Diffusion lammps (lammm-master) History

USER-OMP
lammm-mastera362ece3e7e195f14535393…

Dec 2 2011

Merge branch 'master' into openmp-master
9d162cd555bd
·Axel Kohlmeyer on Dec 2 2011, 17:52.

Dec 1 2011

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7266 f3b2605a-c512-4ea7…
8c372f6c410d
·sjplimp on Dec 1 2011, 18:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7265 f3b2605a-c512-4ea7…
57a20c2706ce
·sjplimp on Dec 1 2011, 18:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7264 f3b2605a-c512-4ea7…
389584998643
·sjplimp on Dec 1 2011, 18:05.

Nov 12 2011

add test prohibiting use of USER-OMP styles with r-RESPA
b20b4a356cdc
·Axel Kohlmeyer on Nov 12 2011, 04:57.
prep for threaded fixes that may need to reduce forces
b0445c93b111
·Axel Kohlmeyer on Nov 12 2011, 02:58.
fix bug causing memory corruption with compute_rho1d_thr()
0dd5d15abab3
·Axel Kohlmeyer on Nov 12 2011, 02:57.

Nov 9 2011

add threaded versions of coul/diel and gauss/cut
45040c4fdd0a
·Axel Kohlmeyer on Nov 9 2011, 07:13.
add backward compatibility with cg/cmm style
07e32b3836c9
·Axel Kohlmeyer on Nov 9 2011, 00:05.

Nov 8 2011

complete implementation of angle/sdk and add multi-threaded version
45479a785a15
·Axel Kohlmeyer on Nov 8 2011, 01:12.
add threaded version of lj/sdk/coul/long
1c5c03243501
·Axel Kohlmeyer on Nov 8 2011, 00:02.
bugfixes in lj/sdk potentials
8a0947a71879
·Axel Kohlmeyer on Nov 8 2011, 00:02.

Nov 4 2011

follow steve's changes to upstream
cc0696a22558
·Axel Kohlmeyer on Nov 4 2011, 03:26.

Nov 2 2011

work around pathscale issue and improve parallelism
22e01fab5ffa
·Axel Kohlmeyer on Nov 2 2011, 00:31.

Nov 1 2011

use default(none) for all OpenMP pragmas now
6f52b5eeae0a
·Axel Kohlmeyer on Nov 1 2011, 23:44.
use only one consistent definitions of qqrd2e (from Force)
95306f83b4f8
·Axel Kohlmeyer on Nov 1 2011, 21:58.

Oct 29 2011

add openmp version of tersoff/table fix memory leak in tersoff/table
c1e70a1edb0c
·Axel Kohlmeyer on Oct 29 2011, 06:05.

Oct 28 2011

multi-threaded version of lj/sdk
d27ca0d1bd1a
·Axel Kohlmeyer on Oct 28 2011, 05:24.

Oct 26 2011

fix bug with hidden sharing of a variable
049c0fc05043
·Axel Kohlmeyer on Oct 26 2011, 21:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7208 f3b2605a-c512-4ea7…
9e2f81e4ed4a
·sjplimp on Oct 26 2011, 19:06.

Oct 25 2011

expand the check for the "last omp style" to cover hybrid styles
95725754c904
·Axel Kohlmeyer on Oct 25 2011, 19:45.
improve detection of style which needs to do force reduction
5a3a2985a556
·Axel Kohlmeyer on Oct 25 2011, 15:27.
remove lubricate/omp class since lubricate is gone, too
770a97aaac4c
·Axel Kohlmeyer on Oct 25 2011, 14:41.
rename ThrData::init_clear() to ThrData::init_force() add reduction of per atom…
15b662013395
·Axel Kohlmeyer on Oct 25 2011, 01:22.
support reduction of per atom energy and stress
49b687bafe63
·Axel Kohlmeyer on Oct 25 2011, 01:01.

Oct 24 2011

correct install/update scripts for USER-OMP
852657f2841f
·Axel Kohlmeyer on Oct 24 2011, 23:03.
Merge branch 'airebo-fixup' into openmp-step7
56c38528ed63
·Axel Kohlmeyer on Oct 24 2011, 22:19.

Oct 22 2011

fix a couple more bugs
dd191f4e5cbd
·Axel Kohlmeyer on Oct 22 2011, 04:02.
added better checks for compatible pair and kspace styles
4652fcf279b9
·Axel Kohlmeyer on Oct 22 2011, 03:41.
added pppm/tip4p/proxy class
54df86aa9f34
·Axel Kohlmeyer on Oct 22 2011, 03:28.
more pppm/proxy compatible long range coulomb classes
6e981d13fe6a
·Axel Kohlmeyer on Oct 22 2011, 03:03.
add multi-threaded versions of tri/line pair styles
8b175d0a61b1
·Axel Kohlmeyer on Oct 22 2011, 01:08.

