Diffusion lammps (lammm-devel) History

History
lammm-develc895df73d624570703d2c56…

Jun 14 2017

Updated docs for vashishta/gpu
e139a7fd4549
·Anders Hafreager on Jun 14 2017, 13:52.
Fixed opencl error
d7646aeeed78
·Anders Hafreager on Jun 14 2017, 12:03.
Removed debug output
5f9341813ddf
·Anders Hafreager on Jun 14 2017, 10:57.
Removed non-general CUDA-dir in makefile
8441307185f1
·Anders Hafreager on Jun 14 2017, 10:28.
Added vashishta to OpenCL makefile
720af5c3607f
·Anders Hafreager on Jun 14 2017, 10:27.
Added vashishta GPU package for NVidia
eeff0b863323
·Anders Hafreager on Jun 14 2017, 10:24.

Jun 13 2017

add rigid body overlap warnings to change_box and delete_atoms
32b967ed9c28
·Axel Kohlmeyer on Jun 13 2017, 22:26.
fix compilation, move meam_cleanup to destructor
3d066283b670
·Sebastian Hütter on Jun 13 2017, 19:41.
Move rho/gamma arrays to fields of MEAM, remove arguments and arrdim macros
29e60fa53a81
·Sebastian Hütter on Jun 13 2017, 18:39.
remove dead code
11751521e788
·Axel Kohlmeyer on Jun 13 2017, 04:49.
update USER-TALLY examples
7a05d87f7c47
·Axel Kohlmeyer on Jun 13 2017, 04:20.
refactoring of USER-TALLY computes to handle sparse and hybrid systems
b01143102ddc
·Axel Kohlmeyer on Jun 13 2017, 04:12.
cleanup and bugfix for compute heat/flux/tally
e530ba46f410
·Axel Kohlmeyer on Jun 13 2017, 03:46.
print incompatible pair style warnings in USER-TALLY only on MPI rank 0
420db4459656
·Axel Kohlmeyer on Jun 13 2017, 02:05.

Jun 12 2017

Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into…
cfeb9b5ba544
·Axel Kohlmeyer on Jun 12 2017, 20:20.
correctly skip over point particles and point dipoles when counting extendend…
0c805d0b70ed
·Axel Kohlmeyer on Jun 12 2017, 20:20.
change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0…
6b289b07942d
·Axel Kohlmeyer on Jun 12 2017, 20:07.
Convert/Reindex phir* arrays
078f2a0a47f4
·Sebastian Hütter on Jun 12 2017, 17:41.
update documentation for USER-MEAMC package and pair style meam/c
bdd908c30380
·Axel Kohlmeyer on Jun 12 2017, 03:54.
remove ambiguous access conflict to fm_exp() in pair style agni/omp after…
b45a95107d95
·Axel Kohlmeyer on Jun 12 2017, 00:45.

Jun 11 2017

Improve C++-ness, eliminate some macros
9f852f5f5863
·Sebastian Hütter on Jun 11 2017, 16:55.
ensure that allocatable_double_2d types are initialized
fea28d802823
·Axel Kohlmeyer on Jun 11 2017, 13:29.
make changes to pass compilation test
afed8bb97807
·Axel Kohlmeyer on Jun 11 2017, 13:18.
Convert to C++, allow multiple instances
03c93b31d61a
·Sebastian Hütter on Jun 11 2017, 11:29.
Reformat code with clang-format (Mozilla style guide)
d3f31547f945
·Sebastian Hütter on Jun 11 2017, 11:29.
Change c->cpp for better integration with makefile
7c7468ffc218
·Sebastian Hütter on Jun 11 2017, 11:29.
Create package USER-MEAMC
bab292b551ba
·Sebastian Hütter on Jun 11 2017, 11:29.

Jun 10 2017

add restart support to fix deform. only "initial" data is restored and some…
daa77176add6
·Axel Kohlmeyer on Jun 10 2017, 23:28.
add crude check to print warning when using compute cnp/atom on multi-type…
8f18c284d312
·Axel Kohlmeyer on Jun 10 2017, 23:08.
whitespace cleanup
06915162b069
·Axel Kohlmeyer on Jun 10 2017, 22:56.
adjust compute cnp/atom to match the documentation. need to skip atoms not in…
a849f35dcdd3
·Axel Kohlmeyer on Jun 10 2017, 22:55.
apply rigid body check to displace_atoms command
4c69bbcf5c29
·Axel Kohlmeyer on Jun 10 2017, 17:37.
fix bug in compute orientorder/atom argument parsing
dd44189d1ff3
·Axel Kohlmeyer on Jun 10 2017, 10:35.

