Diffusion lammps (lammm-master-deprecated) History

lammps/src
lammm-master-deprecated1b1962e505d7100913998b4…

Feb 14 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9498 f3b2605a-c512-4ea7…
614d5987b255
·sjplimp on Feb 14 2013, 23:43.
Merge remote-tracking branch 'origin/lammps-icms' into lammps-icms
218235c6540f
·Axel Kohlmeyer on Feb 14 2013, 21:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9497 f3b2605a-c512-4ea7…
ef1541ad5b50
·sjplimp on Feb 14 2013, 20:53.
anticipate bugfix from upstream
6c6d95e3f913
·Axel Kohlmeyer on Feb 14 2013, 20:40.
fix makefile for new name of STUBS library
934fd0dddf0f
·Axel Kohlmeyer on Feb 14 2013, 20:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9495 f3b2605a-c512-4ea7…
9c35414f9a3b
·sjplimp on Feb 14 2013, 19:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9494 f3b2605a-c512-4ea7…
ceaaa3b48ba3
·sjplimp on Feb 14 2013, 19:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9491 f3b2605a-c512-4ea7…
18299e4654b5
·sjplimp on Feb 14 2013, 18:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9490 f3b2605a-c512-4ea7…
fe1a32fa1183
·sjplimp on Feb 14 2013, 18:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9481 f3b2605a-c512-4ea7…
3d4a33e7fe80
·sjplimp on Feb 14 2013, 17:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9480 f3b2605a-c512-4ea7…
180c73261985
·sjplimp on Feb 14 2013, 16:57.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9479 f3b2605a-c512-4ea7…
8f94aa801084
·sjplimp on Feb 14 2013, 16:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9478 f3b2605a-c512-4ea7…
41801fa762fa
·sjplimp on Feb 14 2013, 16:29.
Merge remote branch 'lammps-ro/master' into lammps-icms
cc2e53408b5d
·Axel Kohlmeyer on Feb 14 2013, 13:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9475 f3b2605a-c512-4ea7…
3dedd478695f
·sjplimp on Feb 14 2013, 00:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9474 f3b2605a-c512-4ea7…
c6ca9de39808
·sjplimp on Feb 14 2013, 00:02.

Feb 13 2013

lammps-icms will default to fftbench no
2132a45c9a8a
·Axel Kohlmeyer on Feb 13 2013, 21:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9473 f3b2605a-c512-4ea7…
fa24d1db9504
·sjplimp on Feb 13 2013, 19:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9472 f3b2605a-c512-4ea7…
e6caca22d114
·sjplimp on Feb 13 2013, 16:36.
Merge remote branch 'lammps-ro/master' into lammps-icms
3cd3e2febd37
·Axel Kohlmeyer on Feb 13 2013, 13:56.
small optimization
321483a15abd
·Axel Kohlmeyer on Feb 13 2013, 11:09.
some cleanups and minor optimizations
fbbc7308618b
·Axel Kohlmeyer on Feb 13 2013, 08:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9471 f3b2605a-c512-4ea7…
55cb9649a386
·sjplimp on Feb 13 2013, 01:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9470 f3b2605a-c512-4ea7…
6d707ca5ebdb
·sjplimp on Feb 13 2013, 01:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9465 f3b2605a-c512-4ea7…
b040b785e2d2
·sjplimp on Feb 13 2013, 00:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9464 f3b2605a-c512-4ea7…
52b9d7d9b5de
·sjplimp on Feb 13 2013, 00:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9463 f3b2605a-c512-4ea7…
e8e811435230
·sjplimp on Feb 13 2013, 00:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9459 f3b2605a-c512-4ea7…
c521201ea53d
·sjplimp on Feb 13 2013, 00:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9458 f3b2605a-c512-4ea7…
bcab6e829a67
·sjplimp on Feb 13 2013, 00:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9457 f3b2605a-c512-4ea7…
97a23ad84932
·sjplimp on Feb 13 2013, 00:13.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9456 f3b2605a-c512-4ea7…
9670e3d6eb7e
·sjplimp on Feb 13 2013, 00:11.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9455 f3b2605a-c512-4ea7…
5c635d47eb14
·sjplimp on Feb 13 2013, 00:09.