Oct 21 2011

extend support for math constants using PI
8292a82ce85c
·Axel Kohlmeyer on Oct 21 2011, 22:06.
Merge branch 'master' into openmp-step6
31dc359e82f6
·Axel Kohlmeyer on Oct 21 2011, 21:50.
fix race conditions and omissions in ewald/omp
b1492a195bb8
·Axel Kohlmeyer on Oct 21 2011, 03:03.
first stab as multi-threading ewald sum. still some races left.
b930d3759aeb
·Axel Kohlmeyer on Oct 21 2011, 02:42.

Oct 20 2011

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7…
f90ce18f3db4
·sjplimp on Oct 20 2011, 02:11.

Oct 19 2011

avoid the default(shared) clause and make stuff const
0da20cfa01d3
·Axel Kohlmeyer on Oct 19 2011, 22:50.
small optimization
6f19c5d4580a
·Axel Kohlmeyer on Oct 19 2011, 21:22.
implement fix wall/gran/omp
630de286b99b
·Axel Kohlmeyer on Oct 19 2011, 21:22.
Merge branch 'openmp-step5' into openmp-master
e4ab4f222b05
·Axel Kohlmeyer on Oct 19 2011, 02:01.
final multi-threaded improper implementations
6498113f8861
·Axel Kohlmeyer on Oct 19 2011, 01:57.
prepare for adding the rest of the multi-threaded improper styles
2da0d83cfef9
·Axel Kohlmeyer on Oct 19 2011, 01:00.

Oct 18 2011

convert more angle styles to multi-threading
55cdcc55ec7f
·Axel Kohlmeyer on Oct 18 2011, 23:45.
first batch of mass ported angle potentials
ad48b9635ea3
·Axel Kohlmeyer on Oct 18 2011, 22:43.
Merge branch 'openmp-step5' into openmp-master
693edb607637
·Axel Kohlmeyer on Oct 18 2011, 22:07.
avoid segfault by setting _rho1d to NULL when not used.
868d5898a839
·Axel Kohlmeyer on Oct 18 2011, 22:06.
add remaining multi-threaded bond potential
e9d0321cf61f
·Axel Kohlmeyer on Oct 18 2011, 18:23.
correct script for handling make package-update
ee03726687d8
·Axel Kohlmeyer on Oct 18 2011, 14:48.
Merge branch 'openmp-step5' into openmp-master
4c872b77b111
·Axel Kohlmeyer on Oct 18 2011, 14:26.
print format bugfix
83b1e4d5f0b3
·Axel Kohlmeyer on Oct 18 2011, 07:46.
adjust package management files for kspace proxy system
15eab23d8ebb
·Axel Kohlmeyer on Oct 18 2011, 04:41.
add "proxy" long+pppm pair style for running kspace as a single thread with pair
a93cd170aa85
·Axel Kohlmeyer on Oct 18 2011, 04:33.

Oct 17 2011

add a pppm/omp version with limited parallel efficiency.
09a1cae618e3
·Axel Kohlmeyer on Oct 17 2011, 23:52.
bug fix for angle pressure and energy accounting
d25353a56b39
·Axel Kohlmeyer on Oct 17 2011, 18:57.
register the individual per-atom energy and virial arrays separately
892ae7b30bb5
·Axel Kohlmeyer on Oct 17 2011, 14:16.
added basic openmp support for angles and bonds
824031fdaf17
·Axel Kohlmeyer on Oct 17 2011, 01:53.

Oct 16 2011

Merge branch 'openmp-step5' into openmp-master
14e85af66bea
·Axel Kohlmeyer on Oct 16 2011, 19:03.
complete port of dihedral styles
5a28241e6757
·Axel Kohlmeyer on Oct 16 2011, 07:08.
port CHARMM dihedrals to new threading
79dbd4f7c9ad
·Axel Kohlmeyer on Oct 16 2011, 04:02.
ported first dihedral
d2c033d96362
·Axel Kohlmeyer on Oct 16 2011, 03:27.
ported the final pair styles
1ab5bcfc20c5
·Axel Kohlmeyer on Oct 16 2011, 03:27.
ported resquared
b40688c17306
·Axel Kohlmeyer on Oct 16 2011, 02:45.
fix bug in openmp neighbor list selection logic and port morse and peridynamics
92cd5bf435b5
·Axel Kohlmeyer on Oct 16 2011, 02:37.
ported final lj styles and lubricate
94fafdcaf965
·Axel Kohlmeyer on Oct 16 2011, 00:53.
ported a first chunk of lj pair potentials
56994681f764
·Axel Kohlmeyer on Oct 16 2011, 00:35.

