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Diffusion lammps (lammps-icms) Graph

lammps/src
lammps-icms

History Graph

CommitAuthorDetailsCommitted
35f3842afe9aAxel Kohlmeyer
fix a bunch of minor issues and a (big) memory leak detected by coverity scan 
Jun 10 2016
d2ca16217aabAxel Kohlmeyer
remove pointless casts of constants to double 
Jun 10 2016
58324d1e8375Axel Kohlmeyer
remove no longer needed class member 
Jun 10 2016
5cf47b16bcf2Axel Kohlmeyer
use a more portable way to determine the host/node name 
Jun 10 2016
3ea4562a598aStefan Paquay
removed ramp again. 
Jun 10 2016
ee08bed36506Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jun 10 2016
b7471edf37c6Axel Kohlmeyer
prototype implementation, that will allow to select the respa level where fixes… 
Jun 10 2016
d853ac5fd85fStefan Paquay
Updated pair_morse_soft to have a smoother ramp for lf < l < 1. 
Jun 10 2016
cce37f71ffbdTim Mattox
Performance enhancements for USER-DPD 1) For an ideal fluid benchmark: ~15%… 
Jun 10 2016
95b5b4de6a4bAxel Kohlmeyer
add emacs c++ mode markers 
Jun 10 2016
e8bd43b31ffbAxel Kohlmeyer
whitespace cleanup for USER-DPD. remove trailing whitespace and replace tabs… 
Jun 10 2016
b95febfff912Tim Mattox
Expand a comment about using prefiltered ghost bins in half_bin_newton_ssa() 
Jun 9 2016
15a7a95137beTim Mattox
Protect SSA binning with binatomflag which is only false in build_one() 
Jun 9 2016
98cf79e61ebbTim Mattox
Remove unneeded and unused FixShardlow::setup_pre_force() 
Jun 9 2016
84de575cc7eaathomps
fixed case where no axial components are active 
Jun 9 2016
c680971b4c77Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jun 9 2016
339236944452Axel Kohlmeyer
some more dead code removed 
Jun 9 2016
50ac419d3f60sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15159 f3b2605a-c512-4ea7… 
Jun 9 2016
d06c930f568aAxel Kohlmeyer
Merge branch 'move_ssaAIR_calc' of https://github.com/timattox/lammps into… 
Jun 8 2016
8f6d424e0790Axel Kohlmeyer
do the init()/init_style() for impropers just like with other bonded styles 
Jun 8 2016
636b27f94663Axel Kohlmeyer
add init method to all init() methods of hybrid improper sub-styles 
Jun 8 2016
1d40b13e8ce1Tim Mattox
Move when and where the SSA AIR number is calulated and stored. Allows the… 
Jun 8 2016
248d35f9e8fdTim Mattox
Correct some memory accounting for Shardlow Splitting Algorithm (SSA) 
Jun 8 2016
f8be6432c9d3Tim Mattox
Remove "if" inside goes-at-least-once loop in RanMars/RanPark::gaussian() Most… 
Jun 8 2016
253f93a57919stamoor
Adding kokkos half list with ghosts 
Jun 8 2016
84f65fe441adsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15157 f3b2605a-c512-4ea7… 
Jun 8 2016
fdab2d6cb04dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15156 f3b2605a-c512-4ea7… 
Jun 8 2016
ffc7fbcbd456Axel Kohlmeyer
more dead code and some whitespace cleanup 
Jun 8 2016
01e94eca9085Axel Kohlmeyer
remove dead code 
Jun 8 2016
539e7f2030d9Axel Kohlmeyer
correct fix ehex to be compatible with -DLAMMPS_BIGBIG 
Jun 8 2016
4c611fb1d0cbAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jun 8 2016
d84b73a6b036sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15153 f3b2605a-c512-4ea7… 
Jun 7 2016
3497d6382cd2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15151 f3b2605a-c512-4ea7… 
Jun 7 2016
0288bdba408dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15147 f3b2605a-c512-4ea7… 
Jun 7 2016
2f225bbc3a6bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15146 f3b2605a-c512-4ea7… 
Jun 7 2016
c8c29cb08459sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15134 f3b2605a-c512-4ea7… 
Jun 7 2016
9fbe66667723sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15119 f3b2605a-c512-4ea7… 
Jun 7 2016
2927a9aee1f3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15118 f3b2605a-c512-4ea7… 
Jun 7 2016
78c5aafccf4fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15116 f3b2605a-c512-4ea7… 
Jun 7 2016
930e2aa033eesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15115 f3b2605a-c512-4ea7… 
Jun 7 2016
0da319c57007Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jun 7 2016
8a90e44c0965Axel Kohlmeyer
fix typo (missing ;). 
Jun 7 2016
c3cc03e12ffcAxel Kohlmeyer
fix issue in balance command where file output has to come over subbox update 
Jun 7 2016
c2cca5dd622fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15112 f3b2605a-c512-4ea7… 
Jun 7 2016
921133d65d0bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15110 f3b2605a-c512-4ea7… 
Jun 7 2016
0f3e4182e869sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7… 
Jun 7 2016
2d2a54c8d257Axel Kohlmeyer
fix uninitialized variable bug in fix spring spotted by coverity 
Jun 6 2016
252eb5ba3424Axel Kohlmeyer
avoid communication on NULL pointers in setups without data 
Jun 5 2016
184dd6c258eaAxel Kohlmeyer
clean up illegal "upcasting" for non-KOKKOS runs 
Jun 5 2016
1d2b1e8df81bAxel Kohlmeyer
handle creating a Lattice instance before Force is initialized 
