Diffusion lammps (master) History

History
masterd1bbe9546c026d1aea600e7…

Oct 20 2017

Merge branch 'master' into lammm-devel
d1bbe9546c02
·branch: lammm-devel
·junge on Oct 20 2017, 11:52.
Merge branch 'runner' into lammm-devel
6b075c81de07
·junge on Oct 20 2017, 11:48.
Merge branch 'efficient_neuronet' into lammm-devel
2eb073c85cce
·junge on Oct 20 2017, 11:47.
state at discussion with daniele
b45fb6713b7f
·junge on Oct 20 2017, 11:43.
final state cneuronet
1ebe65076d3b
·junge on Oct 20 2017, 11:33.
Confirmed correct behaviour in two-atom system
49f2159c2cd8
·junge on Oct 20 2017, 11:31.
First time functional looking
eb9ef2452b83
·junge on Oct 20 2017, 11:30.
mostly tested, ready to go main
0683d7d23ba0
·junge on Oct 20 2017, 11:07.
Verified, yields identical results to pmd
a87e5f381f0d
·junge on Oct 20 2017, 11:03.

Oct 19 2017

Merge pull request #700 from giacomofiorin/colvars-fix
e368acdaeb22
·branch: master
·Steve Plimpton / GitHub on Oct 19 2017, 19:45.
Ryo's neuronet without Memory issues, not tested yet
545da2f40cea
·junge on Oct 19 2017, 17:46.
Import segfault fix in Colvars module
6e7504f15328
·Giacomo Fiorin on Oct 19 2017, 14:09.
state at discussion with daniele
13bbbd83a65c
·branch: runner
·junge on Oct 19 2017, 09:49.
Merge pull request #699 from lammps/doc-update2
40147a7a64f7
·Steve Plimpton / GitHub on Oct 19 2017, 00:44.

Oct 18 2017

cross ref fix deform and new fix nvt/uef
f709a723cd97
·Steve Plimpton on Oct 18 2017, 23:26.
Merge pull request #698 from lammps/doc-update
6dd55e49cbc4
·Steve Plimpton / GitHub on Oct 18 2017, 23:24.
small updates to recently added docs and rename of an example dir
281b1dc37571
·Steve Plimpton on Oct 18 2017, 22:56.
Merge pull request #671 from danicholson/user-uef
e93f8f888975
·Steve Plimpton / GitHub on Oct 18 2017, 21:38.
Merge pull request #669 from urpedersen/master
35f2cfa0bfaf
·Steve Plimpton / GitHub on Oct 18 2017, 21:31.
Merge pull request #694 from akohlmey/bond-gromos
e44196c01133
·Steve Plimpton / GitHub on Oct 18 2017, 21:27.
Merge pull request #697 from andeplane/fix_heat_bug
2fe1d1b90451
·Steve Plimpton / GitHub on Oct 18 2017, 21:26.
Merge pull request #695 from timattox/USER-DPD_small_updates
b1b4a52b14e2
·Steve Plimpton / GitHub on Oct 18 2017, 21:25.
Merge pull request #696 from wmbrownIntel/intel-update-oct17
382de5034188
·Steve Plimpton / GitHub on Oct 18 2017, 21:25.
Merge pull request #688 from lammps/history
7dfc6b7eab71
·Steve Plimpton / GitHub on Oct 18 2017, 21:24.
Avoid checking region when not specified
19eb5d389778
·Anders Hafreager on Oct 18 2017, 18:05.
update multi-threaded neighbor list build for neighbor list refactor
17c17ac40996
·Axel Kohlmeyer on Oct 18 2017, 17:25.
update respa/omp integrator style for neighbor list refactor
39ededd46cf7
·Axel Kohlmeyer on Oct 18 2017, 17:24.
update several pair styles to be compliant with refactored respa lists data…
2c7528811d7f
·Axel Kohlmeyer on Oct 18 2017, 17:24.
more changes to rRESPA neighbor lists
0966e14e73a7
·Steve Plimpton on Oct 18 2017, 01:33.

Oct 17 2017

USER-INTEL: Bug fix for case where a bond/angle/dihedral/improper style is…
bb141aaae04f
·Michael Brown on Oct 17 2017, 07:51.

Oct 16 2017

add gromos bond style
374d619769c2
·Axel Kohlmeyer on Oct 16 2017, 20:57.
Merge branch 'history' of github.com:lammps/lammps into history
59de1a71c8cd
·Axel Kohlmeyer on Oct 16 2017, 20:37.
USER-DPD Kokkos: propagate the new neigh_modify options from efaa4c67
4c6779cb0d61
·Tim Mattox on Oct 16 2017, 20:37.
update USER-OMP code for shear history neighbor refactoring
5fb5f70ec684
·Axel Kohlmeyer on Oct 16 2017, 20:37.
USER-DPD: remove unused coord2bin() variants, and add ISFINITE checks
b0bba1976b33
·Tim Mattox on Oct 16 2017, 20:36.
added the example input and fixed user runner so it compiles
d0c5303a7652
·junge on Oct 16 2017, 16:48.

