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Diffusion lammps (runner) Graph

lammps/src
runner

History Graph

CommitAuthorDetailsCommitted
0a5c4863e14fAxel Kohlmeyer
adjust labels and settings in custom makefiles 
Oct 13 2014
903bdf3f7f24Axel Kohlmeyer
move custom makefiles to the designated directory MAKE/MINE 
Oct 13 2014
3e036390d1c8Axel Kohlmeyer
we need to initialize "cutvalue" variable in hybrid pair styles 
Oct 13 2014
54d82e9c2528Axel Kohlmeyer
avoid segfault when failing to open potential from LAMMPS_POTENTIALS use rewind… 
Oct 13 2014
9f554da42e30Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 12 2014
165dcc31ce4asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12634 f3b2605a-c512-4ea7… 
Oct 10 2014
04a786241d24sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12632 f3b2605a-c512-4ea7… 
Oct 10 2014
a9906d102356sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12631 f3b2605a-c512-4ea7… 
Oct 10 2014
13ebe937e2cfsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12630 f3b2605a-c512-4ea7… 
Oct 10 2014
a03d6eab45fbAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 10 2014
635b5096dcc2Axel Kohlmeyer
adapt energy calculation for pppm/gpu to dynamic charges 
Oct 10 2014
3eeac2dcb90aAxel Kohlmeyer
multi-thread qsum_qsq() 
Oct 10 2014
b460be7fbbf0Axel Kohlmeyer
add support for dynamic charges which require updating qsum and qsqsum 
Oct 9 2014
87d6b4db8ddaAxel Kohlmeyer
abort with an error, if ewald/disp is used with fix qeq or compute fep 
Oct 9 2014
fb80e530a4b6Axel Kohlmeyer
part one of the qsum_qsq() cleanup, bugfix, and synchronization. 
Oct 9 2014
12fe6c9415c0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12627 f3b2605a-c512-4ea7… 
Oct 9 2014
6efe4bc1a2e4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12626 f3b2605a-c512-4ea7… 
Oct 9 2014
a05fa107d8ffAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 9 2014
dd4f79e2b8dbathomps
Added rhomax assignment 
Oct 8 2014
7565863302abAxel Kohlmeyer
another update from the user-fep git repo 
Oct 8 2014
58e87d1727aaAxel Kohlmeyer
update to latest version of compute fep and fix adapt/fep 
Oct 8 2014
0927e4d40126sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12622 f3b2605a-c512-4ea7… 
Oct 8 2014
166a9c5bc791sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7… 
Oct 8 2014
d7e9e4133e09sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12619 f3b2605a-c512-4ea7… 
Oct 8 2014
90e450b3b6b5Axel Kohlmeyer
remove brackets to adapt to "steve-style" 
Oct 7 2014
b85ae8038eeaAxel Kohlmeyer
avoid division by zero when time step is set to 0.0 
Oct 7 2014
53608d09a652sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12616 f3b2605a-c512-4ea7… 
Oct 7 2014
1cf0407a49f7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12615 f3b2605a-c512-4ea7… 
Oct 7 2014
1b1c6a422847sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12614 f3b2605a-c512-4ea7… 
Oct 7 2014
c59d3e655969sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12610 f3b2605a-c512-4ea7… 
Oct 7 2014
b14e621ecdaasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12609 f3b2605a-c512-4ea7… 
Oct 7 2014
66d4a1fd158asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12606 f3b2605a-c512-4ea7… 
Oct 7 2014
bd26134155d9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12605 f3b2605a-c512-4ea7… 
Oct 7 2014
0377592bd58asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12595 f3b2605a-c512-4ea7… 
Oct 7 2014
82c5e92498c8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12594 f3b2605a-c512-4ea7… 
Oct 7 2014
e6f242658b00sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12593 f3b2605a-c512-4ea7… 
Oct 7 2014
fcad656d92d2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12591 f3b2605a-c512-4ea7… 
Oct 7 2014
33bb08458db9Axel Kohlmeyer
warn about non-neutrality only once 
Oct 7 2014
cfe8a82fe34dAxel Kohlmeyer
fix parallel output bug reported by paolo raiteri 
Oct 7 2014
352e1e9df418sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12589 f3b2605a-c512-4ea7… 
Oct 7 2014
f455fcb9b05bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12586 f3b2605a-c512-4ea7… 
Oct 7 2014
be637914ebb8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12585 f3b2605a-c512-4ea7… 
Oct 7 2014
b64e7be6482csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12584 f3b2605a-c512-4ea7… 
Oct 6 2014
0d33aaee2d10sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12583 f3b2605a-c512-4ea7… 
Oct 6 2014
a5ff5b2f7d5fAxel Kohlmeyer
add support for kspace to QEQ package 
Oct 6 2014
708f097d71adAxel Kohlmeyer
update for USER-FEP including support for kspace 
Oct 6 2014
1fc3b191ad9bAxel Kohlmeyer
allow external facilities to indicate that qsum_qsq() needs to be called from… 
Oct 6 2014
ce9e0a12f741Axel Kohlmeyer
bugfix for template atom style segfault reported by hunter swan 
Oct 6 2014
7037e4fabba6Axel Kohlmeyer
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… 
Oct 3 2014
de59c30e05abAxel Kohlmeyer
correct warning about not returning from function with return value. 
