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Diffusion lammps (lammps-icms) Graph

lammps/src
lammps-icms

History Graph

CommitAuthorDetailsCommitted
e405f015f93bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14877 f3b2605a-c512-4ea7… 
Apr 26 2016
4314ef01f60bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14876 f3b2605a-c512-4ea7… 
Apr 26 2016
a7ce7207f916sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14874 f3b2605a-c512-4ea7… 
Apr 26 2016
e6ba3ccd3333stamoor
Fixing Kokkos compile errors 
Apr 26 2016
8092a1adc1a7Axel Kohlmeyer
correct logic for detecting illegal x/y/z-flag arguments for compute… 
Apr 26 2016
94106ade6f74Axel Kohlmeyer
properly account for global translation DOFs 
Apr 26 2016
25bdc7b59505Axel Kohlmeyer
adjust morse/soft to existing code, update docs. still incomplete. 
Apr 25 2016
1c55eb456989Axel Kohlmeyer
add support for dynamic groups; skip step if group mass is zero. 
Apr 25 2016
30e8ae9e1ba8Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 23 2016
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
baf8ad52e560sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14869 f3b2605a-c512-4ea7… 
Apr 22 2016
08271a02000fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14868 f3b2605a-c512-4ea7… 
Apr 22 2016
912ee9621af4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14862 f3b2605a-c512-4ea7… 
Apr 22 2016
f2a4058415ccsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14861 f3b2605a-c512-4ea7… 
Apr 22 2016
f70a764d5cebsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14860 f3b2605a-c512-4ea7… 
Apr 22 2016
a4af037d1de0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14859 f3b2605a-c512-4ea7… 
Apr 22 2016
6b0a181facb8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14858 f3b2605a-c512-4ea7… 
Apr 22 2016
ec9977f78821Axel Kohlmeyer
apply bugfix for neighbor list flag to package omp 
Apr 22 2016
5a06ec954c0cAxel Kohlmeyer
whitespace cleanup 
Apr 22 2016
5745142ecc1cAxel Kohlmeyer
angles are internally stored in radians. add conversion to and from it. 
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
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
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
891263b86813Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 19 2016
17fd6b2345a6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14843 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
6e216b344dcfAxel 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
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
7a0c8f23d9bbsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14837 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
eb8fdc4ab680sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 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
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
f7c3c74bbccaAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 14 2016
e564fc4de3bfstamoor
Fixing Kokkos default values 
Apr 13 2016
b984e055bfcbAxel Kohlmeyer
add dipole/chunk command following the implementation of measure dipole in VMD 
Apr 12 2016
03f0298a1300Axel Kohlmeyer
include hidden "noinit" flag for write_restart 
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
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
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
13c554900998sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14809 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
83c805402124Axel Kohlmeyer
fix segfault when using per chunk computes on systems without local atoms 
Apr 7 2016
449dad90b341Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 7 2016
65f40aa34d14stamoor
Kokkos enhancements 
Apr 7 2016
4eb5e0825e2eAxel Kohlmeyer
correct include files to not include unneeded or non-existing files 
Apr 5 2016
8f714cced23cAxel Kohlmeyer
Merge branch 'fix-manifold-factory' of https://github.com/Pakketeretet2/lammps… 
Apr 5 2016
3bbf2592a472Stefan Paquay
Added documentation for spine_two 
Apr 5 2016
63d4ddb9f8e3Stefan Paquay
added manifold_spine_two to manifold_factory 
Apr 5 2016
91c712ec451aAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Apr 5 2016
5a3f2e93a050Axel Kohlmeyer
Merge branch 'merge-pull-46' into lammps-icms 
Apr 5 2016
48f9dd832cceAxel Kohlmeyer
add contibutor attribution to .cpp file for morse/soft 
Apr 5 2016
e138d23016eeAxel Kohlmeyer
remove unused variables 
Apr 5 2016
9137610a4fd7Axel Kohlmeyer
some cleanup and added credits to README for USER-FEP contribution 
Apr 5 2016
a6df142b8e9bAxel Kohlmeyer
Merge branch 'add-morse-soft' of https://github.com/Pakketeretet2/lammps into… 
Apr 5 2016
83796feb888estamoor
Fixing bug in fix efield 
Apr 5 2016
6ad21affd539Stefan Paquay
forgot modification of Install-script. 
Apr 4 2016
4976543b1955Stefan Paquay
Added softcore pair_morse 
Apr 4 2016
21baa459b9bdAxel Kohlmeyer
apply correct bugfix from aidan 
Apr 4 2016
5ebf01ec79caathomps
fixed bug in triclinic case 
Apr 4 2016
25992ae9f7c4athomps
fixed bug in triclinic case 
Apr 4 2016
cc10fa32c50cAxel Kohlmeyer
reintroduce steve p style whitespace around comments 
Apr 4 2016
9a4b91992bc5Axel Kohlmeyer
Merge branch 'master' of https://github.com/stephanmg/lammps into merge-pull-45 
Apr 4 2016
c3da5dc396faAxel Kohlmeyer
whitespace cleanup 
Apr 4 2016
63612f33acd1stephanmg
Formatting. 
Apr 4 2016
f0234946229cstephanmg
Check for errors (flag is set) in lammps_gather_atoms and lammps_scatter_atoms… 
Apr 4 2016
a926707df5c7Axel Kohlmeyer
Merge branch 'add-manifold-spine-two' of https://github. 
Apr 4 2016
bf4c83ab7243Axel Kohlmeyer
guess based attempt to resolve problems with compute voronoi/atom for triclinic… 
Apr 4 2016
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