Jun 5 2016
55b5c0f272fcAxel Kohlmeyer
avoid division by zero when setting up parameters for vashishta pair style 
Jun 5 2016
f5f45e5ee03cAxel Kohlmeyer
plug some memory leaks in USER-TALLY computes that hold per-atom data 
Jun 5 2016
547b1c868f54Axel Kohlmeyer
add missing variable declaration 
Jun 4 2016
2992c46bdf10Axel Kohlmeyer
make fix sprint/rg compatible with per atom masses. 
Jun 4 2016
f49064ea5835Axel Kohlmeyer
add support for dynamic groups to a few more fixes 
Jun 4 2016
d89388fd5ea4Axel Kohlmeyer
make files safe against division by zero when computing center of mass for a… 
Jun 4 2016
732f2113ed93Axel Kohlmeyer
Correct off-by-one indexing errors and incorrect biasing functions in compute… 
Jun 4 2016
d6bbf15efd91Axel Kohlmeyer
use fputs() instead of fprintf() to get past "hardened" gcc settings on fedora… 
Jun 3 2016
a9b7c62a0602Axel Kohlmeyer
bugfix for fix_modify temp issue in fix_rigid_nh.cpp and fix_rigid_nh_small.cpp… 
Jun 3 2016
bb45a5e492casjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15105 f3b2605a-c512-4ea7… 
Jun 2 2016
195c521b8a8csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15104 f3b2605a-c512-4ea7… 
Jun 2 2016
15068b635478sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7… 
Jun 2 2016
2a21b1ab5629sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15098 f3b2605a-c512-4ea7… 
Jun 2 2016
99219de9a94bAxel Kohlmeyer
add a fix deprecated style to be used for all future deprecated fixes 
Jun 2 2016
5080e16e9593Axel Kohlmeyer
update master makefile and purge list for removed packages and package files 
Jun 1 2016
99e78f750c29Axel Kohlmeyer
restore changes that were wiped out with the last merge 
Jun 1 2016
7b8a96ee8cefAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jun 1 2016
7f4d0cf11af4Axel Kohlmeyer
undo LAMMPS-ICMS customizations for USER-CUDA in anticipation of its upstream… 
Jun 1 2016
48012d2b19e6Axel Kohlmeyer
update .gitignore files 
Jun 1 2016
91820479058fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15091 f3b2605a-c512-4ea7… 
May 31 2016
0a56b26fe10asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15090 f3b2605a-c512-4ea7… 
May 31 2016
414c1b011ff2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15089 f3b2605a-c512-4ea7… 
May 31 2016
3c11e66b5a97sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15086 f3b2605a-c512-4ea7… 
May 31 2016
876b033ea862sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7… 
May 31 2016
7e7450948cc4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15082 f3b2605a-c512-4ea7… 
May 31 2016
04e401ae4ba7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15080 f3b2605a-c512-4ea7… 
May 31 2016
5b94aa3ae8e3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15079 f3b2605a-c512-4ea7… 
May 31 2016
cbc5b8bdae1dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15076 f3b2605a-c512-4ea7… 
May 31 2016
9d3d6193f39asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15071 f3b2605a-c512-4ea7… 
May 31 2016
0a01592d0aa3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15070 f3b2605a-c512-4ea7… 
May 31 2016
c6630c6f1b2fAxel Kohlmeyer
Merge branch 'merge-pull-66' into lammps-icms 
May 28 2016
fab73a9d520eAxel Kohlmeyer
Merge branch 'morse-soft-cleanup' of https://github.com/Pakketeretet2/lammps… 
May 28 2016
67c39b13c600Axel Kohlmeyer
Merge branch 'fix-manifold-cite' of https://github.com/Pakketeretet2/lammps… 
May 28 2016
c0d4385a6175Stefan Paquay
Resolved merge conflict with upstream. 
May 28 2016
1cb1f88049e5Stefan Paquay
Made check for narg consistent with reduced number of args. 
May 28 2016
56e67fac70daStefan Paquay
Removed obsolete variable from pair_morse_soft. 
May 28 2016
fa9c3305a6d7Stefan Paquay
Fixed error in fix_nvt_manifold_rattle.cpp 
May 28 2016
5d6cf32dfe32Axel Kohlmeyer
enable write_data support for umbrella improper style 
May 28 2016
9b01e356add3Stefan Paquay
Updated citation for USER-MANIFOLD 
May 27 2016
71c36003b934athomps
Added Axel's improvement 
May 26 2016
8cedc0981394Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
May 26 2016
4c5763fa8551Axel Kohlmeyer
enforce initialization of dynamic member variable and move check for dynamic… 
May 26 2016
edbb8bc31d8eathomps
Fixed uninitialized variables 
May 25 2016
edb8cfcb6a85Axel Kohlmeyer
improve check for fix rigid in fix gcmc to flag incompatibility 
May 25 2016
eecee57de649Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
May 25 2016
e78d24a92f4eAxel Kohlmeyer
compute voronoi/atom requires atom ids. use atom->map_tag_max instead of nall… 
May 25 2016
1c19abfa3e6aAxel Kohlmeyer
record the largest available tag for voronoi occupancy so that later added… 
May 25 2016
97b8a30b72c8athomps
Blocked fix rigid 
May 25 2016
bbdd574e6db2athomps
Removed some memory leaks is SSA neighbor list 
May 25 2016
01a17e803a6eAxel Kohlmeyer
flag compute msd as incompatible with dynamic groups 
May 24 2016
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