Oct 2 2014
5578d988b0f7Axel Kohlmeyer
update colvars module to the latest version from the git repo 
Oct 2 2014
b3b99122affaAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 2 2014
fede63c7e341Axel Kohlmeyer
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… 
Oct 2 2014
4f0b35ceeea7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12580 f3b2605a-c512-4ea7… 
Oct 1 2014
251660040393sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12579 f3b2605a-c512-4ea7… 
Oct 1 2014
8a517e353c67sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12578 f3b2605a-c512-4ea7… 
Oct 1 2014
60b877f75f84sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12577 f3b2605a-c512-4ea7… 
Oct 1 2014
1ae9826e6203sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12576 f3b2605a-c512-4ea7… 
Oct 1 2014
7266c83c2669sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12575 f3b2605a-c512-4ea7… 
Oct 1 2014
9705739cd016sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12574 f3b2605a-c512-4ea7… 
Oct 1 2014
036d813c7d71sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12573 f3b2605a-c512-4ea7… 
Oct 1 2014
3a5d4208f3d5Axel Kohlmeyer
safer call to generation of occasional neighbor lists. cleaner implementation… 
Sep 30 2014
495c49dbe26csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12572 f3b2605a-c512-4ea7… 
Sep 30 2014
7da99d44d84asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12571 f3b2605a-c512-4ea7… 
Sep 30 2014
bfd158da1b7bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12570 f3b2605a-c512-4ea7… 
Sep 30 2014
18d0508c5860sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12569 f3b2605a-c512-4ea7… 
Sep 30 2014
e60b423576fdAxel Kohlmeyer
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps… 
Sep 29 2014
a712b28bd66eAxel Kohlmeyer
make reax/c honor $LAMMPS_POTENTIALS 
Sep 29 2014
a3227552bc83Axel Kohlmeyer
remove reference to never implemented code 
Sep 27 2014
179ec03cfbe5Axel Kohlmeyer
clean up unused makefiles 
Sep 27 2014
9dd1fd29b218Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Sep 27 2014
de171dbcc9e5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12568 f3b2605a-c512-4ea7… 
Sep 26 2014
7b64253516e5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12567 f3b2605a-c512-4ea7… 
Sep 26 2014
13d0a3225fa5Axel Kohlmeyer
move old makefile back in place for RPM builds 
Sep 26 2014
b1c711b508caathomps
Updated to MacPorts Open MPI 1.4.3 
Sep 26 2014
8ac96007c031athomps
Updated to MacPorts Open MPI 1.4.3 
Sep 26 2014
8fa22b4037ffsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12564 f3b2605a-c512-4ea7… 
Sep 26 2014
e8b64a9080fdstamoor
Fixed memory error in ewald_disp.cpp 
Sep 26 2014
f677ce9cc504Axel Kohlmeyer
make fix bond/create debug output compatible with -DLAMMPS_BIGBIG 
Sep 26 2014
2da4e569b5f9Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Sep 26 2014
5aedfd41b4c5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12559 f3b2605a-c512-4ea7… 
Sep 26 2014
07ea6856a45dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12556 f3b2605a-c512-4ea7… 
Sep 26 2014
a6af1b44d0afsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12555 f3b2605a-c512-4ea7… 
Sep 26 2014
d3598ddb165bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12554 f3b2605a-c512-4ea7… 
Sep 26 2014
0d9fdf727d86sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12553 f3b2605a-c512-4ea7… 
Sep 25 2014
c7bd80910decsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12552 f3b2605a-c512-4ea7… 
Sep 25 2014
db47095d0cf4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12551 f3b2605a-c512-4ea7… 
Sep 25 2014
2cd5ac0ce271sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12550 f3b2605a-c512-4ea7… 
Sep 25 2014
256e64887801sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12549 f3b2605a-c512-4ea7… 
Sep 25 2014
59720178d4b7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12548 f3b2605a-c512-4ea7… 
Sep 25 2014
56c532d58555sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12547 f3b2605a-c512-4ea7… 
Sep 25 2014
c720fca727e9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12546 f3b2605a-c512-4ea7… 
Sep 25 2014
19229e55725bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12545 f3b2605a-c512-4ea7… 
Sep 25 2014
deb5b7c9870dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12544 f3b2605a-c512-4ea7… 
Sep 25 2014
0dd4b6580fefsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12543 f3b2605a-c512-4ea7… 
Sep 25 2014
dda702c5f952sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12542 f3b2605a-c512-4ea7… 
Sep 25 2014
b0861454f53bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12540 f3b2605a-c512-4ea7… 
Sep 25 2014
07e74523384bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12539 f3b2605a-c512-4ea7… 
Sep 25 2014
0928f2338162sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12538 f3b2605a-c512-4ea7… 
Sep 25 2014
190974a167baAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Sep 25 2014
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