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Diffusion lammps (lammm-devel) Graph

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lammm-devel

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CommitAuthorDetailsCommitted
4482096c7b68Axel Kohlmeyer
implement a write_coeff command to complement the recent nocoeff hacks 
Apr 23 2016
5f0578f95a42Axel Kohlmeyer
update colvars to version of 2016-04-20 
Apr 23 2016
ec9977f78821Axel Kohlmeyer
apply bugfix for neighbor list flag to package omp 
Apr 22 2016
5a06ec954c0cAxel Kohlmeyer
whitespace cleanup 
Apr 22 2016
7b0a700ecefeAxel Kohlmeyer
add documentation for the various "nocoeff" flags. 
Apr 22 2016
5745142ecc1cAxel Kohlmeyer
angles are internally stored in radians. add conversion to and from it. 
Apr 22 2016
823bb13c2b06Axel Kohlmeyer
use nocoeff keyword for skipping force field info when reading data file 
Apr 22 2016
60129c7cd16fAxel Kohlmeyer
use the variable name coeffflag consistently for nocoeff flag 
Apr 22 2016
016a144c3c19Axel Kohlmeyer
add nocoeff flag to read_data which temporarily replaces the current styles… 
Apr 22 2016
122523c51d32Axel Kohlmeyer
rename "nocoeffs" flag to "nocoeff" to be consistent with write_data 
Apr 22 2016
c1ca20df49ebAxel Kohlmeyer
add test for new feature to read data files with force field data using zero… 
Apr 21 2016
460fd73a52d6Axel Kohlmeyer
add nocoeff flag to all zero styles to allow them to ignore coefficients, so… 
Apr 21 2016
df8af5e1d75bAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 21 2016
da6585d247c4Axel Kohlmeyer
fix equation for improper umbrella 
Apr 21 2016
2ce937a07090sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14857 f3b2605a-c512-4ea7… 
Apr 21 2016
95c1623665e7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14856 f3b2605a-c512-4ea7… 
Apr 21 2016
93bc5c8be6c8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14855 f3b2605a-c512-4ea7… 
Apr 21 2016
99209263b541sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14854 f3b2605a-c512-4ea7… 
Apr 21 2016
83cd2e5932efsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14853 f3b2605a-c512-4ea7… 
Apr 21 2016
778165ed4bd6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14852 f3b2605a-c512-4ea7… 
Apr 21 2016
6bab5880f529sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14851 f3b2605a-c512-4ea7… 
Apr 21 2016
cc11bb9de8ebsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14850 f3b2605a-c512-4ea7… 
Apr 20 2016
268d59866f0asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14849 f3b2605a-c512-4ea7… 
Apr 20 2016
b1ab6b98e61asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14848 f3b2605a-c512-4ea7… 
Apr 20 2016
35c5f9579926Axel Kohlmeyer
remove outdated makefiles 
Apr 20 2016
891263b86813Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 19 2016
d5d0a879e8a4athomps
Added Einstein version of Green-Kubo 
Apr 19 2016
00f3ccf3b017athomps
Added Einstein version of Green-Kubo 
Apr 19 2016
545a273abfacsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14844 f3b2605a-c512-4ea7… 
Apr 18 2016
17fd6b2345a6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14843 f3b2605a-c512-4ea7… 
Apr 18 2016
c6f7fb5968a0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14842 f3b2605a-c512-4ea7… 
Apr 18 2016
44ca843073d3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14841 f3b2605a-c512-4ea7… 
Apr 18 2016
b595eb9d0e59sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14840 f3b2605a-c512-4ea7… 
Apr 18 2016
1b78b3432339Axel Kohlmeyer
permission cleanup 
Apr 16 2016
6e216b344dcfAxel Kohlmeyer
whitespace cleanup 
Apr 16 2016
b3d9ea134437Axel Kohlmeyer
whitespace cleanup 
Apr 16 2016
9297032ed4e1Axel Kohlmeyer
use generic byte order preprocessor detection for fast math routines 
Apr 16 2016
fb4577b4e6e5Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 16 2016
bb34b998b403Axel Kohlmeyer
Merge branch 'merge-pull-49' into lammps-icms 
Apr 16 2016
dc0734b3f70eAxel Kohlmeyer
Merge branch 'coul-long-gpu-fixed' of https://github.com/ndtrung81/lammps into… 
Apr 16 2016
9c6c7b2d0cbandtrung
Fixed bugs in coul/long/gpu 
Apr 16 2016
30db73adb358sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14838 f3b2605a-c512-4ea7… 
Apr 15 2016
7a0c8f23d9bbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14837 f3b2605a-c512-4ea7… 
Apr 15 2016
f9468317dd47sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14836 f3b2605a-c512-4ea7… 
Apr 15 2016
e18f5a903bbasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14835 f3b2605a-c512-4ea7… 
Apr 15 2016
552da3c342d7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14834 f3b2605a-c512-4ea7… 
Apr 15 2016
a4e8eaaf4d60sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14833 f3b2605a-c512-4ea7… 
Apr 15 2016
e6ca2d5e0870sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14832 f3b2605a-c512-4ea7… 