Jun 9 2017

output detailed multi-thread performance data only with "timer full"
2f6bbcfbbcba
·Axel Kohlmeyer on Jun 9 2017, 21:11.
simplify compatibility check for fix reax/c/bonds with pair styles
2686b7f830f8
·Axel Kohlmeyer on Jun 9 2017, 20:39.
when identifying molecules/clusters fall back to unfiltered coordinates for…
d3a863e7af1c
·Axel Kohlmeyer on Jun 9 2017, 20:35.
expand error message requiring a reax/c derived pair style
64e8000720ec
·Axel Kohlmeyer on Jun 9 2017, 17:42.
fix reax/c/species/omp doesn't is not needed anymore
c160d0cd5eec
·Axel Kohlmeyer on Jun 9 2017, 17:04.
match reax/c pair style variants against prefix and not full name
9222278fb5fa
·Axel Kohlmeyer on Jun 9 2017, 17:00.

Jun 8 2017

MAINT: Simplified GPL headers.
bdf03757e686
·Lars Pastewka on Jun 8 2017, 23:20.
DOC: Updated dump_modify and dump netcdf documentation.
c81bc108f9ae
·Lars Pastewka on Jun 8 2017, 23:19.
MAINT: DumpNetCDF and DumpNetCDFMPIIO need access to thermo output.
10d2e7c380cf
·Lars Pastewka on Jun 8 2017, 23:18.
MAINT: Updated contact data and fixed typos.
bd83c7c7f944
·Lars Pastewka on Jun 8 2017, 23:02.
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that…
d51cee1b821e
·Lars Pastewka on Jun 8 2017, 22:58.
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that…
be476c9e1db2
·Lars Pastewka on Jun 8 2017, 22:43.
fix uninitialized data access as reported by @martok in #174
0ecdb998856b
·Axel Kohlmeyer on Jun 8 2017, 19:50.
Remove tpls dir
00ce15d043fa
·Stan Moore on Jun 8 2017, 18:43.
Updating Kokkos lib to v2.03.05
5c1d17d1c031
·Stan Moore on Jun 8 2017, 18:42.

Jun 7 2017

Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into…
afd4f5b0a66c
·Axel Kohlmeyer on Jun 7 2017, 23:37.
sbmask function should be flagged as const indicating no side effects
31a734b03d62
·Axel Kohlmeyer on Jun 7 2017, 23:10.
make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and…
2e728972e21e
·Axel Kohlmeyer on Jun 7 2017, 23:09.
BUG: DumpNCMPIIO is now called DumpNetCDFMPIIO
36c8b26fef94
·Lars Pastewka on Jun 7 2017, 14:01.
MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames…
99ef36f44050
·Lars Pastewka on Jun 7 2017, 13:52.
local variable fp in pair style eam/cd was shadowing class member. renamed…
a2edef7c9c3e
·Axel Kohlmeyer on Jun 7 2017, 06:23.

Jun 6 2017

some more bookkeeping updates triggered by the lj/sf style removal
1f9504c54622
·Axel Kohlmeyer on Jun 6 2017, 23:31.
minor whitespace cleanup
04ebd81ac5d0
·Axel Kohlmeyer on Jun 6 2017, 23:26.
alias pair style lj/sf to lj/smooth/linear and remove/update related files
5cb56796a22f
·Axel Kohlmeyer on Jun 6 2017, 23:26.
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into…
0c1b87c8cf67
·Axel Kohlmeyer on Jun 6 2017, 22:27.
update e-mail and affiliation for stefan paquay in USER-MANIFOLD related files
cd67eaa5f42a
·Axel Kohlmeyer on Jun 6 2017, 22:26.
Added Gaussian bump. Updated e-mail address.
18dee3f78ed2
·Stefan Paquay on Jun 6 2017, 22:03.
Merge branch 'USER-MANIFOLD-gaussian-bump'
13643e185c0b
·Stefan Paquay on Jun 6 2017, 21:47.
corrected the fix_neb documentation
06c8e95774cc
·Emile Maras on Jun 6 2017, 14:20.
make certain Domain::box_change is initialized before use
d437650c776f
·Axel Kohlmeyer on Jun 6 2017, 14:08.
update rigid fix documentation for added `reinit` keyword
46c5cbae8f3a
·Axel Kohlmeyer on Jun 6 2017, 00:04.

Jun 5 2017

add flag "reinit" with args "yes" / "no" to fixes rigid & rigid/small
deff6c666eaf
·Axel Kohlmeyer on Jun 5 2017, 23:31.
simplify code for rigid body overlap checks
3a018363254a
·Axel Kohlmeyer on Jun 5 2017, 22:39.
apply the rigid body checks to some more example codes
0034d2db35b1
·Axel Kohlmeyer on Jun 5 2017, 22:30.
Removing unnecessary fences
ed50bd225494
·Stan Moore on Jun 5 2017, 21:54.
use "body" list via Fix::extract() to correctly identify atoms in bodies
90ca0852c798
·Axel Kohlmeyer on Jun 5 2017, 21:48.
apply test for overlap with rigid bodies to set and velocity command
968de8548c1a
·Axel Kohlmeyer on Jun 5 2017, 19:06.
add 3 APIs to Modify for checking if atoms overlap with any rigid fixes
95d6f05a764e
·Axel Kohlmeyer on Jun 5 2017, 18:41.
add clarification to impact of special bonds to manybody potentials
ff58ccac2870
·Axel Kohlmeyer on Jun 5 2017, 03:21.

