Diffusion lammps (master) History

lammps/src
masterc3ddb9eae91ccdf24dbc150…

Jun 16 2016

Merge branch 'lammps-icms' into respa-for-fixes
3922c14fbcda
·Axel Kohlmeyer on Jun 16 2016, 12:15.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
69892822df05
·Axel Kohlmeyer on Jun 16 2016, 12:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15180 f3b2605a-c512-4ea7…
14994c04b03a
·sjplimp on Jun 16 2016, 01:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15179 f3b2605a-c512-4ea7…
253bd4c3356c
·sjplimp on Jun 16 2016, 01:09.
converted fix wall/region to support selecting RESPA level
e2c3ecb7e802
·Axel Kohlmeyer on Jun 16 2016, 00:44.

Jun 15 2016

implement changes suggested by steve to move the fix_modify respa parsing into…
4298828d6a97
·Axel Kohlmeyer on Jun 15 2016, 18:19.
tweak output for respa levels
92371fbdaffc
·Axel Kohlmeyer on Jun 15 2016, 18:13.
implement tweaks requested by steve. also do not enforce respa being active and…
96f118ff6bb0
·Axel Kohlmeyer on Jun 15 2016, 12:57.
Merge branch 'lammps-icms' into respa-for-fixes
957b77d2137b
·Axel Kohlmeyer on Jun 15 2016, 12:19.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
66312fac551d
·Axel Kohlmeyer on Jun 15 2016, 12:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15175 f3b2605a-c512-4ea7…
58a091c77359
·sjplimp on Jun 15 2016, 00:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15174 f3b2605a-c512-4ea7…
4615a859c3cf
·sjplimp on Jun 15 2016, 00:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15170 f3b2605a-c512-4ea7…
e8ea08fa8c8e
·sjplimp on Jun 15 2016, 00:14.

Jun 14 2016

Merge branch 'lammps-icms' into respa-for-fixes
4b8b1d741879
·Axel Kohlmeyer on Jun 14 2016, 22:47.
small whitespace and formatting cleanup
94bb2c09f602
·Axel Kohlmeyer on Jun 14 2016, 22:41.
Added user-FIX-ORIENT-BCC
6be702581595
·tegarwicaksono on Jun 14 2016, 22:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15168 f3b2605a-c512-4ea7…
ffbce3c10c78
·sjplimp on Jun 14 2016, 18:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15166 f3b2605a-c512-4ea7…
2dbcfdc70c6b
·sjplimp on Jun 14 2016, 18:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15165 f3b2605a-c512-4ea7…
ecffbbe53126
·sjplimp on Jun 14 2016, 18:32.
remove redundant line of output
ffd1418c2d13
·Axel Kohlmeyer on Jun 14 2016, 05:37.
update respa information (print time step for all levels), adjusted fix respa…
425f6537ec2a
·Axel Kohlmeyer on Jun 14 2016, 04:50.

Jun 13 2016

can only set respa_level for fix if r-RESPA active. fix off-by-one error
ef4e0d163a20
·Axel Kohlmeyer on Jun 13 2016, 22:07.
convert fix setforce to the new respa level scheme
efb32612f971
·Axel Kohlmeyer on Jun 13 2016, 21:42.

Jun 10 2016

Merge branch 'lammps-icms' into respa-for-fixes
e150f711961e
·Axel Kohlmeyer on Jun 10 2016, 22:29.
plug a bunch of memory leaks detected by valgrind
c834801277b2
·Axel Kohlmeyer on Jun 10 2016, 21:39.
fix a bunch of minor issues and a (big) memory leak detected by coverity scan
35f3842afe9a
·Axel Kohlmeyer on Jun 10 2016, 21:00.
remove pointless casts of constants to double
d2ca16217aab
·Axel Kohlmeyer on Jun 10 2016, 19:41.
remove no longer needed class member
58324d1e8375
·Axel Kohlmeyer on Jun 10 2016, 19:39.
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.
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.
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

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.
Remove "if" inside goes-at-least-once loop in RanMars/RanPark::gaussian() Most…
f8be6432c9d3
·Tim Mattox on Jun 8 2016, 19:53.
Adding kokkos half list with ghosts
253f93a57919
·stamoor on Jun 8 2016, 19:01.
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.