Oct 14 2017

small edits to the comments on RuNNer
8803a35705be
·junge on Oct 14 2017, 12:10.
Merge pull request #693 from giacomofiorin/colvars-update
f8f13d929fad
·Steve Plimpton / GitHub on Oct 14 2017, 01:25.

Oct 13 2017

Update Colvars to version 2017-10-11
3e89b270fdf8
·Giacomo Fiorin on Oct 13 2017, 19:45.
Fix compile errors from neigh history refactor
f6ddc8c7c9ba
·Stan Moore on Oct 13 2017, 18:49.
Merge pull request #691 from akohlmey/collected-fixes
a973c65d67cf
·Steve Plimpton / GitHub on Oct 13 2017, 17:50.
Merge pull request #689 from rbberger/pylammps_autocomplete_fix
1a200588bd4b
·Steve Plimpton / GitHub on Oct 13 2017, 17:49.
Merge pull request #686 from giacomofiorin/lepton-library
18ca2292c28f
·Steve Plimpton / GitHub on Oct 13 2017, 17:48.
Merge pull request #685 from ellio167/kim-api-v1.9.2
d3ef4bd59414
·Steve Plimpton / GitHub on Oct 13 2017, 17:48.
drop const qualifier to allow bracketing of lookup index
3df9caf43533
·Axel Kohlmeyer on Oct 13 2017, 16:29.
handle lookup exceptions consistently across energy and energy+force lookup in…
fa2e5ac2d902
·Axel Kohlmeyer on Oct 13 2017, 16:13.
handle invalid lookup for bond/angle tabulation
b7c749260885
·Axel Kohlmeyer on Oct 13 2017, 15:50.
bugfix. avoiding operating on uninitialize data. closes #690
cee94da85e16
·Axel Kohlmeyer on Oct 13 2017, 06:15.

Oct 12 2017

Limit IPython autocomplete to known commands and properties
45aa7de171dd
·Richard Berger on Oct 12 2017, 20:43.

Oct 11 2017

add support for neighbor list history refactoring in USER-OMP part 2
53aa92cfafd1
·Axel Kohlmeyer on Oct 11 2017, 16:30.
add support for neighbor list history refactoring in USER-OMP part 1
7e35042c42e9
·Axel Kohlmeyer on Oct 11 2017, 16:29.
refactoring of neighbor history
01051e4cb13c
·Steve Plimpton on Oct 11 2017, 00:53.

Oct 9 2017

Add Lepton library within lib/colvars
d90aad887eb6
·Giacomo Fiorin on Oct 9 2017, 21:25.
Update lib/kim for kim-api-v1.9.2
775a15b9da58
·Ryan S. Elliott on Oct 9 2017, 21:06.
Merge pull request #684 from irisTa56/bugfix-in-domain.cpp
93c9a9274319
·Steve Plimpton / GitHub on Oct 9 2017, 16:30.
Merge pull request #683 from wmbrownIntel/pppm_intel_fix
14dc1c698c60
·Steve Plimpton / GitHub on Oct 9 2017, 16:29.
Merge pull request #681 from lammps/dump-modify
a1f5693fe08e
·Steve Plimpton / GitHub on Oct 9 2017, 16:29.
Bugfix for checking image flags
534b7adde4b3
·irisTa56 on Oct 9 2017, 14:29.
correct handling of "at" keyword for netcdf dumps as suggested by @pastewka in…
02646100e91f
·Axel Kohlmeyer on Oct 9 2017, 13:49.

Oct 8 2017

Fixing bug in pppm/intel for AVX-512 with single precision and ik diff. This…
7e58f084d226
·Michael Brown on Oct 8 2017, 17:33.

Oct 7 2017

cmake: added USER-UEF
0f5d7dcc0f53
·Christoph Junghans on Oct 7 2017, 20:38.
Merge branch 'master' into HEAD
b6187173e626
·Christoph Junghans on Oct 7 2017, 20:35.
Merge pull request #680 from lammps/map-yes
88a33edb5022
·Steve Plimpton / GitHub on Oct 7 2017, 01:43.

