Diffusion lammps (master) History

History
master0cfe8980d4cae5eda8f316a…

Jun 21 2017

dead code removal
0cfe8980d4ca
·Axel Kohlmeyer on Jun 21 2017, 04:07.

Jun 20 2017

correct indexing bug in pair style lj/long/tip4p/long
2988508cee98
·Axel Kohlmeyer on Jun 20 2017, 23:53.
remove dead code
15c596153aaa
·Axel Kohlmeyer on Jun 20 2017, 23:38.
fix uninitialized variable bug spotted by coverity scan
e13c94ed4f26
·Axel Kohlmeyer on Jun 20 2017, 23:25.
remove local variables shadowing global ones in BondsOMP()
812f1a8fabd7
·Axel Kohlmeyer on Jun 20 2017, 23:20.
make pre-processor defines for using libc's qsort() consistent
218bc92c82d5
·Axel Kohlmeyer on Jun 20 2017, 23:13.
add C++ format identifiers to .h files
ffa906de6ff6
·Axel Kohlmeyer on Jun 20 2017, 22:18.
make certain class member list is initialized to NULL before assigned to a…
cccf72a21d6a
·Axel Kohlmeyer on Jun 20 2017, 22:09.
patch 20Jun17
87c028ed0237
·Steve Plimpton on Jun 20 2017, 20:06.
Merge pull request #537 from lammps/neb
84b530cca189
·sjplimp / GitHub on Jun 20 2017, 17:38.
small formatting correction in fix neb docs
50c9167913d6
·Axel Kohlmeyer on Jun 20 2017, 16:36.
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.
add missing reference for lj/smooth/linear
9d3e34e4922c
·Axel Kohlmeyer on Jun 19 2017, 17:23.
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.

Jun 17 2017

remove ifdefs for selecting between plain and hybrid merge sort. use hybrid…
9b8de3ba2960
·Axel Kohlmeyer on Jun 17 2017, 15:30.
same PR, also has cosmetic changes to new fix neb options
cd88b31450c3
·Steve Plimpton on Jun 17 2017, 01:02.
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

Merge pull request #532 from akohlmey/restore-heuristics-in-fix-shardlow
bc0241576fa1
·sjplimp / GitHub on Jun 16 2017, 17:46.
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 #520 from stanmoore1/kokkos_update
178eff237bc3
·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.
Corrected minor bug in utility script
c98bb7fa5f2a
·Oliver Henrich on Jun 15 2017, 13:57.
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.
updated thermo_modify in example
e7634a44f442
·dstelter92 on Jun 14 2017, 19:11.
removed unneeded .gitignore
3214d639aa2e
·dstelter92 on Jun 14 2017, 18:26.
Added compute_scalar to fix_grem for easier output managment, updated example…
0ad66ecb89dc
·dstelter92 on Jun 14 2017, 18:18.
Updated docs for vashishta/gpu
e139a7fd4549
·Anders Hafreager on Jun 14 2017, 13:52.
Fixed opencl error
d7646aeeed78
·Anders Hafreager on Jun 14 2017, 12:03.
Removed debug output
5f9341813ddf
·Anders Hafreager on Jun 14 2017, 10:57.
Removed non-general CUDA-dir in makefile
8441307185f1
·Anders Hafreager on Jun 14 2017, 10:28.
Added vashishta to OpenCL makefile
720af5c3607f
·Anders Hafreager on Jun 14 2017, 10:27.
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.
remove dead code
11751521e788
·Axel Kohlmeyer on Jun 13 2017, 04:49.
update USER-TALLY examples
7a05d87f7c47
·Axel Kohlmeyer on Jun 13 2017, 04:20.
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.

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.
DOC: Updated dump_modify and dump netcdf documentation.
c81bc108f9ae
·Lars Pastewka on Jun 8 2017, 23:19.
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.
fix uninitialized data access as reported by @martok in #174
0ecdb998856b
·Axel Kohlmeyer on Jun 8 2017, 19:50.
Remove tpls dir
00ce15d043fa
·Stan Moore on Jun 8 2017, 18:43.
Updating Kokkos lib to v2.03.05
5c1d17d1c031
·Stan Moore on Jun 8 2017, 18:42.

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.

Historymaster0cfe8980d4cae5eda8f316a…

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 10 2017

Jun 9 2017

Jun 8 2017

Jun 7 2017

History
master0cfe8980d4cae5eda8f316a…