel Kohlmeyer on Jun 19 2017, 23:31.
augment fix shardlow check for ordering fixes to be KOKKOS compatible
f5047ac3c7f9
·Axel Kohlmeyer on Jun 19 2017, 23:23.
protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to…
164cedf3539c
·Axel Kohlmeyer on Jun 19 2017, 21:31.
massive whitespace cleanup in USER-INTEL
3c329d170791
·Axel Kohlmeyer on Jun 19 2017, 19:23.
insert C++ file format indicator comments
b687d16177fe
·Axel Kohlmeyer on Jun 19 2017, 19:03.
modified the documentation, first and last freeend can have different spring…
8988b692a392
·Emile Maras on Jun 19 2017, 16:30.
corrected the initial free end
c97415aefab7
·Emile Maras on Jun 19 2017, 14:57.
fix uninitialized members
a9f3f900255e
·Sebastian Hütter on Jun 19 2017, 12:51.

Jun 17 2017

remove ifdefs for selecting between plain and hybrid merge sort. use hybrid…
9b8de3ba2960
·Axel Kohlmeyer on Jun 17 2017, 15:30.
USER-INTEL upgrade from M Brown
9b9f6d6fe2f4
·Steve Plimpton on Jun 17 2017, 00:56.
restore old qsort() based code and add preprocessor directives to switch
c1b0b1b3f9d7
·Axel Kohlmeyer on Jun 17 2017, 00:17.

Jun 16 2017

mergesort performance improvements
2a6f026853e6
·Axel Kohlmeyer on Jun 16 2017, 14:05.

Jun 15 2017

restore heuristics for checking against integrators that broke after PR #499…
8728a8ddae67
·Axel Kohlmeyer on Jun 15 2017, 21:16.
Merge pull request #528 from akohlmey/no_static_in_ring_comm
9aa450b83240
·sjplimp / GitHub on Jun 15 2017, 19:13.
Merge pull request #513 from v0i0/bugfix-airebo-nconj-kronecker
0588c382f0a6
·sjplimp / GitHub on Jun 15 2017, 19:12.
Merge pull request #510 from akohlmey/collected-small-changes
d3c90f3c14dd
·sjplimp / GitHub on Jun 15 2017, 19:12.
Revert "avoid undesired negative forces for high particle velocities in…
b62d526cc98d
·Axel Kohlmeyer on Jun 15 2017, 17:01.
Merge pull request #531 from ohenrich/user-cgdna
1a29048940e9
·sjplimp / GitHub on Jun 15 2017, 16:54.
Merge pull request #527 from dstelter92/master
0a6b3f87901c
·sjplimp / GitHub on Jun 15 2017, 16:54.
Merge pull request #526 from andeplane/vashishta_gpu
7227bc415d00
·sjplimp / GitHub on Jun 15 2017, 16:52.
Merge pull request #525 from akohlmey/user-tally-refactor
a4bc233d8631
·sjplimp / GitHub on Jun 15 2017, 16:51.
Merge pull request #522 from akohlmey/tip4p-cleanup-refactor
5c5b4ffadba9
·sjplimp / GitHub on Jun 15 2017, 16:48.
Merge pull request #521 from pastewka/17_dump_nc
30177c4eaeb0
·sjplimp / GitHub on Jun 15 2017, 16:47.
Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
576b7f1d97b7
·sjplimp / GitHub on Jun 15 2017, 16:46.
Merge pull request #517 from akohlmey/select-rigid-reinit-option
86369fec6bab
·sjplimp / GitHub on Jun 15 2017, 16:46.
Merge pull request #516 from akohlmey/check-rigid-overlap
79341ac5d162
·sjplimp / GitHub on Jun 15 2017, 16:44.
Merge pull request #515 from stanmoore1/remove_fences
66945294a9a7
·sjplimp / GitHub on Jun 15 2017, 16:40.
Merge pull request #511 from akohlmey/add-compute-cnp
9a7207e34cb4
·sjplimp / GitHub on Jun 15 2017, 16:38.
Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp
d41c617d1de0
·sjplimp / GitHub on Jun 15 2017, 16:24.
Merge pull request #504 from andeplane/hexorder_fix
1ec9e588fff2
·sjplimp / GitHub on Jun 15 2017, 16:24.
Merge pull request #497 from lammps/add-user-reaxc-omp
3c7417fb598d
·sjplimp / GitHub on Jun 15 2017, 16:24.
Merge pull request #490 from EmileMaras/NEB-Change
34cfc7bd514b
·sjplimp / GitHub on Jun 15 2017, 16:23.
Changed affiliation
77ca68a2b4da
·Oliver Henrich on Jun 15 2017, 13:52.
add missing mergesort header
06fe703eedcb
·Axel Kohlmeyer on Jun 15 2017, 05:22.
whitespace cleanup
8500a197ae13
·Axel Kohlmeyer on Jun 15 2017, 05:13.
remove need for static class member variables in Dump and Irregular
1f17e8ebbbaf
·Axel Kohlmeyer on Jun 15 2017, 05:10.

