Diffusion lammps (master) History

USER-OMP
masterb6187173e6268c98cbdde8c…

Oct 5 2017

Remove hardcoded value in fix_qeq_reax
eecd2fbaee77
·Stan Moore on Oct 5 2017, 19:23.

Jul 21 2017

fix reaxc division by zero bug also for USER-OMP variant
ec23aef20b22
·Axel Kohlmeyer on Jul 21 2017, 00:19.

Jul 20 2017

updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with…
8499e72cdc91
·Axel Kohlmeyer on Jul 20 2017, 18:11.

Jul 18 2017

avoid division by zero in peri pair styles
358915d16ee7
·Axel Kohlmeyer on Jul 18 2017, 13:26.
fix unitialized pointer issue in USER-OMP with pppm/disp
bc5186bc30e1
·Axel Kohlmeyer on Jul 18 2017, 06:44.
plug small memory leak in USER-OMP variants of pppm kspace styles
c3a2ed0d1b30
·Axel Kohlmeyer on Jul 18 2017, 05:56.

Jul 13 2017

whitespace cleanup
32ca58bdf23c
·Axel Kohlmeyer on Jul 13 2017, 23:34.
add flag to reax/c system struct to signaling, whether OpenMP is active
609c8b1e8774
·Axel Kohlmeyer on Jul 13 2017, 23:32.
Merge pull request #561 from v0i0/fix-airebo-various
fc36754ca22a
·sjplimp / GitHub on Jul 13 2017, 21:10.
Merge pull request #571 from hasanmetin/reaxc-omp-credits-update
fc6c10c9a98a
·sjplimp / GitHub on Jul 13 2017, 19:27.
fix off-by-one memory allocation bug
de8d417aeccd
·Axel Kohlmeyer on Jul 13 2017, 16:55.
remove useless and incorrect neighbor list request in fix qeq/comb/omp
0af9203fdc99
·Axel Kohlmeyer on Jul 13 2017, 00:32.

Jul 11 2017

whitspace cleanup
f7f4a24930ba
·Axel Kohlmeyer on Jul 11 2017, 21:01.
combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp
338fc2897073
·Axel Kohlmeyer on Jul 11 2017, 20:59.
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
5a1e020bf01c
·H. Metin Aktulga on Jul 11 2017, 17:05.

Jul 5 2017

Fix sigcut class variable actually used
e493b6a648b2
·Markus Hoehnerbach on Jul 5 2017, 22:52.
remove unused variables to silence compiler warnings
8c3f6947ad48
·Axel Kohlmeyer on Jul 5 2017, 22:19.
Sync AIREBO USER-OMP implementation.
ff761d639a78
·Markus Hoehnerbach on Jul 5 2017, 15:29.

Jul 3 2017

Merge pull request #524 from martok/package-meamc
6fc0a94e8783
·sjplimp / GitHub on Jul 3 2017, 20:30.
Merge pull request #544 from akohlmey/tip4p-triclinic
9eeb97b039f7
·sjplimp / GitHub on Jul 3 2017, 20:24.

Jun 23 2017

fix qeq/reax/omp bugfix from metin
18983c307e96
·Axel Kohlmeyer on Jun 23 2017, 22:24.
skip deleting internal data before setup has been run
05fbf9345518
·Axel Kohlmeyer on Jun 23 2017, 16:37.
port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp
f8364342c238
·Axel Kohlmeyer on Jun 23 2017, 00:12.

Jun 21 2017

dead code removal
0cfe8980d4ca
·Axel Kohlmeyer on Jun 21 2017, 04:07.

Jun 20 2017

remove dead code
15c596153aaa
·Axel Kohlmeyer on Jun 20 2017, 23:38.
remove local variables shadowing global ones in BondsOMP()
812f1a8fabd7
·Axel Kohlmeyer on Jun 20 2017, 23:20.
add C++ format identifiers to .h files
ffa906de6ff6
·Axel Kohlmeyer on Jun 20 2017, 22:18.
Merge branch 'master' into package-meamc
72a1364d854f
·Axel Kohlmeyer / GitHub on Jun 20 2017, 19:21.

Jun 19 2017

protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to…
164cedf3539c
·Axel Kohlmeyer on Jun 19 2017, 21:31.

Jun 15 2017

Merge pull request #513 from v0i0/bugfix-airebo-nconj-kronecker
0588c382f0a6
·sjplimp / GitHub on Jun 15 2017, 19:12.
Merge pull request #510 from akohlmey/collected-small-changes
d3c90f3c14dd
·sjplimp / GitHub on Jun 15 2017, 19:12.
Merge pull request #522 from akohlmey/tip4p-cleanup-refactor
5c5b4ffadba9
·sjplimp / GitHub on Jun 15 2017, 16:48.
Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp
d41c617d1de0
·sjplimp / GitHub on Jun 15 2017, 16:24.

Jun 12 2017

change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0…
6b289b07942d
·Axel Kohlmeyer on Jun 12 2017, 20:07.
remove ambiguous access conflict to fm_exp() in pair style agni/omp after…
b45a95107d95
·Axel Kohlmeyer on Jun 12 2017, 00:45.

