Diffusion lammps (lammm-master-deprecated) History

History
lammm-master-deprecatede3eb61765260966c952d8a5…

Jun 10 2016

use a more portable way to determine the host/node name
5cf47b16bcf2
·Axel Kohlmeyer on Jun 10 2016, 13:25.
removed ramp again.
3ea4562a598a
·Stefan Paquay on Jun 10 2016, 13:10.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
ee08bed36506
·Axel Kohlmeyer on Jun 10 2016, 12:23.
Merge branch 'colvars-update' into lammps-icms
02686b287ad1
·Axel Kohlmeyer on Jun 10 2016, 11:57.
Merge branch 'merge-pull-87' into lammps-icms
d83add2fcf4c
·Axel Kohlmeyer on Jun 10 2016, 11:55.
fix permissions of USER-DPD input examples
35777976fb1b
·Axel Kohlmeyer on Jun 10 2016, 11:54.
update colvars library to version 2016-06-09
48cec4d7d21a
·Axel Kohlmeyer on Jun 10 2016, 11:54.
prototype implementation, that will allow to select the respa level where fixes…
b7471edf37c6
·Axel Kohlmeyer on Jun 10 2016, 11:36.
Updated pair_morse_soft to have a smoother ramp for lf < l < 1.
d853ac5fd85f
·Stefan Paquay on Jun 10 2016, 11:36.
Performance enhancements for USER-DPD 1) For an ideal fluid benchmark: ~15%…
cce37f71ffbd
·Tim Mattox on Jun 10 2016, 04:12.
Merge branch 'merge-pull-86' into lammps-icms
470cefbba11e
·Axel Kohlmeyer on Jun 10 2016, 03:50.
Merge branch 'akohlmey-whitespace-fixup' into cleanup_SSA
6fe106ebcc1b
·Tim Mattox on Jun 10 2016, 02:59.
Merge branch 'merge-pull-86' into lammps-icms
93198d994f02
·Axel Kohlmeyer on Jun 10 2016, 02:26.
add emacs c++ mode markers
95b5b4de6a4b
·Axel Kohlmeyer on Jun 10 2016, 02:18.
whitespace cleanup for USER-DPD. remove trailing whitespace and replace tabs…
e8bd43b31ffb
·Axel Kohlmeyer on Jun 10 2016, 01:51.

Jun 9 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15161 f3b2605a-c512-4ea7…
5631254f2fa5
·sjplimp on Jun 9 2016, 23:55.
Expand a comment about using prefiltered ghost bins in half_bin_newton_ssa()
b95febfff912
·Tim Mattox on Jun 9 2016, 20:57.
Protect SSA binning with binatomflag which is only false in build_one()
15a7a95137be
·Tim Mattox on Jun 9 2016, 20:55.
Remove unneeded and unused FixShardlow::setup_pre_force()
98cf79e61ebb
·Tim Mattox on Jun 9 2016, 20:41.
fixed case where no axial components are active
84de575cc7ea
·athomps on Jun 9 2016, 20:31.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
c680971b4c77
·Axel Kohlmeyer on Jun 9 2016, 12:14.
some more dead code removed
339236944452
·Axel Kohlmeyer on Jun 9 2016, 05:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15159 f3b2605a-c512-4ea7…
50ac419d3f60
·sjplimp on Jun 9 2016, 01:15.

