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Diffusion lammps (master) Graph

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CommitAuthorDetailsCommitted
77ca68a2b4daOliver Henrich
Changed affiliation 
Jun 15 2017
06fe703eedcbAxel Kohlmeyer
add missing mergesort header 
Jun 15 2017
8500a197ae13Axel Kohlmeyer
whitespace cleanup 
Jun 15 2017
1f17e8ebbbafAxel Kohlmeyer
remove need for static class member variables in Dump and Irregular 
Jun 15 2017
fcc387f23201Axel Kohlmeyer
change ring communication API to no longer require a static variable pointing… 
Jun 14 2017
e7634a44f442dstelter92
updated thermo_modify in example 
Jun 14 2017
3214d639aa2edstelter92
removed unneeded .gitignore 
Jun 14 2017
0ad66ecb89dcdstelter92
Added compute_scalar to fix_grem for easier output managment, updated example… 
Jun 14 2017
e139a7fd4549Anders Hafreager
Updated docs for vashishta/gpu 
Jun 14 2017
d7646aeeed78Anders Hafreager
Fixed opencl error 
Jun 14 2017
5f9341813ddfAnders Hafreager
Removed debug output 
Jun 14 2017
8441307185f1Anders Hafreager
Removed non-general CUDA-dir in makefile 
Jun 14 2017
720af5c3607fAnders Hafreager
Added vashishta to OpenCL makefile 
Jun 14 2017
eeff0b863323Anders Hafreager
Added vashishta GPU package for NVidia 
Jun 14 2017
32b967ed9c28Axel Kohlmeyer
add rigid body overlap warnings to change_box and delete_atoms 
Jun 13 2017
3d066283b670Sebastian Hütter
fix compilation, move meam_cleanup to destructor 
Jun 13 2017
29e60fa53a81Sebastian Hütter
Move rho/gamma arrays to fields of MEAM, remove arguments and arrdim macros 
Jun 13 2017
11751521e788Axel Kohlmeyer
remove dead code 
Jun 13 2017
7a05d87f7c47Axel Kohlmeyer
update USER-TALLY examples 
Jun 13 2017
b01143102ddcAxel Kohlmeyer
refactoring of USER-TALLY computes to handle sparse and hybrid systems 
Jun 13 2017
e530ba46f410Axel Kohlmeyer
cleanup and bugfix for compute heat/flux/tally 
Jun 13 2017
420db4459656Axel Kohlmeyer
print incompatible pair style warnings in USER-TALLY only on MPI rank 0 
Jun 13 2017
cfeb9b5ba544Axel Kohlmeyer
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… 
Jun 12 2017
0c805d0b70edAxel Kohlmeyer
correctly skip over point particles and point dipoles when counting extendend… 
Jun 12 2017
6b289b07942dAxel Kohlmeyer
change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0… 
Jun 12 2017
078f2a0a47f4Sebastian Hütter
Convert/Reindex phir* arrays 
Jun 12 2017
bdd908c30380Axel Kohlmeyer
update documentation for USER-MEAMC package and pair style meam/c 
Jun 12 2017
b45a95107d95Axel Kohlmeyer
remove ambiguous access conflict to fm_exp() in pair style agni/omp after… 
Jun 12 2017
9f852f5f5863Sebastian Hütter
Improve C++-ness, eliminate some macros 
Jun 11 2017
fea28d802823Axel Kohlmeyer
ensure that allocatable_double_2d types are initialized 
Jun 11 2017
afed8bb97807Axel Kohlmeyer
make changes to pass compilation test 
Jun 11 2017
03c93b31d61aSebastian Hütter
Convert to C++, allow multiple instances 
Jun 11 2017
d3f31547f945Sebastian Hütter
Reformat code with clang-format (Mozilla style guide) 
Jun 11 2017
7c7468ffc218Sebastian Hütter
Change c->cpp for better integration with makefile 
Jun 11 2017
bab292b551baSebastian Hütter
Create package USER-MEAMC 
Jun 11 2017
daa77176add6Axel Kohlmeyer
add restart support to fix deform. only "initial" data is restored and some… 
Jun 10 2017
8f18c284d312Axel Kohlmeyer
add crude check to print warning when using compute cnp/atom on multi-type… 
Jun 10 2017
06915162b069Axel Kohlmeyer
whitespace cleanup 
Jun 10 2017
a849f35dcdd3Axel Kohlmeyer