Jun 9 2017

output detailed multi-thread performance data only with "timer full"
2f6bbcfbbcba
·Axel Kohlmeyer on Jun 9 2017, 21:11.
fix reax/c/species/omp doesn't is not needed anymore
c160d0cd5eec
·Axel Kohlmeyer on Jun 9 2017, 17:04.

Jun 7 2017

make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and…
2e728972e21e
·Axel Kohlmeyer on Jun 7 2017, 23:09.

Jun 6 2017

alias pair style lj/sf to lj/smooth/linear and remove/update related files
5cb56796a22f
·Axel Kohlmeyer on Jun 6 2017, 23:26.

May 31 2017

Merge branch 'master' into add-user-reaxc-omp
302599640791
·Axel Kohlmeyer on May 31 2017, 18:53.
Bugfix: Kronecker term ignored in spline forces.
937cf0b996e5
·Markus Hoehnerbach on May 31 2017, 12:20.

May 30 2017

add "atomonly" optimized neighbor list build styles to USER-OMP
75b567a45762
·Axel Kohlmeyer on May 30 2017, 22:50.

May 27 2017

add missing neighbor list class definitions to USER-OMP
c0339120d2a5
·Axel Kohlmeyer on May 27 2017, 03:28.

May 26 2017

dead code removal and reformatting
f1ec6dc41aa4
·Axel Kohlmeyer on May 26 2017, 00:55.

May 25 2017

augment documentation for newly added multi-threaded reax/c styles
c3f6e27bfe2e
·Axel Kohlmeyer on May 25 2017, 23:00.
remove redundant code from fix qeq/reax and qeq/reax/omp
0a2fe705114c
·Axel Kohlmeyer on May 25 2017, 22:31.

May 24 2017

clean up code so it can be compiled with and without OpenMP enabled regardless…
271431ab1834
·Axel Kohlmeyer on May 24 2017, 23:25.
remove trailing whitespace
88d4150d2bf8
·Axel Kohlmeyer on May 24 2017, 22:29.
remove trailing whitespace
0e3cfbc007c8
·Axel Kohlmeyer on May 24 2017, 22:29.
merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do.
5345ad2da7bd
·Axel Kohlmeyer on May 24 2017, 22:24.

May 18 2017

Merge pull request #489 from akohlmey/thread-safe-biasing
cb3344a33715
·sjplimp / GitHub on May 18 2017, 17:15.
Merge pull request #483 from akohlmey/airebo-spline-bugfix-refactor
4b61cf6f52f3
·sjplimp / GitHub on May 18 2017, 17:01.

May 17 2017

port thread-safe temperature biasing from LAMMPS-ICMS
d2810f9f8372
·Axel Kohlmeyer on May 17 2017, 00:15.

May 16 2017

bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
7f9a331c7355
·Steve Plimpton on May 16 2017, 23:51.
implement second bugfix suggestion from @CF17 on issue #59
c11e87618bc8
·Axel Kohlmeyer on May 16 2017, 20:18.

May 11 2017

Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
deff6ffaac3b
·sjplimp / GitHub on May 11 2017, 17:22.

May 9 2017

whitespace cleanup
390ceb1475a7
·Axel Kohlmeyer on May 9 2017, 21:49.
performance improvement through avoiding function call and dereference overhead
6c5edf6c709e
·Axel Kohlmeyer on May 9 2017, 21:38.

May 4 2017

Cleanup of style (removing all tabs, shortened long lines).
42531389df27
·DallasTrinkle on May 4 2017, 22:28.
OpenMP version added.
f7230006fef4
·DallasTrinkle on May 4 2017, 22:08.
Merge pull request #452 from akohlmey/small-fixes-and-updates
dcc5472cba99
·sjplimp / GitHub on May 4 2017, 19:23.

Apr 26 2017

remove cg/cmm style name aliases
3e60f79f1d62
·Axel Kohlmeyer on Apr 26 2017, 23:24.

Apr 17 2017

correct 'thrid' instead of 'third'
481927ff16ed
·Axel Kohlmeyer on Apr 17 2017, 23:49.

Mar 27 2017

remove dead code and reduce trivial compiler warnings (clang++)
c041727e4fed
·Axel Kohlmeyer on Mar 27 2017, 20:28.

Mar 24 2017

Merge pull request #431 from v0i0/fix-airebo-morse
e6fcaefe95d3
·sjplimp / GitHub on Mar 24 2017, 17:03.

Mar 23 2017

re-arranged functions to make it easier to compare with non-threaded. port…
47cade2bcff2
·Axel Kohlmeyer on Mar 23 2017, 20:19.
apply airebo/m bugfix also to USER-OMP version
5c9892c083dd
·Axel Kohlmeyer on Mar 23 2017, 19:14.

Mar 6 2017

Fix typos in src files
7dd60f97377a
·Richard Berger on Mar 6 2017, 03:03.

Feb 21 2017

new SNAP potential for W
1cd4c48cccdb
·Steve Plimpton on Feb 21 2017, 23:49.