Oct 15 2011

port dreiding hbond potentials
0d37279e8539
·Axel Kohlmeyer on Oct 15 2011, 23:49.
ported granular pair styles
fbf9c8970b6d
·Axel Kohlmeyer on Oct 15 2011, 23:35.
performance optimization for gay-berne
4d1a17cea3df
·Axel Kohlmeyer on Oct 15 2011, 23:16.
prot gauss and gay-berne
4d68dfabd93b
·Axel Kohlmeyer on Oct 15 2011, 23:11.
port over eam and eim
f379e385d12a
·Axel Kohlmeyer on Oct 15 2011, 22:33.
port pair styles using name starting with c or d
5547df4854e9
·Axel Kohlmeyer on Oct 15 2011, 22:09.
reformulate text one more time
aac322c77131
·Axel Kohlmeyer on Oct 15 2011, 19:06.
fix compilation issues without OpenMP active clarify message about threaded…
669b4e628ade
·Axel Kohlmeyer on Oct 15 2011, 17:31.
add code to support switching neighbor list flags with package omp
8591189ea09b
·Axel Kohlmeyer on Oct 15 2011, 07:32.

Oct 14 2011

REBO neighbor list allocation bugfix
60e04bfead26
·Axel Kohlmeyer on Oct 14 2011, 23:51.
complete support for airebo
8fa59cc88e2f
·Axel Kohlmeyer on Oct 14 2011, 23:32.
more scripted changes to prepare for conversion
a055c0dfc4ac
·Axel Kohlmeyer on Oct 14 2011, 06:52.
convert all b*/omp pair styles
8416aba5cf39
·Axel Kohlmeyer on Oct 14 2011, 06:50.
change ThrOMP initializer through sed script
5344894becf0
·Axel Kohlmeyer on Oct 14 2011, 04:40.
convert two more pair styles
9fe212d8e68e
·Axel Kohlmeyer on Oct 14 2011, 04:38.
zeroing out arrays is no longer needed in eval()
06a02ca6750a
·Axel Kohlmeyer on Oct 14 2011, 04:22.
convert all pair header files to new thread infrastructure
cb230b449486
·Axel Kohlmeyer on Oct 14 2011, 04:09.
more cleanup and rewrites in thread support. port adp/omp.
c43abbce7f76
·Axel Kohlmeyer on Oct 14 2011, 04:07.

Oct 13 2011

refactor argument parsing for "package omp" handle selection of OpenMP or…
f5424c6f3a4c
·Axel Kohlmeyer on Oct 13 2011, 22:09.
fix API for rRESPA fix methods silence warnings in loop setup helper function
236f48fc0471
·Axel Kohlmeyer on Oct 13 2011, 17:55.
rename API for more clarity
111bc088b957
·Axel Kohlmeyer on Oct 13 2011, 06:50.
whitespace cleanup
1f21b4e693e0
·Axel Kohlmeyer on Oct 13 2011, 06:45.
simplified loop setup and access to force
c36e9214f346
·Axel Kohlmeyer on Oct 13 2011, 06:39.
some more cleanups and simplifications
17ff605492f5
·Axel Kohlmeyer on Oct 13 2011, 04:41.
another massive overhaul. now all stress calculations are working well. false…
d94fbfa39c21
·Axel Kohlmeyer on Oct 13 2011, 04:23.

Oct 12 2011

another step toward proper thread data handling
c9ca5dad3787
·Axel Kohlmeyer on Oct 12 2011, 18:21.
code works for "newton off"
e180f2168c9a
·Axel Kohlmeyer on Oct 12 2011, 04:40.

Oct 11 2011

start integrating new thread infrastructure
a8e368e7ac06
·Axel Kohlmeyer on Oct 11 2011, 15:48.
start of new ev_tally infrastructure
593987561e89
·Axel Kohlmeyer on Oct 11 2011, 15:47.
give access to ThrData object
cbc1feeb19e8
·Axel Kohlmeyer on Oct 11 2011, 15:46.
update to make it compile without any /omp styles.
ae9b92b7ad87
·Axel Kohlmeyer on Oct 11 2011, 00:26.

Oct 10 2011

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7069 f3b2605a-c512-4ea7…
850a3cf8a4de
·sjplimp on Oct 10 2011, 19:22.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7068 f3b2605a-c512-4ea7…
49573998e714
·sjplimp on Oct 10 2011, 19:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7067 f3b2605a-c512-4ea7…
855e2aa3538e
·sjplimp on Oct 10 2011, 19:13.

lammps/src/USER-OMPlammm-mastera362ece3e7e195f14535393…

Dec 2 2011

Dec 1 2011

Nov 12 2011

Nov 9 2011

Nov 8 2011

Nov 4 2011

Nov 2 2011

Nov 1 2011

Oct 29 2011

Oct 28 2011

Oct 26 2011

Oct 25 2011

Oct 24 2011

Oct 22 2011

Oct 21 2011

Oct 20 2011

Oct 19 2011

Oct 18 2011

Oct 17 2011

Oct 16 2011

Oct 15 2011

Oct 14 2011

Oct 13 2011

Oct 12 2011

Oct 11 2011

Oct 10 2011

lammps/src/USER-OMP
lammm-mastera362ece3e7e195f14535393…