Apr 15 2016
eb8fdc4ab680sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7… 
Apr 15 2016
f50b03fcaba7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14830 f3b2605a-c512-4ea7… 
Apr 15 2016
212a95528583sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14829 f3b2605a-c512-4ea7… 
Apr 15 2016
32509da72196sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14828 f3b2605a-c512-4ea7… 
Apr 15 2016
d24c22860829Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 15 2016
f81130561eb4Axel Kohlmeyer
make certain that "nevery" flags have sane values 
Apr 15 2016
ee0630afea58Axel Kohlmeyer
update colvars library with bugfixes/updates from giacomo and jerome 
Apr 15 2016
b2b94ec64511Axel Kohlmeyer
add storage for global pRNG settings 
Apr 14 2016
1da78251350cAxel Kohlmeyer
friend is no longer needed 
Apr 14 2016
3e4ce842ff0astamoor
Adding set method in pair for Kokkos 
Apr 14 2016
ef7e119c86fbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14824 f3b2605a-c512-4ea7… 
Apr 14 2016
2eba74a4ae11Axel Kohlmeyer
update AIREBO potential file 
Apr 14 2016
85878e010448Axel Kohlmeyer
update eim potential file 
Apr 14 2016
f7c3c74bbccaAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 14 2016
4aad3cbfb810Axel Kohlmeyer
improve formatting fixup in pair_coeff docs 
Apr 14 2016
c46d973c2bc9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14823 f3b2605a-c512-4ea7… 
Apr 14 2016
92fa12cc3256sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14822 f3b2605a-c512-4ea7… 
Apr 14 2016
e564fc4de3bfstamoor
Fixing Kokkos default values 
Apr 13 2016
2a8c1add904aAxel Kohlmeyer
disable building delta rpms 
Apr 13 2016
f3878d15383bAxel Kohlmeyer
better formatting for environment export examples 
Apr 13 2016
e1c3b1b5de19Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 13 2016
2451a8db159cAxel Kohlmeyer
documentation overhaul: correct command names and links. 
Apr 12 2016
fd37029fb79aAxel Kohlmeyer
synchronize overlooked changes with upstream 
Apr 12 2016
b984e055bfcbAxel Kohlmeyer
add dipole/chunk command following the implementation of measure dipole in VMD 
Apr 12 2016
cf26690feb5cathomps
Corrected formula for case lx != ly 
Apr 12 2016
03f0298a1300Axel Kohlmeyer
include hidden "noinit" flag for write_restart 
Apr 12 2016
207d2654694bAxel Kohlmeyer
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… 
Apr 12 2016
3bf167d05181Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 12 2016
20f13bf13ddfathomps
Added a script to calculate elastic compliance tensor 
Apr 12 2016
3476356bdca4Axel Kohlmeyer
correctly handle the case of nmaxint being initialized to -1 
Apr 11 2016
aaea1726ebd5Axel Kohlmeyer
avoid segfault due to using a class after it was deleted 
Apr 11 2016
c4b580f8632dAxel Kohlmeyer
fix typo 
Apr 11 2016
fab6f20c36caAxel Kohlmeyer
give info whether coulomb tables or analytical erfc() is used 
Apr 8 2016
e2f132180325Axel Kohlmeyer
provide info about hybrid sub-styles 
Apr 8 2016
c2b65e40f643Axel Kohlmeyer
rename exp2_fast() to exp2_x86(), since it is meant for x86 mostly 
Apr 8 2016
48e13f8684b8Axel Kohlmeyer
use higher precision constant in computing ewald tables. 
Apr 8 2016
0038fc1d977fAxel Kohlmeyer
refactoring and extending special math functions for faster accurate erfc() in… 
Apr 8 2016
266c2476556cAxel Kohlmeyer
minor cleanups for colvars. update to version 2016-04-08. 
Apr 8 2016
5a26b927bcffAxel Kohlmeyer
import colvars code with multi-thread support 
Apr 8 2016
247e55937a78Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 8 2016
e9085c47c15csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14817 f3b2605a-c512-4ea7… 
Apr 8 2016
dd562698ef4dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14816 f3b2605a-c512-4ea7… 
Apr 8 2016
9aa7608bd0d7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14814 f3b2605a-c512-4ea7… 
Apr 8 2016
9c1857fa6297sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14813 f3b2605a-c512-4ea7… 
Apr 8 2016
6a1e85d32ae0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14812 f3b2605a-c512-4ea7… 
Apr 7 2016
5dceda8b15a0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14811 f3b2605a-c512-4ea7… 
Apr 7 2016
d8a711e50ea1sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14810 f3b2605a-c512-4ea7… 
Apr 7 2016
13c554900998sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14809 f3b2605a-c512-4ea7… 
Apr 7 2016
008896a77d6csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14808 f3b2605a-c512-4ea7… 
Apr 7 2016
67a4004f2353sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14807 f3b2605a-c512-4ea7… 
Apr 7 2016
1e180da83007sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14806 f3b2605a-c512-4ea7… 
Apr 7 2016
8e36364f5ceasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14805 f3b2605a-c512-4ea7… 
Apr 7 2016
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