Diffusion lammps (master) History

lammps/src
master9eeb97b039f729a74ebb324…

Jul 3 2017

Merge pull request #544 from akohlmey/tip4p-triclinic
9eeb97b039f7
·sjplimp / GitHub on Jul 3 2017, 20:24.

Jun 30 2017

Merge pull request #557 from lammps/create-bonds
883b7aaa0efc
·sjplimp / GitHub on Jun 30 2017, 22:18.
Merge pull request #554 from jewettaij/master
b79044d4f60f
·sjplimp / GitHub on Jun 30 2017, 19:47.
add single options to create_bonds command
711afe5062ff
·Steve Plimpton on Jun 30 2017, 19:30.
Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
3bf2c602765f
·sjplimp / GitHub on Jun 30 2017, 19:08.
Merge pull request #550 from stanmoore1/kokkos_leakfix
d5119b2d753a
·sjplimp / GitHub on Jun 30 2017, 19:08.
Merge pull request #547 from akohlmey/collected-bugfixes
b2b621a2e18b
·sjplimp / GitHub on Jun 30 2017, 19:08.

Jun 29 2017

consolidate and update error message and read_data documentation for the…
d5921e9fb9e8
·Axel Kohlmeyer on Jun 29 2017, 22:30.
change the handling of reading "extra XXX per atom", so that the final choice…
aa3f4b76905b
·Axel Kohlmeyer on Jun 29 2017, 22:09.
new keywords for read_data: extra/X/per/atoms + changes to docs
38075455b674
·Andrew Jewett on Jun 29 2017, 02:55.
Revert "added feature to write_data.cpp to support "extra bonds" (angles…
fa3063546542
·Andrew Jewett on Jun 29 2017, 02:48.

Jun 28 2017

added feature to write_data.cpp to support "extra bonds" (angles,dihedrals…
0c2f7c74be34
·Andrew Jewett on Jun 28 2017, 23:12.
Replaced std::fabs with fabs.
91bce7ccf95e
·Stefan Paquay on Jun 28 2017, 15:48.
consistently check for all per-atom-type masses being set only when per-atom…
d0470799ac8b
·Axel Kohlmeyer on Jun 28 2017, 12:26.

Jun 27 2017

Updated Gaussian bump so that it has a better taper function.
076990c28a67
·Stefan Paquay on Jun 27 2017, 22:48.

Jun 26 2017

Remove clean_copy function from pair_vashishta_kokkos
9fec8a0470bd
·Stan Moore on Jun 26 2017, 18:56.
Fixing memory leak in Kokkos neighborlist
b8897765572e
·Stan Moore on Jun 26 2017, 18:51.
Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected…
f7077d96726e
·Axel Kohlmeyer on Jun 26 2017, 17:27.
make USER-INTEL compilable again with gcc and without OpenMP active
f89a7266bfef
·Axel Kohlmeyer on Jun 26 2017, 05:57.

Jun 24 2017

patch 23Jun17
1370385c8c9f
·Steve Plimpton on Jun 24 2017, 01:10.

Jun 23 2017

remove spurious comment line
c2c6dc14588a
·Axel Kohlmeyer on Jun 23 2017, 22:24.
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.
pppm must be fully reinitialized after switching to triclinic box to avoid…
73b948dcfc97
·Axel Kohlmeyer on Jun 23 2017, 16:01.
make neighbor list reset message for minimization more explicit
a714b5774132
·Axel Kohlmeyer on Jun 23 2017, 01:07.
print info messages when changing qqr2e constant in fully CHARMM compatible…
c5430b0a2607
·Axel Kohlmeyer on Jun 23 2017, 00:41.
port corrected triclinic handling from pppm/tip4p to pppm/tip4p/omp
f8364342c238
·Axel Kohlmeyer on Jun 23 2017, 00:12.

Jun 22 2017

correct find_M() function in pppm/tip4p to properly account for ghost atoms not…
488d1b7a79fc
·Axel Kohlmeyer on Jun 22 2017, 23:36.
use CHARMM energy conversion factor with new CHARMM pair styles
60c3f3d64c58
·Steve Plimpton on Jun 22 2017, 17:15.
Merge pull request #540 from lammps/neighrespa
7a4a56985986
·sjplimp / GitHub on Jun 22 2017, 15:54.
Merge pull request #538 from akohlmey/collected-small-changes
4fc3f4f7e563
·sjplimp / GitHub on Jun 22 2017, 15:52.
fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p
b9029ada7785
·Axel Kohlmeyer on Jun 22 2017, 06:07.
may check for 1-4 scaling factors in CHARMM dihedral styles only when…
0c6a7517511b
·Axel Kohlmeyer on Jun 22 2017, 01:29.
enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw
612b44a8951e
·Axel Kohlmeyer on Jun 22 2017, 01:15.
enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair
684b7334a56c
·Axel Kohlmeyer on Jun 22 2017, 01:08.

Jun 21 2017

fix issue with rRESPA inner/middle neighbor lists
1fc2eb1e3e4b
·Steve Plimpton on Jun 21 2017, 23:12.
insure compute pair/property local will use a copy of granular neigh list
7dc380b113d8
·Steve Plimpton on Jun 21 2017, 20:44.
dead code removal
0cfe8980d4ca
·Axel Kohlmeyer on Jun 21 2017, 04:07.

