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Diffusion lammps (lammm-devel) Graph

lammps/src/MC
lammm-devel

History Graph

CommitAuthorDetailsCommitted
b5e9e90bb66dAxel Kohlmeyer
white space cleanup 
Jul 10 2017
92395e9bb412Axel Kohlmeyer
disallow MC moves with fix rigid and fix shake active. update examples and add… 
Jul 10 2017
ffa906de6ff6Axel Kohlmeyer
add C++ format identifiers to .h files 
Jun 20 2017
0be2cd3d432dAxel Kohlmeyer
fix bug reported on lammps-users, when not using the first molecule template 
May 31 2017
f4f975edd608sjplimp/GitHub
Merge pull request #495 from akohlmey/doc-fixes 
May 30 2017
cff4e4a83744sjplimp/GitHub
Merge pull request #468 from andeplane/gcmc_fix_nlocal 
May 30 2017
32db4660bd37sjplimp/GitHub
Merge pull request #460 from andeplane/gcmc_fix 
May 30 2017
4780d72809c0Axel Kohlmeyer
use '&&' and '||' instead of 'and' and 'or' operators for consistency 
May 22 2017
51fc386e7224Axel Kohlmeyer
correct the inner loop range for resetting cutoffs when redefining a pair style 
May 16 2017
914848433a9eAnders Hafreager
Using correct value for atom->nlocal 
May 1 2017
67fced37c826Anders Hafreager
Setting molecule COM to 0 after moving atoms 
Apr 26 2017
2f32fb7f8bdaSteve Plimpton
patch 13Apr17 
Apr 13 2017
49dd9449b875Steve Plimpton
fix gcmc updates from Aidan, trimming of output for replica commands 
Apr 11 2017
1d8f0c762d2cAxel Kohlmeyer
Merge branch 'master' into fixes-for-stable 
Mar 28 2017
111d350a223fSteve Plimpton
fix gcmc units change for chemical potential 
Mar 28 2017
c041727e4fedAxel Kohlmeyer
remove dead code and reduce trivial compiler warnings (clang++) 
Mar 27 2017
44841f689127Steve Plimpton
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof 
Mar 23 2017
dcede304dff9Steve Plimpton
changes for next patch, 2d disc options for spheres, fix external upgrade, bug… 
Mar 21 2017
1cd4c48cccdbSteve Plimpton
new SNAP potential for W 
Feb 21 2017
9a299875dadeSteve Plimpton
simplified neighbor list copying to avoid possible same-timestep re-build issues 
Jan 20 2017
30dede867af9Anders Hafreager
Initialize pointers in MANYBODY and MC 
Nov 7 2016
35753b8f089eAxel Kohlmeyer
add error location propagation to force->bounds() and force->boundsbig() 
Oct 26 2016
2c8a7a318a4aSteve Plimpton
bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with… 
Oct 14 2016
9b2d5ff3e72dAxel Kohlmeyer
remove executable permissions on non-executables and non-scripts 
Sep 8 2016
48ba812f0adaAnders Hafreager/Axel Kohlmeyer
Fixed initialization of arrays in computes/fixes in MC package 
Aug 29 2016
f735a669ad01athomps
Fixed bug in qtype bugfix 
Jun 30 2016
0f3e4182e869sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7… 
Jun 7 2016
876b033ea862sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7… 
May 31 2016
71c36003b934athomps
Added Axel's improvement 
May 26 2016
97b8a30b72c8athomps
Blocked fix rigid 
May 25 2016
212f64d2f16fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15040 f3b2605a-c512-4ea7… 
May 12 2016
e18f5a903bbasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14835 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
b2e792d6ac80athomps
fixed problem with exclusion 
Feb 29 2016
737c083a4f3fathomps
Enabled triclinic cells 
Feb 26 2016
70aa37e4c852sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7… 
Feb 15 2016
9e20448834a5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7… 
Feb 8 2016
921bcfb12d17athomps
Allowed non-full_energy with triclinic 
Dec 12 2015
da1a3ac83af4athomps
Fixed error in onemols initialization when gcmc uses non-first molecule template 
Nov 12 2015
354e20f43157sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7… 
Oct 30 2015
4ce32a301c7dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14156 f3b2605a-c512-4ea7… 
Oct 21 2015
bc1cf9965e75sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14155 f3b2605a-c512-4ea7… 
Oct 21 2015
9a878cdd6718sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7… 
Oct 21 2015
7b16c435b6c2athomps
Made molecule ID for molecule group to minus 1 
Oct 19 2015
ce6210557023athomps
Require type argument be zero when mol keyword used 
Oct 15 2015
537e951c6d8dathomps
added tfac_insert keyword and changed molecule insertion velocities PRNG 
Oct 13 2015
448b9f66f0fasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14058 f3b2605a-c512-4ea7… 
Sep 24 2015
ed7559f32957athomps
Made insertion work correctly for triclinic 
Sep 12 2015
5cbf3cfba5f1athomps
Fixed triclinic bug in gcmc and qtype bug atom/swap 
Sep 12 2015
54210d7a9b2fathomps
Fixed triclinic bug in gcmc and qtype bug atom/swap 
Sep 11 2015
4b03a29c04e5athomps
Fixed molecule mass when gcmc offset applied 
Aug 10 2015
354ee97d351eathomps
Added fix gcmc check to init() 
Aug 2 2015
e52b320061bdathomps
