Diffusion lammps (lammm-devel) History

USER-OMP
lammm-devel1822bd92e69761581f2b8a2…

Mar 19 2013

fix bug with multi-threaded respa neighbor lists reported by rolf
b1da57a59b65
·Axel Kohlmeyer on Mar 19 2013, 16:59.
simplify locking for respa neighbor lists
e2e81459604e
·Axel Kohlmeyer on Mar 19 2013, 11:26.
import long/disp updates from rolf
9b7c9b0d1e9a
·Axel Kohlmeyer on Mar 19 2013, 11:25.

Mar 16 2013

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
a3603ca40fca
·Axel Kohlmeyer on Mar 16 2013, 10:18.

Mar 14 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9688 f3b2605a-c512-4ea7…
28480c5221d5
·sjplimp on Mar 14 2013, 17:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9680 f3b2605a-c512-4ea7…
eeecd6980262
·sjplimp on Mar 14 2013, 15:30.

Mar 11 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9626 f3b2605a-c512-4ea7…
5ce9fbe0baf6
·sjplimp on Mar 11 2013, 15:53.

Mar 8 2013

improved version of msm/omp from stan
6332d404d52d
·Axel Kohlmeyer on Mar 8 2013, 20:49.
more changes to protect the pppm*/omp styles from segfaulting
04c6cca84b38
·Axel Kohlmeyer on Mar 8 2013, 20:02.
add support for per-atom virial
6f0a56be5c8b
·Axel Kohlmeyer on Mar 8 2013, 19:23.
define nlocal outside of OpenMP region
8861fa1340a0
·Axel Kohlmeyer on Mar 8 2013, 19:23.
handle the no local atom case in all pppm variants better
8b71c157de92
·Axel Kohlmeyer on Mar 8 2013, 19:18.
whitespace cleanup
ffaec63235f1
·Axel Kohlmeyer on Mar 8 2013, 17:30.
fix segfault in msm/omp. code is awfully slow now.
a512a88b1f16
·Axel Kohlmeyer on Mar 8 2013, 16:14.

Mar 7 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9613 f3b2605a-c512-4ea7…
4fd5028c199b
·sjplimp on Mar 7 2013, 21:47.
Merge remote branch 'lammps-ro/master' into lammps-icms
7f258bf917b0
·Axel Kohlmeyer on Mar 7 2013, 13:30.

Mar 6 2013

Optimizations to kspace_style MSM, including improving the single-core…
ed72c6c5ae87
·pscrozi on Mar 6 2013, 22:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9586 f3b2605a-c512-4ea7…
dfd6d4b943bd
·sjplimp on Mar 6 2013, 18:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9582 f3b2605a-c512-4ea7…
ead9fe70299a
·sjplimp on Mar 6 2013, 17:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9581 f3b2605a-c512-4ea7…
adb129fe991d
·sjplimp on Mar 6 2013, 17:44.

Mar 5 2013

add /omp version of lj/cut/tip4p/cut
4be41208c17c
·Axel Kohlmeyer on Mar 5 2013, 11:02.

Mar 1 2013

include lj/long/coul/long versions with respa support
73d3ce64072a
·Axel Kohlmeyer on Mar 1 2013, 23:24.

Feb 26 2013

fix stupid bug reported by rolf
60f67d9fe925
·Axel Kohlmeyer on Feb 26 2013, 16:16.

Feb 24 2013

remove redundant code
056f83db2d53
·Axel Kohlmeyer on Feb 24 2013, 14:56.

Feb 23 2013

complete the implementation of respa/omp. tested ok.
d2fef46fb3a0
·Axel Kohlmeyer on Feb 23 2013, 18:27.

Feb 20 2013

prepare to add support for respa/omp. compiles but non-functional
ba8c0bb5bc24
·Axel Kohlmeyer on Feb 20 2013, 22:11.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9542 f3b2605a-c512-4ea7…
4ff021e8f483
·sjplimp on Feb 20 2013, 16:21.
simplify flag handling in package omp, add new flag
f5dd8af3efbe
·Axel Kohlmeyer on Feb 20 2013, 12:54.

Feb 19 2013

Merge remote branch 'lammps-ro/master' into lammps-icms
9c141ded2475
·Axel Kohlmeyer on Feb 19 2013, 13:17.

Feb 18 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9523 f3b2605a-c512-4ea7…
be4a5a8e54a8
·sjplimp on Feb 18 2013, 17:01.
remove failed attempt to implement a no-reduction multi-threaded style
f75099c6084f
·Axel Kohlmeyer on Feb 18 2013, 11:25.