Jun 14 2017

change ring communication API to no longer require a static variable pointing…
fcc387f23201
·Axel Kohlmeyer on Jun 14 2017, 23:01.
Added compute_scalar to fix_grem for easier output managment, updated example…
0ad66ecb89dc
·dstelter92 on Jun 14 2017, 18:18.
Added vashishta GPU package for NVidia
eeff0b863323
·Anders Hafreager on Jun 14 2017, 10:24.

Jun 13 2017

add rigid body overlap warnings to change_box and delete_atoms
32b967ed9c28
·Axel Kohlmeyer on Jun 13 2017, 22:26.
fix compilation, move meam_cleanup to destructor
3d066283b670
·Sebastian Hütter on Jun 13 2017, 19:41.
Move rho/gamma arrays to fields of MEAM, remove arguments and arrdim macros
29e60fa53a81
·Sebastian Hütter on Jun 13 2017, 18:39.
remove dead code
11751521e788
·Axel Kohlmeyer on Jun 13 2017, 04:49.
refactoring of USER-TALLY computes to handle sparse and hybrid systems
b01143102ddc
·Axel Kohlmeyer on Jun 13 2017, 04:12.
cleanup and bugfix for compute heat/flux/tally
e530ba46f410
·Axel Kohlmeyer on Jun 13 2017, 03:46.
print incompatible pair style warnings in USER-TALLY only on MPI rank 0
420db4459656
·Axel Kohlmeyer on Jun 13 2017, 02:05.

Jun 12 2017

Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into…
cfeb9b5ba544
·Axel Kohlmeyer on Jun 12 2017, 20:20.
correctly skip over point particles and point dipoles when counting extendend…
0c805d0b70ed
·Axel Kohlmeyer on Jun 12 2017, 20:20.
change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0…
6b289b07942d
·Axel Kohlmeyer on Jun 12 2017, 20:07.
Convert/Reindex phir* arrays
078f2a0a47f4
·Sebastian Hütter on Jun 12 2017, 17:41.
update documentation for USER-MEAMC package and pair style meam/c
bdd908c30380
·Axel Kohlmeyer on Jun 12 2017, 03:54.
remove ambiguous access conflict to fm_exp() in pair style agni/omp after…
b45a95107d95
·Axel Kohlmeyer on Jun 12 2017, 00:45.

Jun 11 2017

Improve C++-ness, eliminate some macros
9f852f5f5863
·Sebastian Hütter on Jun 11 2017, 16:55.
ensure that allocatable_double_2d types are initialized
fea28d802823
·Axel Kohlmeyer on Jun 11 2017, 13:29.
make changes to pass compilation test
afed8bb97807
·Axel Kohlmeyer on Jun 11 2017, 13:18.
Convert to C++, allow multiple instances
03c93b31d61a
·Sebastian Hütter on Jun 11 2017, 11:29.
Reformat code with clang-format (Mozilla style guide)
d3f31547f945
·Sebastian Hütter on Jun 11 2017, 11:29.
Change c->cpp for better integration with makefile
7c7468ffc218
·Sebastian Hütter on Jun 11 2017, 11:29.
Create package USER-MEAMC
bab292b551ba
·Sebastian Hütter on Jun 11 2017, 11:29.