Enabled Coulombic pair styles without energy_full 
Jul 8 2015
c368b5f9889dathomps
Added protection against using charges without full_energy 
Jul 8 2015
8749c91a3ce8athomps
Changed algorithm for generating rotation axis 
Jul 7 2015
f03b5a8036faathomps
Fixed problem with image flags in attempt_molecule_insertion_full() and cleaned… 
Jul 7 2015
d9be5d7d63d3athomps
Switched some inside() checks to inside_nonperiodic() checks 
May 18 2015
bff094784db4athomps
Added error message to list 
May 18 2015
26c09979f3b0athomps
Added inside box check for fix_gcmc moves 
May 16 2015
aef75ace77e7athomps
Added inside box check for fix_gcmc moves 
May 16 2015
d2f90c7e0c6dathomps
Added intra_energy keyword 
May 12 2015
720490cfa461athomps
Added group keywords to fix gcmc, fixed destructor 
May 12 2015
0c0441b870a0athomps
Added group keywords to fix gcmc 
May 8 2015
5779fc409753athomps
Added group keywords to fix gcmc 
May 8 2015
73a87e7923d4athomps
Added group keywords to fix gcmc 
May 8 2015
1f6a1f4ad4f1pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13298 f3b2605a-c512-4ea7… 
Mar 25 2015
f07750fa88aesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13291 f3b2605a-c512-4ea7… 
Mar 25 2015
1d7421d4122csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13284 f3b2605a-c512-4ea7… 
Mar 24 2015
ac0b1d1ac371sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13280 f3b2605a-c512-4ea7… 
Mar 24 2015
94d653c282cesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13277 f3b2605a-c512-4ea7… 
Mar 24 2015
a71d94841a89pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13276 f3b2605a-c512-4ea7… 
Mar 23 2015
ccda7e01096dpscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13275 f3b2605a-c512-4ea7… 
Mar 23 2015
472b4fd62b9apscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13168 f3b2605a-c512-4ea7… 
Feb 28 2015
392342bb02cbpscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13136 f3b2605a-c512-4ea7… 
Feb 20 2015
00834f6d844csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13127 f3b2605a-c512-4ea7… 
Feb 19 2015
4682db87f2ccpscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13097 f3b2605a-c512-4ea7… 
Feb 13 2015
c2711f2595f1pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13090 f3b2605a-c512-4ea7… 
Feb 11 2015
ca01c0bd977epscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13089 f3b2605a-c512-4ea7… 
Feb 10 2015
fd89b16663e0pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13076 f3b2605a-c512-4ea7… 
Feb 6 2015
bd600792ac56sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13046 f3b2605a-c512-4ea7… 
Feb 4 2015
232f1b388041pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13024 f3b2605a-c512-4ea7… 
Feb 3 2015
ba373d0df9e4pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13023 f3b2605a-c512-4ea7… 
Feb 3 2015
4677f0813bd0pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13022 f3b2605a-c512-4ea7… 
Feb 3 2015
52bdcffbd274pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13021 f3b2605a-c512-4ea7… 
Feb 2 2015
18b5c363c255pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13007 f3b2605a-c512-4ea7… 
Jan 30 2015
1ce6e5b36180pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13006 f3b2605a-c512-4ea7… 
Jan 30 2015
a18137eb74acpscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13004 f3b2605a-c512-4ea7… 
Jan 29 2015
e69b000a3a4epscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13003 f3b2605a-c512-4ea7… 
Jan 29 2015
e7a157c4002fpscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13002 f3b2605a-c512-4ea7… 
Jan 29 2015
aaf6ffd41ecbpscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13001 f3b2605a-c512-4ea7… 
Jan 29 2015
53b2a08d9c28pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13000 f3b2605a-c512-4ea7… 
Jan 29 2015
86daf16069dcsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12996 f3b2605a-c512-4ea7… 
Jan 28 2015
c35fbfe2bfb9pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12992 f3b2605a-c512-4ea7… 
Jan 27 2015
ff71181ae2c3pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12987 f3b2605a-c512-4ea7… 
Jan 23 2015
05a0275791d3pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12986 f3b2605a-c512-4ea7… 
Jan 23 2015
4a975dd8cf07sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12957 f3b2605a-c512-4ea7… 
Jan 20 2015
72ac6ea85400sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12956 f3b2605a-c512-4ea7… 
Jan 20 2015
c91903505083pscrozi
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12948 f3b2605a-c512-4ea7… 
Jan 19 2015
8e4b5a135c7csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12870 f3b2605a-c512-4ea7… 
Jan 5 2015
1b31895cee10sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12861 f3b2605a-c512-4ea7… 
Jan 5 2015
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