Jan 26 2017

Merge pull request #361 from akohlmey/user-omp-fix-per-atom-data
851f80464fd2
·sjplimp / GitHub on Jan 26 2017, 21:50.
fix bug where per atom data for USER-OMP was reducing the wrong arrays with…
8b7bd9d88eb4
·Axel Kohlmeyer on Jan 26 2017, 20:59.

Jan 24 2017

skip list build is compatible with NP_GHOST
b5cb74bd3343
·Axel Kohlmeyer on Jan 24 2017, 01:21.
skip list definition was missing NP_HALFFULL flag
31976d1dee2d
·Axel Kohlmeyer on Jan 24 2017, 01:20.

Jan 6 2017

pair TIP4P bug fix for cutoffs >> box size
f6a819580c6b
·Steve Plimpton on Jan 6 2017, 17:57.

Dec 7 2016

Merge branch 'master' into new-neighbor
39a12b15d7ea
·Axel Kohlmeyer on Dec 7 2016, 19:40.

Nov 22 2016

tweaked author syntax
0ffa50f8e87a
·Steve Plimpton on Nov 22 2016, 16:15.

Nov 17 2016

Merge pull request #278 from akohlmey/pair-agni
74c0e4dd5c10
·sjplimp / GitHub on Nov 17 2016, 17:04.
Merge pull request #271 from akohlmey/tersoff-modc
2535e44991a2
·sjplimp / GitHub on Nov 17 2016, 17:00.

Nov 12 2016

optimized data access and using approximate exponential for USER-OMP version
d0124eac95e1
·Axel Kohlmeyer on Nov 12 2016, 14:36.
add USER-OMP version of pair style agni
5685131fe233
·Axel Kohlmeyer on Nov 12 2016, 01:08.

Nov 9 2016

integrate pair style tersoff/mod/c contributed by Ganga P Purja Pun (GMU)
71ee2ecaa1e0
·Axel Kohlmeyer on Nov 9 2016, 20:52.

Nov 7 2016

Initializing pointers in USER-OMP
054ab6bff32f
·Anders Hafreager on Nov 7 2016, 21:07.

Nov 4 2016

Merge pull request #248 from akohlmey/collected-small-fixes
f0131393e00a
·sjplimp / GitHub on Nov 4 2016, 17:58.
Merge pull request #247 from akohlmey/bounds-error-with-code-line
32e0a5834319
·sjplimp / GitHub on Nov 4 2016, 17:58.

Nov 2 2016

build short neighbor list for sw on based on ij parameters only
b156771721ee
·Axel Kohlmeyer on Nov 2 2016, 22:09.

Nov 1 2016

avoid memory leak in pppm/disp/omp
e13e4031cfd4
·Axel Kohlmeyer on Nov 1 2016, 21:48.

Oct 26 2016

add error location propagation to atom->set_mass() and atom->check_mass()
f9a9e27f5a9a
·Axel Kohlmeyer on Oct 26 2016, 22:01.
fix off-by-one bug in buffer re-allocator
ef9f7c818e1a
·Axel Kohlmeyer on Oct 26 2016, 16:14.
add USER-OMP variant of manybody short neighbor list
8e61bed2d855
·Axel Kohlmeyer on Oct 26 2016, 15:51.

Oct 11 2016

bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
ef079ae4eb87
·Axel Kohlmeyer on Oct 11 2016, 05:56.
Merge branch 'master' into improper-virial-bugfixes
bb0bfd508b2f
·Axel Kohlmeyer on Oct 11 2016, 05:55.

Oct 10 2016

completed synchronization with non-threaded version
fca6d721c035
·Axel Kohlmeyer on Oct 10 2016, 15:16.

Oct 7 2016

Migrate changes from GRANULAR to USER-OMP
615a2da044a3
·Richard Berger on Oct 7 2016, 03:48.

Oct 6 2016

bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U…
887981cfaa29
·Axel Kohlmeyer on Oct 6 2016, 23:20.

Oct 4 2016

correct the bug discovered by stan due to uninitialized scale factors for…
4381db846bcb
·Axel Kohlmeyer on Oct 4 2016, 20:33.

Sep 20 2016

port support for scale[] factor with fix adapt to OPT and USER-OMP
10034ce336d0
·Axel Kohlmeyer on Sep 20 2016, 22:46.

Sep 15 2016

corrections for pair style lj/sf/dipole/sf and its /omp variant
e9e9790d6e4a
·Axel Kohlmeyer on Sep 15 2016, 15:30.

Sep 9 2016

Merge remote-tracking branch 'lammps-rw/integration' into update-neighbor
ebabc8f0bc3b
·Axel Kohlmeyer on Sep 9 2016, 21:46.
forward skip lists /omp neighbor list builds to non-omp implementations
3842aa609531
·Axel Kohlmeyer on Sep 9 2016, 21:23.

Sep 8 2016

Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation
5c927ca8398e
·Axel Kohlmeyer on Sep 8 2016, 23:22.

lammps/src/USER-OMPmasterb6187173e6268c98cbdde8c…

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lammps/src/USER-OMP
masterb6187173e6268c98cbdde8c…