Feb 12 2013

little performance tweak
652c2c6135c8
·Axel Kohlmeyer on Feb 12 2013, 23:51.
add multi-threaded version of PPPM*OMP::make_rho()
bce9d8f14275
·Axel Kohlmeyer on Feb 12 2013, 23:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9453 f3b2605a-c512-4ea7…
817ed05528ed
·pscrozi on Feb 12 2013, 18:13.
performance tuning and bugfix
8c7862cd79a5
·Axel Kohlmeyer on Feb 12 2013, 17:55.
give the compiler more chances to keep data in registers.
9056cf0410f3
·Axel Kohlmeyer on Feb 12 2013, 17:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9450 f3b2605a-c512-4ea7…
0f5e42518fd4
·sjplimp on Feb 12 2013, 16:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9449 f3b2605a-c512-4ea7…
aae97983b888
·sjplimp on Feb 12 2013, 16:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9448 f3b2605a-c512-4ea7…
0fa04785e3ed
·sjplimp on Feb 12 2013, 16:19.
Merge remote branch 'lammps-ro/master' into lammps-icms
d22a871bdd45
·Axel Kohlmeyer on Feb 12 2013, 14:40.
multi-threaded pppm/tip4p. only tested serially, so far
4ced572e0249
·Axel Kohlmeyer on Feb 12 2013, 14:07.
bugfix for pppm/tip4p with diff ad
1f436cf2f638
·Axel Kohlmeyer on Feb 12 2013, 14:07.
minor cleanups
2495f08cb248
·Axel Kohlmeyer on Feb 12 2013, 14:06.
fix typo in USER-OMP management scripts
2c1b7c827a35
·Axel Kohlmeyer on Feb 12 2013, 10:40.
bugfix. properly support slabflag == 2 in pppm/tip4p
1218d5697735
·Axel Kohlmeyer on Feb 12 2013, 10:39.
bugfix for BSD sed
58ce4e594986
·Axel Kohlmeyer on Feb 12 2013, 08:05.
re-implementation of pppm/cg/omp using the new pppm/cg
5c6301f49d25
·Axel Kohlmeyer on Feb 12 2013, 01:44.
bugfixes. tested ok for ik and ad differentiation
7d3df4eefece
·Axel Kohlmeyer on Feb 12 2013, 01:23.
re-implementation of /omp support for PPPM
e9413f8ec597
·Axel Kohlmeyer on Feb 12 2013, 01:01.

Feb 11 2013

make fft benchmark test optional
dc2259535b11
·Axel Kohlmeyer on Feb 11 2013, 22:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9447 f3b2605a-c512-4ea7…
0b0bf77f04c3
·sjplimp on Feb 11 2013, 21:34.
port pppm/cg from being derived off pppm/old to pppm
5a10d0bb5bae
·Axel Kohlmeyer on Feb 11 2013, 20:48.
incorporate upcoming changes to tip4p styles from upstream
d2459bc1c552
·Axel Kohlmeyer on Feb 11 2013, 18:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9444 f3b2605a-c512-4ea7…
15a6e605d2ec
·sjplimp on Feb 11 2013, 16:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9443 f3b2605a-c512-4ea7…
a8cb638e765b
·sjplimp on Feb 11 2013, 16:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9442 f3b2605a-c512-4ea7…
59b8846dc5f7
·sjplimp on Feb 11 2013, 16:30.

Feb 10 2013

one more integrator with /omp support.
62434a8a89cb
·Axel Kohlmeyer on Feb 10 2013, 23:18.
implement the remaining rigid integrators with OpenMP support
144c888f6b72
·Axel Kohlmeyer on Feb 10 2013, 23:03.
some simplification. comments regarding replicated code added
9236393b18e9
·Axel Kohlmeyer on Feb 10 2013, 23:01.
better alignment
718aa55ae3c4
·Axel Kohlmeyer on Feb 10 2013, 23:00.
small cleanups, improvements and changes for /omp classes
c445831599da
·Axel Kohlmeyer on Feb 10 2013, 23:00.
next try at having thread safe temperature bias removal/restoration
005af0243ceb
·Axel Kohlmeyer on Feb 10 2013, 14:06.
Merge branch 'master' into lammps-icms
d8e136340777
·Axel Kohlmeyer on Feb 10 2013, 13:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9439 f3b2605a-c512-4ea7…
91253dd5ea0e
·sjplimp on Feb 10 2013, 03:37.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9438 f3b2605a-c512-4ea7…
7c01fd1e6a77
·sjplimp on Feb 10 2013, 03:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9437 f3b2605a-c512-4ea7…
52a2ba456a12
·sjplimp on Feb 10 2013, 01:09.