Jun 8 2016

Merge branch 'move_ssaAIR_calc' of https://github.com/timattox/lammps into…
d06c930f568a
·Axel Kohlmeyer on Jun 8 2016, 23:27.
do the init()/init_style() for impropers just like with other bonded styles
8f6d424e0790
·Axel Kohlmeyer on Jun 8 2016, 23:18.
add init method to all init() methods of hybrid improper sub-styles
636b27f94663
·Axel Kohlmeyer on Jun 8 2016, 23:05.
Move when and where the SSA AIR number is calulated and stored. Allows the…
1d40b13e8ce1
·Tim Mattox on Jun 8 2016, 22:15.
Correct some memory accounting for Shardlow Splitting Algorithm (SSA)
248d35f9e8fd
·Tim Mattox on Jun 8 2016, 22:15.
Merge branch 'remove-extra-if' of https://github.com/timattox/lammps into merge…
9efb431d8f5b
·Axel Kohlmeyer on Jun 8 2016, 20:41.
Merge remote-tracking branch 'upstream/lammps-icms' into…
f876973bcccb
·Richard Berger on Jun 8 2016, 20:26.
auto-adapt linux gpu makefile when using cuda environment modules
c071db331d0f
·Axel Kohlmeyer on Jun 8 2016, 20:05.
Remove "if" inside goes-at-least-once loop in RanMars/RanPark::gaussian() Most…
f8be6432c9d3
·Tim Mattox on Jun 8 2016, 19:53.
Merge branch 'merge-pull-82' into lammps-icms
77657a2039ed
·Axel Kohlmeyer on Jun 8 2016, 19:41.
make default linux makefiles adapt to cuda dir more automatically.
fdd0c314aadc
·Axel Kohlmeyer on Jun 8 2016, 19:40.
Adding kokkos half list with ghosts
253f93a57919
·stamoor on Jun 8 2016, 19:01.
Merge branch 'master' of https://github.com/jefflarkin/lammps into merge-pull-82
bc44b94c7256
·Axel Kohlmeyer on Jun 8 2016, 18:35.
Fixed deprecated CUDA Driver feature.
d7cef6c97a39
·Jeff Larkin on Jun 8 2016, 18:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15157 f3b2605a-c512-4ea7…
84f65fe441ad
·sjplimp on Jun 8 2016, 17:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15156 f3b2605a-c512-4ea7…
fdab2d6cb04d
·sjplimp on Jun 8 2016, 17:41.
more dead code and some whitespace cleanup
ffc7fbcbd456
·Axel Kohlmeyer on Jun 8 2016, 15:34.
remove dead code
01e94eca9085
·Axel Kohlmeyer on Jun 8 2016, 14:27.
correct fix ehex to be compatible with -DLAMMPS_BIGBIG
539e7f2030d9
·Axel Kohlmeyer on Jun 8 2016, 14:26.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
4c611fb1d0cb
·Axel Kohlmeyer on Jun 8 2016, 12:29.
fix a typo and clear up some wording as mentioned in PR #80
3103b9824784
·Axel Kohlmeyer on Jun 8 2016, 05:00.
update QM/MM coupling interface to the current state of quantum espresso
7e57e0d83407
·Axel Kohlmeyer on Jun 8 2016, 00:24.