Jun 2 2017

made the command options more lammps standard style
e03cc994673e
·Emile Maras on Jun 2 2017, 23:42.
enable support for dynamic groups in fix planeforce and fix lineforce
f59ee5bd62c7
·Axel Kohlmeyer on Jun 2 2017, 14:45.

Jun 1 2017

remove no longer correct sentence from set command docs
af5f19604cce
·Axel Kohlmeyer on Jun 1 2017, 05:36.

May 31 2017

Merge branch 'master' into add-user-reaxc-omp
302599640791
·Axel Kohlmeyer on May 31 2017, 18:53.
Fixing issue in fix_qeq_reax
d2b65590392e
·Stan Moore on May 31 2017, 18:52.
Merge branch 'fix_domain_pointer' of https://github.com/andeplane/lammps into…
3c0cef992730
·Axel Kohlmeyer on May 31 2017, 13:10.
Bugfix: Kronecker term ignored in spline forces.
937cf0b996e5
·Markus Hoehnerbach on May 31 2017, 12:20.
Setting lattice to NULL before creating
f57f1efdff0c
·Anders Hafreager on May 31 2017, 09:34.
add example input for compute cnp/atom
2b3c124e61d7
·Axel Kohlmeyer on May 31 2017, 06:43.
integrate compute cnp/atom contributed by Paulo Branicio (USC)
85e917ae5200
·Axel Kohlmeyer on May 31 2017, 06:38.
fix bug reported on lammps-users, when not using the first molecule template
0be2cd3d432d
·Axel Kohlmeyer on May 31 2017, 05:58.
avoid undesired negative forces for high particle velocities in granular models
066123007cd9
·Axel Kohlmeyer on May 31 2017, 03:54.
support atom style variables for assigning image flags with the set command
167a51538e16
·Axel Kohlmeyer on May 31 2017, 03:52.

May 30 2017

Merge branch 'fix_adapt_doc_fix' of https://github.com/Pakketeretet2/lammps…
5c6f63d8b4ca
·Axel Kohlmeyer on May 30 2017, 23:06.
major neighbor list style whitespace cleanup
03ab8d0f48aa
·Axel Kohlmeyer on May 30 2017, 23:04.
add "atomonly" optimized neighbor list build styles to USER-OMP
75b567a45762
·Axel Kohlmeyer on May 30 2017, 22:50.
Added missing :pre to doc/src/fix_adapt.txt
cace3e3530cb
·Stefan Paquay on May 30 2017, 22:08.
Merge pull request #506 from lammps/snap
286d4f2743f8
·sjplimp / GitHub on May 30 2017, 21:32.
Merge pull request #494 from rbberger/small_updates
952b18fc0284
·sjplimp / GitHub on May 30 2017, 18:51.
Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix
816fa934292c
·sjplimp / GitHub on May 30 2017, 18:49.
Merge pull request #495 from akohlmey/doc-fixes
f4f975edd608
·sjplimp / GitHub on May 30 2017, 18:48.
Merge pull request #468 from andeplane/gcmc_fix_nlocal
cff4e4a83744
·sjplimp / GitHub on May 30 2017, 18:45.
Merge pull request #460 from andeplane/gcmc_fix
32db4660bd37
·sjplimp / GitHub on May 30 2017, 18:45.
SNAP changes by Aidan
22fdb1fc1407
·Steve Plimpton on May 30 2017, 18:21.
avoid hang in fix reax/c/species when multiple atoms have the exact same x…
412cb8f089bb
·Axel Kohlmeyer on May 30 2017, 14:15.
no need for special whitespace handling in library interface
092806ad4fe1
·Axel Kohlmeyer on May 30 2017, 13:55.
must not use strtok() in library function as it is not re-entrant and may be…
4ae314731d99
·Axel Kohlmeyer on May 30 2017, 13:42.
triclinic member variable is referenced in destructor and thus must be…
4b8d2e829c24
·Axel Kohlmeyer on May 30 2017, 13:41.

Historylammm-develc895df73d624570703d2c56…

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Jun 12 2017

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Jun 9 2017

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Jun 6 2017

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Jun 2 2017

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May 31 2017

May 30 2017

History
lammm-develc895df73d624570703d2c56…