Feb 9 2013

silence intel icc warnings
4fe4caf16ad2
·Axel Kohlmeyer on Feb 9 2013, 21:23.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9434 f3b2605a-c512-4ea7…
8c7c4c937bdd
·sjplimp on Feb 9 2013, 20:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9433 f3b2605a-c512-4ea7…
c2c3ef3b2293
·sjplimp on Feb 9 2013, 20:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9432 f3b2605a-c512-4ea7…
ceffdd4a6b6d
·sjplimp on Feb 9 2013, 20:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9431 f3b2605a-c512-4ea7…
bb615ddd8bdc
·sjplimp on Feb 9 2013, 20:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9430 f3b2605a-c512-4ea7…
420f1511d5fb
·sjplimp on Feb 9 2013, 20:54.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9429 f3b2605a-c512-4ea7…
2b5425cec766
·sjplimp on Feb 9 2013, 20:31.
more complete implementation of fix rigid/omp. tested for molecule type
e321dc9f5812
·Axel Kohlmeyer on Feb 9 2013, 20:19.
bugfix for change in Bond::single() API
fe7c0cc3cc18
·Axel Kohlmeyer on Feb 9 2013, 13:58.
Merge branch 'master' into lammps-icms
1d68769ded88
·Axel Kohlmeyer on Feb 9 2013, 13:21.
partial implementation of multi-threaded rigid integrator. tested.
2fcebd9548b4
·Axel Kohlmeyer on Feb 9 2013, 11:57.
add some more compiler hints
60c26a0d6cc6
·Axel Kohlmeyer on Feb 9 2013, 09:11.

Feb 8 2013

mass conversion of bonded interactions for better compiler optimization
0ffeedecf033
·Axel Kohlmeyer on Feb 8 2013, 23:42.
rename vec3_t and vec4_t to dbl3_t and dbl4_t
8c1b86f077da
·Axel Kohlmeyer on Feb 8 2013, 23:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9425 f3b2605a-c512-4ea7…
fe9061f6958f
·sjplimp on Feb 8 2013, 23:09.
convert many /omp pair styles for better compiler optimization
9494ea04b619
·Axel Kohlmeyer on Feb 8 2013, 23:01.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9424 f3b2605a-c512-4ea7…
a6cbf805dcc4
·sjplimp on Feb 8 2013, 22:57.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9421 f3b2605a-c512-4ea7…
00cb8bb853db
·sjplimp on Feb 8 2013, 22:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9418 f3b2605a-c512-4ea7…
1dcaf9d44baf
·sjplimp on Feb 8 2013, 22:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9417 f3b2605a-c512-4ea7…
bf535a92a827
·sjplimp on Feb 8 2013, 22:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9416 f3b2605a-c512-4ea7…
7a286596d887
·sjplimp on Feb 8 2013, 22:38.
help the c++ compiler to optimize better trial run on lj/cut/omp
fe33ffda9898
·Axel Kohlmeyer on Feb 8 2013, 21:55.
add typedef and define for helping the compiler to do better optimization
0a6ec2b279f8
·Axel Kohlmeyer on Feb 8 2013, 21:53.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9415 f3b2605a-c512-4ea7…
906a57d52990
·sjplimp on Feb 8 2013, 19:50.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9414 f3b2605a-c512-4ea7…
8f797a3e2f39
·sjplimp on Feb 8 2013, 19:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9413 f3b2605a-c512-4ea7…
a62be73ba732
·sjplimp on Feb 8 2013, 19:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9411 f3b2605a-c512-4ea7…
744e2093fdf8
·sjplimp on Feb 8 2013, 18:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9410 f3b2605a-c512-4ea7…
3adb315c9e77
·sjplimp on Feb 8 2013, 18:37.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9409 f3b2605a-c512-4ea7…
d41265166ef5
·sjplimp on Feb 8 2013, 18:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9408 f3b2605a-c512-4ea7…
01311d340adc
·sjplimp on Feb 8 2013, 18:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9407 f3b2605a-c512-4ea7…
8c101ebc7007
·sjplimp on Feb 8 2013, 18:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9406 f3b2605a-c512-4ea7…
960e79fe53ec
·sjplimp on Feb 8 2013, 17:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9405 f3b2605a-c512-4ea7…
ebe08bf4ca16
·sjplimp on Feb 8 2013, 17:57.