Homec4science
Diffusion lammps (runner) Graph

Graph
runner

History Graph

CommitAuthorDetailsCommitted
823cc16bdf78Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 22 2015
066e7598c9b6athomps
Fixed problem with box flips under NVT 
Oct 22 2015
d75b4730d9b6sjplimp
'' 
Oct 22 2015
7a68ceb57a2dsjplimp
'' 
Oct 22 2015
e512ca27a7e6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14158 f3b2605a-c512-4ea7… 
Oct 22 2015
46e7b6417603sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14157 f3b2605a-c512-4ea7… 
Oct 22 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
069e25a84b57sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14153 f3b2605a-c512-4ea7… 
Oct 21 2015
a2604e221e48sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14152 f3b2605a-c512-4ea7… 
Oct 21 2015
5775cf2f9355sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14151 f3b2605a-c512-4ea7… 
Oct 21 2015
636a6903dbbcsjplimp
'' 
Oct 21 2015
219997462e60sjplimp
'' 
Oct 21 2015
50733f2482aesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14148 f3b2605a-c512-4ea7… 
Oct 21 2015
3830813864c4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14147 f3b2605a-c512-4ea7… 
Oct 21 2015
869b8f9d3ac6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14145 f3b2605a-c512-4ea7… 
Oct 21 2015
87ae4919a958sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14144 f3b2605a-c512-4ea7… 
Oct 21 2015
1953fd7feea0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14143 f3b2605a-c512-4ea7… 
Oct 21 2015
7163eaf6005fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14142 f3b2605a-c512-4ea7… 
Oct 21 2015
bc33be3ede3fsjplimp
'' 
Oct 21 2015
1a488ad50aaasjplimp
'' 
Oct 21 2015
8a10c55a3b2csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7… 
Oct 21 2015
abe4c06219b8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14138 f3b2605a-c512-4ea7… 
Oct 21 2015
cb6baee0b1e3sjplimp
'' 
Oct 21 2015
a5abe2a3301esjplimp
'' 
Oct 21 2015
b036260091bdsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14135 f3b2605a-c512-4ea7… 
Oct 21 2015
d145ae099ed8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14134 f3b2605a-c512-4ea7… 
Oct 21 2015
45e18fe12868sjplimp
'' 
Oct 21 2015
2ea1457e5c5bsjplimp
'' 
Oct 21 2015
cd078405e003sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14131 f3b2605a-c512-4ea7… 
Oct 21 2015
c4af165bbaeesjplimp
'' 
Oct 21 2015
ef82677cb25csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14129 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
ddfb996d8e3fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14127 f3b2605a-c512-4ea7… 
Oct 21 2015
b2c2e38ba396sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14126 f3b2605a-c512-4ea7… 
Oct 21 2015
4006a3302abdAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 21 2015
bf26b12668a4athomps
Added vashishta to USER-OMP from Axel 
Oct 21 2015
0f314107f14cAxel Kohlmeyer
track return status of various shell commands and print suitable warnings 
Oct 21 2015
ccbe91d2e357Axel Kohlmeyer
remove REAX package from build system 
Oct 20 2015
f8f7554fd567Axel Kohlmeyer
add documentation for vashishta/omp pair style 
Oct 20 2015
c6e41c4a32c5Axel Kohlmeyer
remove REAX package and references to it in the documentation 
Oct 20 2015
8a0500fb1caaAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 20 2015
126319d37477Axel Kohlmeyer
fix typo in previous commit 
Oct 19 2015
dd4ee4aec732Axel Kohlmeyer
make certain that all per-dump data is consistently initialized when the dump… 
Oct 19 2015
a38f111b9c93athomps
Added Vashishta potential 
Oct 19 2015
45a91eaded08athomps
Added Xiong's name and cleaned up code 
Oct 19 2015
7b16c435b6c2athomps
Made molecule ID for molecule group to minus 1 
Oct 19 2015
b6d526e4f622Axel Kohlmeyer
flag read-only string as const 
Oct 19 2015
2dc07ae62e5fAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 17 2015
f19a7fa99ca5Axel Kohlmeyer
update RPM build instructions and spec file for Fedora 23 
Oct 16 2015
9025f65fad7dathomps
Fixed MINe type 
Oct 16 2015
864a51e82f89Axel Kohlmeyer
remove API name clash 
Oct 16 2015
e6408ea5db25Axel Kohlmeyer
fix typo 
Oct 16 2015