adjust compute cnp/atom to match the documentation. need to skip atoms not in… 
Jun 10 2017
4c69bbcf5c29Axel Kohlmeyer
apply rigid body check to displace_atoms command 
Jun 10 2017
dd44189d1ff3Axel Kohlmeyer
fix bug in compute orientorder/atom argument parsing 
Jun 10 2017
2f6bbcfbbcbaAxel Kohlmeyer
output detailed multi-thread performance data only with "timer full" 
Jun 9 2017
2686b7f830f8Axel Kohlmeyer
simplify compatibility check for fix reax/c/bonds with pair styles 
Jun 9 2017
d3a863e7af1cAxel Kohlmeyer
when identifying molecules/clusters fall back to unfiltered coordinates for… 
Jun 9 2017
3c8e75ad590aStan Moore
Add missing sync/modify to fix_shardlow_kokkos 
Jun 9 2017
64e8000720ecAxel Kohlmeyer
expand error message requiring a reax/c derived pair style 
Jun 9 2017
c51cadcc6c38Stan Moore
Fixing CUDA runtime issues in fix_shardlow_kokkos 
Jun 9 2017
c160d0cd5eecAxel Kohlmeyer
fix reax/c/species/omp doesn't is not needed anymore 
Jun 9 2017
9222278fb5faAxel Kohlmeyer
match reax/c pair style variants against prefix and not full name 
Jun 9 2017
bdf03757e686Lars Pastewka
MAINT: Simplified GPL headers. 
Jun 8 2017
c81bc108f9aeLars Pastewka
DOC: Updated dump_modify and dump netcdf documentation. 
Jun 8 2017
10d2e7c380cfLars Pastewka
MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output. 
Jun 8 2017
bd83c7c7f944Lars Pastewka
MAINT: Updated contact data and fixed typos. 
Jun 8 2017
d51cee1b821eLars Pastewka
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… 
Jun 8 2017
be476c9e1db2Lars Pastewka
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that… 
Jun 8 2017
86497949f20aStan Moore
Fixing CUDA runtime issues in fix_shardlow_kokkos 
Jun 8 2017
b4b731088438Stan Moore
Fixing CUDA runtime issues in pair_exp6_rx_kokkos 
Jun 8 2017
0ecdb998856bAxel Kohlmeyer
fix uninitialized data access as reported by @martok in #174 
Jun 8 2017
046900cd51d3Stan Moore/GitHub
Merge pull request #26 from timattox/USER-DPD_GBhacks_optimize 
Jun 8 2017
00ce15d043faStan Moore
Remove tpls dir 
Jun 8 2017
5c1d17d1c031Stan Moore
Updating Kokkos lib to v2.03.05 
Jun 8 2017
43cfa10ea48dStan Moore
Reduce memory churn in pair_multi_lucy_rx_kokkos 
Jun 8 2017
6f24c58c1a31Stan Moore
Reduce memory churn in fix_rx_kokkos 
Jun 8 2017
611bb6f13035Stan Moore
Reduce memory churn in pair_table_rx_kokkos 
Jun 8 2017
afd4f5b0a66cAxel Kohlmeyer
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… 
Jun 7 2017
31a734b03d62Axel Kohlmeyer
sbmask function should be flagged as const indicating no side effects 
Jun 7 2017
2e728972e21eAxel Kohlmeyer
make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and… 
Jun 7 2017
520ab26bd966Stan Moore
Fixing more CUDA runtime issues 
Jun 7 2017
36c8b26fef94Lars Pastewka
BUG: DumpNCMPIIO is now called DumpNetCDFMPIIO 
Jun 7 2017
99ef36f44050Lars Pastewka
MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames… 
Jun 7 2017
a2edef7c9c3eAxel Kohlmeyer
local variable fp in pair style eam/cd was shadowing class member. renamed… 
Jun 7 2017
1f9504c54622Axel Kohlmeyer
some more bookkeeping updates triggered by the lj/sf style removal 
Jun 6 2017
04ebd81ac5d0Axel Kohlmeyer
minor whitespace cleanup 
Jun 6 2017
5cb56796a22fAxel Kohlmeyer
alias pair style lj/sf to lj/smooth/linear and remove/update related files 
Jun 6 2017
0c1b87c8cf67Axel Kohlmeyer
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into… 
Jun 6 2017
cd67eaa5f42aAxel Kohlmeyer
update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files 
Jun 6 2017
18dee3f78ed2Stefan Paquay
Added Gaussian bump. Updated e-mail address. 