Jun 7 2016

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@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@15134 f3b2605a-c512-4ea7…
c8c29cb08459
·sjplimp on Jun 7 2016, 18:06.
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@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 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@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.

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.
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.
add support for dynamic groups to a few more fixes
f49064ea5835
·Axel Kohlmeyer on Jun 4 2016, 02:53.
make files safe against division by zero when computing center of mass for a…
d89388fd5ea4
·Axel Kohlmeyer on Jun 4 2016, 02:53.
Correct off-by-one indexing errors and incorrect biasing functions in compute…
732f2113ed93
·Axel Kohlmeyer on Jun 4 2016, 01:16.

Jun 3 2016

use fputs() instead of fprintf() to get past "hardened" gcc settings on fedora…
d6bbf15efd91
·Axel Kohlmeyer on Jun 3 2016, 17:59.
bugfix for fix_modify temp issue in fix_rigid_nh.cpp and fix_rigid_nh_small.cpp…
a9b7c62a0602
·Axel Kohlmeyer on Jun 3 2016, 07:55.

Jun 2 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15105 f3b2605a-c512-4ea7…
bb45a5e492ca
·sjplimp on Jun 2 2016, 16:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15104 f3b2605a-c512-4ea7…
195c521b8a8c
·sjplimp on Jun 2 2016, 16:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15100 f3b2605a-c512-4ea7…
15068b635478
·sjplimp on Jun 2 2016, 16:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15098 f3b2605a-c512-4ea7…
2a21b1ab5629
·sjplimp on Jun 2 2016, 16:06.
add a fix deprecated style to be used for all future deprecated fixes
99219de9a94b
·Axel Kohlmeyer on Jun 2 2016, 00:00.

Jun 1 2016

update master makefile and purge list for removed packages and package files
5080e16e9593
·Axel Kohlmeyer on Jun 1 2016, 12:45.
restore changes that were wiped out with the last merge
99e78f750c29
·Axel Kohlmeyer on Jun 1 2016, 12:38.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
7b8a96ee8cef
·Axel Kohlmeyer on Jun 1 2016, 12:35.
undo LAMMPS-ICMS customizations for USER-CUDA in anticipation of its upstream…
7f4d0cf11af4
·Axel Kohlmeyer on Jun 1 2016, 12:27.
update .gitignore files
48012d2b19e6
·Axel Kohlmeyer on Jun 1 2016, 05:59.

May 31 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15091 f3b2605a-c512-4ea7…
91820479058f
·sjplimp on May 31 2016, 18:52.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15090 f3b2605a-c512-4ea7…
0a56b26fe10a
·sjplimp on May 31 2016, 18:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15089 f3b2605a-c512-4ea7…
414c1b011ff2
·sjplimp on May 31 2016, 18:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15086 f3b2605a-c512-4ea7…
3c11e66b5a97
·sjplimp on May 31 2016, 18:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7…
876b033ea862
·sjplimp on May 31 2016, 18:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15082 f3b2605a-c512-4ea7…
7e7450948cc4
·sjplimp on May 31 2016, 18:26.

lammps/srcmasterc3ddb9eae91ccdf24dbc150…

Jun 16 2016

Jun 15 2016

Jun 14 2016

Jun 13 2016

Jun 10 2016

Jun 9 2016

Jun 8 2016

Jun 7 2016

Jun 6 2016

Jun 5 2016

Jun 4 2016

Jun 3 2016

Jun 2 2016

Jun 1 2016

May 31 2016

lammps/src
masterc3ddb9eae91ccdf24dbc150…