Jun 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15154 f3b2605a-c512-4ea7…
6709e70d18c1
·sjplimp on Jun 7 2016, 20:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15153 f3b2605a-c512-4ea7…
d84b73a6b036
·sjplimp on Jun 7 2016, 20:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15151 f3b2605a-c512-4ea7…
3497d6382cd2
·sjplimp on Jun 7 2016, 20:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15150 f3b2605a-c512-4ea7…
ab7e896a76db
·sjplimp on Jun 7 2016, 20:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15149 f3b2605a-c512-4ea7…
0129ff9696c7
·sjplimp on Jun 7 2016, 20:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15148 f3b2605a-c512-4ea7…
b5abf9342bc2
·sjplimp on Jun 7 2016, 20:16.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15147 f3b2605a-c512-4ea7…
0288bdba408d
·sjplimp on Jun 7 2016, 20:03.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15146 f3b2605a-c512-4ea7…
2f225bbc3a6b
·sjplimp on Jun 7 2016, 20:03.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15145 f3b2605a-c512-4ea7…
f3d5260813c9
·sjplimp on Jun 7 2016, 20:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15144 f3b2605a-c512-4ea7…
a5fef35ebd99
·sjplimp on Jun 7 2016, 20:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15143 f3b2605a-c512-4ea7…
b107958e8097
·sjplimp on Jun 7 2016, 19:57.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15142 f3b2605a-c512-4ea7…
7a51ae13118e
·sjplimp on Jun 7 2016, 19:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15141 f3b2605a-c512-4ea7…
214e8876c01f
·sjplimp on Jun 7 2016, 19:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15140 f3b2605a-c512-4ea7…
8b17319fceb5
·sjplimp on Jun 7 2016, 19:54.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15139 f3b2605a-c512-4ea7…
84514d345b69
·sjplimp on Jun 7 2016, 19:52.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15138 f3b2605a-c512-4ea7…
c3f0833b48ef
·sjplimp on Jun 7 2016, 19:52.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15137 f3b2605a-c512-4ea7…
8a7fb8e7e03a
·sjplimp on Jun 7 2016, 18:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15135 f3b2605a-c512-4ea7…
1afe415c079e
·sjplimp on Jun 7 2016, 18:07.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15134 f3b2605a-c512-4ea7…
c8c29cb08459
·sjplimp on Jun 7 2016, 18:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15133 f3b2605a-c512-4ea7…
27d7c598bf7a
·sjplimp on Jun 7 2016, 18:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15130 f3b2605a-c512-4ea7…
9c5655db7c48
·sjplimp on Jun 7 2016, 17:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15129 f3b2605a-c512-4ea7…
d1428accee11
·sjplimp on Jun 7 2016, 17:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15128 f3b2605a-c512-4ea7…
0f5dcedee106
·sjplimp on Jun 7 2016, 17:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15127 f3b2605a-c512-4ea7…
78c0df7de297
·sjplimp on Jun 7 2016, 17:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15126 f3b2605a-c512-4ea7…
22fe6d52902e
·sjplimp on Jun 7 2016, 17:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15125 f3b2605a-c512-4ea7…
a8ae4fa419cc
·sjplimp on Jun 7 2016, 17:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15124 f3b2605a-c512-4ea7…
7c55da3879cf
·sjplimp on Jun 7 2016, 17:37.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15123 f3b2605a-c512-4ea7…
63c80930f1ce
·sjplimp on Jun 7 2016, 17:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15122 f3b2605a-c512-4ea7…
946de18d47be
·sjplimp on Jun 7 2016, 17:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15121 f3b2605a-c512-4ea7…
59497c1076c7
·sjplimp on Jun 7 2016, 17:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15120 f3b2605a-c512-4ea7…
7cb2b01ebd97
·sjplimp on Jun 7 2016, 17:29.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15119 f3b2605a-c512-4ea7…
9fbe66667723
·sjplimp on Jun 7 2016, 17:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15118 f3b2605a-c512-4ea7…
2927a9aee1f3
·sjplimp on Jun 7 2016, 17:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15117 f3b2605a-c512-4ea7…
97ae23af75e5
·sjplimp on Jun 7 2016, 16:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15116 f3b2605a-c512-4ea7…
78c5aafccf4f
·sjplimp on Jun 7 2016, 16:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15115 f3b2605a-c512-4ea7…
930e2aa033ee
·sjplimp on Jun 7 2016, 15:44.
Merge branch 'lammps-icms' of https://github.com/mabau/lammps into merge-pull-78
6030c2991468
·Axel Kohlmeyer on Jun 7 2016, 14:42.
Another Python3 compatibility fix
34bf28cce05c
·Martin Bauer on Jun 7 2016, 12:50.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
0da319c57007
·Axel Kohlmeyer on Jun 7 2016, 12:44.
fix typo (missing ;).
8a90e44c0965
·Axel Kohlmeyer on Jun 7 2016, 12:42.
fix issue in balance command where file output has to come over subbox update
c3cc03e12ffc
·Axel Kohlmeyer on Jun 7 2016, 12:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15113 f3b2605a-c512-4ea7…
34111922f075
·sjplimp on Jun 7 2016, 01:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15112 f3b2605a-c512-4ea7…
c2cca5dd622f
·sjplimp on Jun 7 2016, 01:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15110 f3b2605a-c512-4ea7…
921133d65d0b
·sjplimp on Jun 7 2016, 01:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7…
0f3e4182e869
·sjplimp on Jun 7 2016, 01:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15108 f3b2605a-c512-4ea7…
1a52795e1d14
·sjplimp on Jun 7 2016, 01:17.

Jun 6 2016

fix uninitialized variable bug in fix spring spotted by coverity
2d2a54c8d257
·Axel Kohlmeyer on Jun 6 2016, 23:55.

Jun 5 2016

avoid communication on NULL pointers in setups without data
252eb5ba3424
·Axel Kohlmeyer on Jun 5 2016, 23:23.
clean up illegal "upcasting" for non-KOKKOS runs
184dd6c258ea
·Axel Kohlmeyer on Jun 5 2016, 22:29.
handle creating a Lattice instance before Force is initialized
1d2b1e8df81b
·Axel Kohlmeyer on Jun 5 2016, 22:28.
avoid division by zero when setting up parameters for vashishta pair style
55b5c0f272fc
·Axel Kohlmeyer on Jun 5 2016, 22:27.
enable exceptions and type info when compiling voro++
afb6f64578dc
·Axel Kohlmeyer on Jun 5 2016, 22:26.
plug some memory leaks in USER-TALLY computes that hold per-atom data
f5f45e5ee03c
·Axel Kohlmeyer on Jun 5 2016, 21:47.

Jun 4 2016

add missing variable declaration
547b1c868f54
·Axel Kohlmeyer on Jun 4 2016, 06:25.
make fix sprint/rg compatible with per atom masses.
2992c46bdf10
·Axel Kohlmeyer on Jun 4 2016, 03:17.