Jun 10 2017

add restart support to fix deform. only "initial" data is restored and some…
daa77176add6
·Axel Kohlmeyer on Jun 10 2017, 23:28.
add crude check to print warning when using compute cnp/atom on multi-type…
8f18c284d312
·Axel Kohlmeyer on Jun 10 2017, 23:08.
whitespace cleanup
06915162b069
·Axel Kohlmeyer on Jun 10 2017, 22:56.
adjust compute cnp/atom to match the documentation. need to skip atoms not in…
a849f35dcdd3
·Axel Kohlmeyer on Jun 10 2017, 22:55.
apply rigid body check to displace_atoms command
4c69bbcf5c29
·Axel Kohlmeyer on Jun 10 2017, 17:37.
fix bug in compute orientorder/atom argument parsing
dd44189d1ff3
·Axel Kohlmeyer on Jun 10 2017, 10:35.

Jun 9 2017

output detailed multi-thread performance data only with "timer full"
2f6bbcfbbcba
·Axel Kohlmeyer on Jun 9 2017, 21:11.
simplify compatibility check for fix reax/c/bonds with pair styles
2686b7f830f8
·Axel Kohlmeyer on Jun 9 2017, 20:39.
when identifying molecules/clusters fall back to unfiltered coordinates for…
d3a863e7af1c
·Axel Kohlmeyer on Jun 9 2017, 20:35.
expand error message requiring a reax/c derived pair style
64e8000720ec
·Axel Kohlmeyer on Jun 9 2017, 17:42.
fix reax/c/species/omp doesn't is not needed anymore
c160d0cd5eec
·Axel Kohlmeyer on Jun 9 2017, 17:04.
match reax/c pair style variants against prefix and not full name
9222278fb5fa
·Axel Kohlmeyer on Jun 9 2017, 17:00.

Jun 8 2017

MAINT: Simplified GPL headers.
bdf03757e686
·Lars Pastewka on Jun 8 2017, 23:20.
MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output.
10d2e7c380cf
·Lars Pastewka on Jun 8 2017, 23:18.
MAINT: Updated contact data and fixed typos.
bd83c7c7f944
·Lars Pastewka on Jun 8 2017, 23:02.
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that…
d51cee1b821e
·Lars Pastewka on Jun 8 2017, 22:58.
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that…
be476c9e1db2
·Lars Pastewka on Jun 8 2017, 22:43.

Jun 7 2017

Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into…
afd4f5b0a66c
·Axel Kohlmeyer on Jun 7 2017, 23:37.
sbmask function should be flagged as const indicating no side effects
31a734b03d62
·Axel Kohlmeyer on Jun 7 2017, 23:10.
make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and…
2e728972e21e
·Axel Kohlmeyer on Jun 7 2017, 23:09.
BUG: DumpNCMPIIO is now called DumpNetCDFMPIIO
36c8b26fef94
·Lars Pastewka on Jun 7 2017, 14:01.
MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames…
99ef36f44050
·Lars Pastewka on Jun 7 2017, 13:52.
local variable fp in pair style eam/cd was shadowing class member. renamed…
a2edef7c9c3e
·Axel Kohlmeyer on Jun 7 2017, 06:23.

Jun 6 2017

some more bookkeeping updates triggered by the lj/sf style removal
1f9504c54622
·Axel Kohlmeyer on Jun 6 2017, 23:31.
minor whitespace cleanup
04ebd81ac5d0
·Axel Kohlmeyer on Jun 6 2017, 23:26.
alias pair style lj/sf to lj/smooth/linear and remove/update related files
5cb56796a22f
·Axel Kohlmeyer on Jun 6 2017, 23:26.
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into…
0c1b87c8cf67
·Axel Kohlmeyer on Jun 6 2017, 22:27.
update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files
cd67eaa5f42a
·Axel Kohlmeyer on Jun 6 2017, 22:26.

lammps/srcmaster8fca667e4b7fdc6edca5719…

Jun 26 2017

Jun 22 2017

Jun 21 2017

Jun 20 2017

Jun 19 2017

Jun 17 2017

Jun 16 2017

Jun 15 2017

Jun 14 2017

Jun 13 2017

Jun 12 2017

Jun 11 2017

Jun 10 2017

Jun 9 2017

Jun 8 2017

Jun 7 2017

Jun 6 2017

lammps/src
master8fca667e4b7fdc6edca5719…