c42cb94caca1Axel Kohlmeyer
delete unused class members 
Oct 16 2015
2987e6531b6fAxel Kohlmeyer
correct small oversight in last commit 
Oct 16 2015
5859d53c55feAxel Kohlmeyer
map pointer in manybody styles should be initialized to zero 
Oct 16 2015
a5c53c967f17Axel Kohlmeyer
add test for vashishta potential 
Oct 16 2015
719d04945290Axel Kohlmeyer
add OpenMP version of newly added vashishta potential 
Oct 16 2015
47c291386261Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 16 2015
ce6210557023athomps
Require type argument be zero when mol keyword used 
Oct 15 2015
2675f362e17dathomps
Added acknowledgement for Xiong 
Oct 15 2015
b58667ce16bbAxel Kohlmeyer
add test for shake with one angle and two different bond lengths to constrain 
Oct 15 2015
685057a5b0a6Axel Kohlmeyer
remove dead code 
Oct 15 2015
1b23f0ccbab0Axel Kohlmeyer
hide utility function by making it static 
Oct 15 2015
1be945d294cdAxel Kohlmeyer
some more tweaks and corrections for r-RESPA compute_outer() methods 
Oct 15 2015
834731ddb4f4athomps
Propoaged SW cutoff fix into similar code elsewhere 
Oct 15 2015
6d2e43cb8016Axel Kohlmeyer
propagate aidan's bugfix to pair sw to other sw based styles. 
Oct 15 2015
99e3bbbb5031Axel Kohlmeyer
remove dead code 
Oct 15 2015
c7170a4296b4athomps
Added Vashishta potential 
Oct 15 2015
edf114fd2583athomps
Changed DATA to DATE in headers 
Oct 15 2015
fa60ce212390Axel Kohlmeyer
fix logic errors in r-RESPA compute-outer methods 
Oct 15 2015
1cc29e537a72Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 15 2015
f3045e4086c2Axel Kohlmeyer
plug memory leak. 
Oct 15 2015
aa6624c029fdathomps
Protected against numerical overflow at cutoff 
Oct 15 2015
d4870cd69f7csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14114 f3b2605a-c512-4ea7… 
Oct 15 2015
5f1eddedcf1csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14113 f3b2605a-c512-4ea7… 
Oct 15 2015
373c7faf5d0aAxel Kohlmeyer
add API to run fixes before the reverse communication following the force… 
Oct 14 2015
b99d03e02377Axel Kohlmeyer
correct embarrassing bug in fix shake, where the law of cosines was not applied… 
Oct 14 2015
f0236366340fAxel Kohlmeyer
big dead code removal effort in USER-REAXC 
Oct 14 2015
f4ecd05c8f98Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 14 2015
e423579d40f8Axel Kohlmeyer
detect and handle if number of threads has been changed 
Oct 14 2015
8dc20218b08dAxel Kohlmeyer
adjust code in switch statement for enabling colvars similar to what is done… 
Oct 14 2015
b437d74c75c0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14112 f3b2605a-c512-4ea7… 
Oct 13 2015
974e07076b31Axel Kohlmeyer
incorporate bugfix to compute msd/chunk from tim sirk 
Oct 13 2015
01bc89804f49Axel Kohlmeyer
make output format compatible with 64-bit atom tags 
Oct 13 2015
cba8f3103c48Axel Kohlmeyer
delete unused variable 
Oct 13 2015
8cdb890b10c6Axel Kohlmeyer
add argument checking and handle timerstep counters with 64-bit integers… 
Oct 13 2015
d357a2f44a00athomps
added tfac_insert keyword 
Oct 13 2015
537e951c6d8dathomps
added tfac_insert keyword and changed molecule insertion velocities PRNG 
Oct 13 2015
39e8123a02d8athomps
added tfac_insert keyword 
Oct 13 2015
d7fc1a3ff8acAxel Kohlmeyer
correct logic error in skipping library/couple build for shlib target 
Oct 13 2015
c29f3ffa96a6Axel Kohlmeyer
migrate tests for shared library and python wrapper to a separate target to… 
Oct 12 2015
74f8baeb783dAxel Kohlmeyer
make handling of "varflag" consistent. 
Oct 12 2015
9b3877270cb6Axel Kohlmeyer
avoid potential NULL pointer dereference 
Oct 12 2015
a99b6d398f60Axel Kohlmeyer
plug memory leaks 
Oct 12 2015
f2e326ff6f7cAxel Kohlmeyer
handle triclinic cell with deformation correctly. inferred from USER-SMD 
Oct 12 2015
47dff86b8412Axel Kohlmeyer
remove dead code 
Oct 12 2015
52d245a964a9Axel Kohlmeyer
update colvars library to version from 2015-09-29 
Oct 12 2015
1c907e112d79Axel Kohlmeyer
handle missing case of potential file handle leak 
Oct 12 2015
91554f3515c5Axel Kohlmeyer
add documentation for wall time limits for run and minimize 
Oct 9 2015
1
2
Next
c4science · Help