Jun 6 2017
13643e185c0bStefan Paquay
Merge branch 'USER-MANIFOLD-gaussian-bump' 
Jun 6 2017
efe60bf991c6Stan Moore
Fixing more CUDA runtime issues 
Jun 6 2017
36cbe439780dStan Moore
Fixing some CUDA runtime issues in npair_ssa_kokkos 
Jun 6 2017
06c8e95774ccEmile Maras
corrected the fix_neb documentation 
Jun 6 2017
d437650c776fAxel Kohlmeyer
make certain Domain::box_change is initialized before use 
Jun 6 2017
46c5cbae8f3aAxel Kohlmeyer
update rigid fix documentation for added `reinit` keyword 
Jun 6 2017
deff6c666eafAxel Kohlmeyer
add flag "reinit" with args "yes" / "no" to fixes rigid & rigid/small 
Jun 5 2017
3a018363254aAxel Kohlmeyer
simplify code for rigid body overlap checks 
Jun 5 2017
0034d2db35b1Axel Kohlmeyer
apply the rigid body checks to some more example codes 
Jun 5 2017
ed50bd225494Stan Moore
Removing unnecessary fences 
Jun 5 2017
90ca0852c798Axel Kohlmeyer
use "body" list via Fix::extract() to correctly identify atoms in bodies 
Jun 5 2017
968de8548c1aAxel Kohlmeyer
apply test for overlap with rigid bodies to set and velocity command 
Jun 5 2017
95d6f05a764eAxel Kohlmeyer
add 3 APIs to Modify for checking if atoms overlap with any rigid fixes 
Jun 5 2017
ff58ccac2870Axel Kohlmeyer
add clarification to impact of special bonds to manybody potentials 
Jun 5 2017
e03cc994673eEmile Maras
made the command options more lammps standard style 
Jun 2 2017
f59ee5bd62c7Axel Kohlmeyer
enable support for dynamic groups in fix planeforce and fix lineforce 
Jun 2 2017
af5f19604cceAxel Kohlmeyer
remove no longer correct sentence from set command docs 
Jun 1 2017
302599640791Axel Kohlmeyer
Merge branch 'master' into add-user-reaxc-omp 
May 31 2017
d2b65590392eStan Moore
Fixing issue in fix_qeq_reax 
May 31 2017
3c0cef992730Axel Kohlmeyer
Merge branch 'fix_domain_pointer' of https://github.com/andeplane/lammps into… 
May 31 2017
937cf0b996e5Markus Hoehnerbach
Bugfix: Kronecker term ignored in spline forces. 
May 31 2017
f57f1efdff0cAnders Hafreager
Setting lattice to NULL before creating 
May 31 2017
2b3c124e61d7Axel Kohlmeyer
add example input for compute cnp/atom 
May 31 2017
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