Feb 15 2013

some tricks to make sure arrays are cleared properly and threaded neighbor list…
238345f0be18
·Axel Kohlmeyer on Feb 15 2013, 23:23.
bugfix
1e655c5b7f90
·Axel Kohlmeyer on Feb 15 2013, 22:58.
Merge branch 'lammps-icms' of git://git.icms.temple.edu/lammps-icms into lammps…
e51ec4aab672
·Axel Kohlmeyer on Feb 15 2013, 22:50.
add OpenMP pair style without newton's 3rd law.
a7d8b1b15b99
·Axel Kohlmeyer on Feb 15 2013, 22:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9512 f3b2605a-c512-4ea7…
00be9561e711
·sjplimp on Feb 15 2013, 18:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9511 f3b2605a-c512-4ea7…
f57f4ec774c5
·sjplimp on Feb 15 2013, 18:36.
Merge remote branch 'lammps-ro/master' into lammps-icms
1466a253d1d6
·Axel Kohlmeyer on Feb 15 2013, 13:43.
fix small bugs. fix rigid/small/omp now works for buckyballs
d08b26b38802
·Axel Kohlmeyer on Feb 15 2013, 11:01.
add /omp version of fix rigid/small. not fully functional.
47c4879d9fdc
·Axel Kohlmeyer on Feb 15 2013, 01:28.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9508 f3b2605a-c512-4ea7…
4a8e4d535248
·sjplimp on Feb 15 2013, 01:02.

Feb 14 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9497 f3b2605a-c512-4ea7…
ef1541ad5b50
·sjplimp on Feb 14 2013, 20:53.
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.

Feb 13 2013

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.

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.
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@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.
multi-threaded pppm/tip4p. only tested serially, so far
4ced572e0249
·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 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

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@9443 f3b2605a-c512-4ea7…
a8cb638e765b
·sjplimp on Feb 11 2013, 16:35.

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.
next try at having thread safe temperature bias removal/restoration
005af0243ceb
·Axel Kohlmeyer on Feb 10 2013, 14:06.

Feb 9 2013

more complete implementation of fix rigid/omp. tested for molecule type
e321dc9f5812
·Axel Kohlmeyer on Feb 9 2013, 20:19.
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.
convert many /omp pair styles for better compiler optimization
9494ea04b619
·Axel Kohlmeyer on Feb 8 2013, 23:01.
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@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@9404 f3b2605a-c512-4ea7…
6676724eeebc
·sjplimp on Feb 8 2013, 17:57.
let compilers to a better job at optimizating loops over x,y,z atom properties
c5651e89b5ce
·Axel Kohlmeyer on Feb 8 2013, 11:32.
/omp variant of nve integrator
e1f19d73d222
·Axel Kohlmeyer on Feb 8 2013, 10:05.
add missing wrapper class for fix nph/omp
af5399b87c0c
·Axel Kohlmeyer on Feb 8 2013, 08:16.

Feb 7 2013

add multi-threaded sphere integrators
fe27b7df287c
·Axel Kohlmeyer on Feb 7 2013, 22:38.
remove obsolete branch in velocity update code
6534e67e3651
·Axel Kohlmeyer on Feb 7 2013, 22:38.
added classes for aspherical nph/npt/nvt integration
9658e11cc343
·Axel Kohlmeyer on Feb 7 2013, 21:53.
start multithreaded integrators for aspherical objects
f1ca3540e112
·Axel Kohlmeyer on Feb 7 2013, 21:44.
multi-threaded version of fix nvt/sllod
e29e0c8ff1d7
·Axel Kohlmeyer on Feb 7 2013, 21:05.
add threaded version of the last method frequently looping over all atoms
e7dc86d2c7b4
·Axel Kohlmeyer on Feb 7 2013, 20:51.
enable parallel pressure support with bias
eb7336217181
·Axel Kohlmeyer on Feb 7 2013, 19:40.
add one more multithreaded integrator method
dc4996deee92
·Axel Kohlmeyer on Feb 7 2013, 17:23.
implement multi-threaded DomainOMP::pbc() method
63dc5150312e
·Axel Kohlmeyer on Feb 7 2013, 15:19.
multi-thread some frequently user functions in Domain
a594c8ac12af
·Axel Kohlmeyer on Feb 7 2013, 15:09.
expand OpenMP support in time integration
21adc8e8226e
·Axel Kohlmeyer on Feb 7 2013, 12:24.
fix typo
3fc2f7c4a9f2
·Axel Kohlmeyer on Feb 7 2013, 12:21.
one more stupid bug fixed
46a05e33628d
·Axel Kohlmeyer on Feb 7 2013, 11:31.
fix typos
d4af628c7304
·Axel Kohlmeyer on Feb 7 2013, 11:29.

Feb 6 2013

first stab at multi-threading fix nh based integrators
7a2c634216d0
·Axel Kohlmeyer on Feb 6 2013, 21:46.

Feb 5 2013

more uses of special math functions
b01907cd9549
·Axel Kohlmeyer on Feb 5 2013, 00:36.

Feb 4 2013

use special math functions
49690af8566d
·Axel Kohlmeyer on Feb 4 2013, 23:09.

Feb 3 2013

add OpenMP versions of recently added bonded styles
58d375dda361
·Axel Kohlmeyer on Feb 3 2013, 22:30.

lammps/src/USER-OMPlammm-devel1822bd92e69761581f2b8a2…

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lammps/src/USER-OMP
lammm-devel1822bd92e69761581f2b8a2…