Oct 6 2017

avoid merge conflict
6820db99e22f
·Axel Kohlmeyer on Oct 6 2017, 20:41.
rename misleading "CPU time" into "Time spent"
58e1969de241
·Axel Kohlmeyer on Oct 6 2017, 20:34.
remove dependence of dump modify 'at' and 'append'
e91e505fb36e
·Steve Plimpton on Oct 6 2017, 17:44.
Merge pull request #673 from pastewka/17_dump_nc2
f7cbdcf99584
·Steve Plimpton / GitHub on Oct 6 2017, 17:14.
Merge pull request #674 from wmbrownIntel/user-intel-update
4cfa88b70f90
·Steve Plimpton / GitHub on Oct 6 2017, 17:12.
DOC: Updated doc to separate description of 'append' and 'at' keywords.
352a20fc1cb7
·Lars Pastewka on Oct 6 2017, 16:38.
MAINT: Return error when 'at' keyword is used without 'append yes'.
dc0e20947ee7
·Lars Pastewka on Oct 6 2017, 16:37.
Merge branch 'master' into user-intel-update
05847a0e8713
·Axel Kohlmeyer / GitHub on Oct 6 2017, 16:18.
Merge pull request #677 from stanmoore1/kk_update
439c2fd980f8
·Steve Plimpton / GitHub on Oct 6 2017, 01:10.
Merge pull request #676 from stanmoore1/kokkos_reverse_comm
15853a0e38dc
·Steve Plimpton / GitHub on Oct 6 2017, 01:08.
Merge pull request #675 from wesbarnett/master
bd17ee5df74a
·Steve Plimpton / GitHub on Oct 6 2017, 01:08.
Merge pull request #679 from stanmoore1/kk_reax_comm
a9b7ff1154d3
·Steve Plimpton / GitHub on Oct 6 2017, 01:08.
Merge pull request #672 from akohlmey/phana-w-tricubic
0dd7ba26c080
·Steve Plimpton / GitHub on Oct 6 2017, 01:01.
Merge pull request #668 from ovilab/modify_deallocation_fix
7a90eef527ed
·Steve Plimpton / GitHub on Oct 6 2017, 01:00.
Merge pull request #665 from akohlmey/collected-small-fixes
5d0626e50e30
·Steve Plimpton / GitHub on Oct 6 2017, 00:58.
Merge pull request #664 from timattox/kokkos_atom2bin
4b7ca0383aac
·Steve Plimpton / GitHub on Oct 6 2017, 00:58.
Merge pull request #663 from jdevemy/master
0ed987dc6186
·Steve Plimpton / GitHub on Oct 6 2017, 00:56.
Merge pull request #660 from junghans/latte_fix
55a3fdca8065
·Steve Plimpton / GitHub on Oct 6 2017, 00:55.
add atom_modify map yes, also timers to create_atoms and replicate
214c0cfb2b7e
·Steve Plimpton on Oct 6 2017, 00:44.

Oct 5 2017

Switch to classic comm if ghost_velocity. The check_forward and check_reverse…
e0efdd50fab3
·Stan Moore on Oct 5 2017, 23:47.
Add pre_reverse to verlet_kokkos and comment out timer
44d2e8ff74d5
·Stan Moore on Oct 5 2017, 23:28.
Fix issues in Kokkos comm
6bf2c60c07ed
·Stan Moore on Oct 5 2017, 22:58.
Remove hardcoded value in fix_qeq_reax
eecd2fbaee77
·Stan Moore on Oct 5 2017, 19:23.
Fix memory leak in pair_reaxc_kokkos
2b0bfcb10f90
·Stan Moore on Oct 5 2017, 18:35.

Oct 4 2017

Reduce unnecessary communication in fix_qeq_reax
3653f4012013
·Stan Moore on Oct 4 2017, 20:10.
Destroy unneeded fix in pair_reaxc_kokkos
bda0ee3aa1eb
·Stan Moore on Oct 4 2017, 20:06.
Ensure consistency with documentation
957263431aaf
·Ulf R. Pedersen / GitHub on Oct 4 2017, 09:38.
add call to fftw_cleanup() before exiting to avoid bogus leak reports when…
c522b1b7a974
·Axel Kohlmeyer on Oct 4 2017, 06:22.

Oct 3 2017

Update to Kokkos r2.04.04 and add workaround for performance regression
a55adf4a6848
·Stan Moore on Oct 3 2017, 19:30.
Use -restrict whenever Intel is used, no matter the package
2876baafd07d
·James Barnett on Oct 3 2017, 19:08.
Add Kokkos threaded reverse comm option
ca032f21fbfa
·Stan Moore on Oct 3 2017, 18:14.
cmake: Add -restrict for Intel compilers for some packages
197f08278442
·James Barnett on Oct 3 2017, 17:28.
integrate fix rhok into the LAMMPS source code management and documentation…
1bb7af9ef91a
·Axel Kohlmeyer on Oct 3 2017, 16:45.
make fix rhok more similar to other LAMMPS sources
251f28049a3d
·Axel Kohlmeyer on Oct 3 2017, 16:10.
make fix rhok examples more consistent with LAMMPS conventions:
f07719e924b2
·Axel Kohlmeyer on Oct 3 2017, 16:08.
Comments on RuNNer potential for Bill
a8b43a6b3ca0
·junge on Oct 3 2017, 12:06.
Update readme.md
5f527091b8a6
·Ulf R. Pedersen / GitHub on Oct 3 2017, 12:02.

Historymasterd1bbe9546c026d1aea600e7…

Oct 20 2017

Oct 19 2017

Oct 18 2017

Oct 17 2017

Oct 16 2017

Oct 14 2017

Oct 13 2017

Oct 12 2017

Oct 11 2017

Oct 9 2017

Oct 8 2017

Oct 7 2017

Oct 6 2017

Oct 5 2017

Oct 4 2017

Oct 3 2017

History
masterd1bbe9546c026d1aea600e7…