Jun 20 2017

correct indexing bug in pair style lj/long/tip4p/long
2988508cee98
·Axel Kohlmeyer on Jun 20 2017, 23:53.
remove dead code
15c596153aaa
·Axel Kohlmeyer on Jun 20 2017, 23:38.
fix uninitialized variable bug spotted by coverity scan
e13c94ed4f26
·Axel Kohlmeyer on Jun 20 2017, 23:25.
remove local variables shadowing global ones in BondsOMP()
812f1a8fabd7
·Axel Kohlmeyer on Jun 20 2017, 23:20.
make pre-processor defines for using libc's qsort() consistent
218bc92c82d5
·Axel Kohlmeyer on Jun 20 2017, 23:13.
add C++ format identifiers to .h files
ffa906de6ff6
·Axel Kohlmeyer on Jun 20 2017, 22:18.
make certain class member list is initialized to NULL before assigned to a…
cccf72a21d6a
·Axel Kohlmeyer on Jun 20 2017, 22:09.
patch 20Jun17
87c028ed0237
·Steve Plimpton on Jun 20 2017, 20:06.
minor changes to NEB doc pages and examples
d2610d9e7c0d
·Steve Plimpton on Jun 20 2017, 16:19.
Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts
326a8a1289ef
·sjplimp / GitHub on Jun 20 2017, 15:44.
Merge pull request #533 from lammps/user-intel
b5300724bb8b
·sjplimp / GitHub on Jun 20 2017, 15:44.
Merge pull request #530 from akohlmey/no_static_sort_in_dump
e129f18e6f19
·sjplimp / GitHub on Jun 20 2017, 15:43.

Jun 19 2017

cleanup from aidan for fix reax/c/species and its KOKKOS version
8c54fcd1b6c9
·Axel Kohlmeyer on Jun 19 2017, 23:31.
augment fix shardlow check for ordering fixes to be KOKKOS compatible
f5047ac3c7f9
·Axel Kohlmeyer on Jun 19 2017, 23:23.
protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to…
164cedf3539c
·Axel Kohlmeyer on Jun 19 2017, 21:31.
massive whitespace cleanup in USER-INTEL
3c329d170791
·Axel Kohlmeyer on Jun 19 2017, 19:23.
insert C++ file format indicator comments
b687d16177fe
·Axel Kohlmeyer on Jun 19 2017, 19:03.
modified the documentation, first and last freeend can have different spring…
8988b692a392
·Emile Maras on Jun 19 2017, 16:30.
corrected the initial free end
c97415aefab7
·Emile Maras on Jun 19 2017, 14:57.

Jun 17 2017

remove ifdefs for selecting between plain and hybrid merge sort. use hybrid…
9b8de3ba2960
·Axel Kohlmeyer on Jun 17 2017, 15:30.
USER-INTEL upgrade from M Brown
9b9f6d6fe2f4
·Steve Plimpton on Jun 17 2017, 00:56.
restore old qsort() based code and add preprocessor directives to switch
c1b0b1b3f9d7
·Axel Kohlmeyer on Jun 17 2017, 00:17.

Jun 16 2017

mergesort performance improvements
2a6f026853e6
·Axel Kohlmeyer on Jun 16 2017, 14:05.

Jun 15 2017

restore heuristics for checking against integrators that broke after PR #499…
8728a8ddae67
·Axel Kohlmeyer on Jun 15 2017, 21:16.
Merge pull request #528 from akohlmey/no_static_in_ring_comm
9aa450b83240
·sjplimp / GitHub on Jun 15 2017, 19:13.
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.
Revert "avoid undesired negative forces for high particle velocities in…
b62d526cc98d
·Axel Kohlmeyer on Jun 15 2017, 17:01.
Merge pull request #531 from ohenrich/user-cgdna
1a29048940e9
·sjplimp / GitHub on Jun 15 2017, 16:54.
Merge pull request #527 from dstelter92/master
0a6b3f87901c
·sjplimp / GitHub on Jun 15 2017, 16:54.
Merge pull request #526 from andeplane/vashishta_gpu
7227bc415d00
·sjplimp / GitHub on Jun 15 2017, 16:52.
Merge pull request #525 from akohlmey/user-tally-refactor
a4bc233d8631
·sjplimp / GitHub on Jun 15 2017, 16:51.
Merge pull request #522 from akohlmey/tip4p-cleanup-refactor
5c5b4ffadba9
·sjplimp / GitHub on Jun 15 2017, 16:48.
Merge pull request #521 from pastewka/17_dump_nc
30177c4eaeb0
·sjplimp / GitHub on Jun 15 2017, 16:47.
Merge pull request #519 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
576b7f1d97b7
·sjplimp / GitHub on Jun 15 2017, 16:46.
Merge pull request #517 from akohlmey/select-rigid-reinit-option
86369fec6bab
·sjplimp / GitHub on Jun 15 2017, 16:46.
Merge pull request #516 from akohlmey/check-rigid-overlap
79341ac5d162
·sjplimp / GitHub on Jun 15 2017, 16:44.
Merge pull request #515 from stanmoore1/remove_fences
66945294a9a7
·sjplimp / GitHub on Jun 15 2017, 16:40.
Merge pull request #511 from akohlmey/add-compute-cnp
9a7207e34cb4
·sjplimp / GitHub on Jun 15 2017, 16:38.
Merge pull request #509 from akohlmey/add-atomonly-npair-for-omp
d41c617d1de0
·sjplimp / GitHub on Jun 15 2017, 16:24.
Merge pull request #504 from andeplane/hexorder_fix
1ec9e588fff2
·sjplimp / GitHub on Jun 15 2017, 16:24.
Merge pull request #497 from lammps/add-user-reaxc-omp
3c7417fb598d
·sjplimp / GitHub on Jun 15 2017, 16:24.
Merge pull request #490 from EmileMaras/NEB-Change
34cfc7bd514b
·sjplimp / GitHub on Jun 15 2017, 16:23.
Changed affiliation
77ca68a2b4da
·Oliver Henrich on Jun 15 2017, 13:52.
add missing mergesort header
06fe703eedcb
·Axel Kohlmeyer on Jun 15 2017, 05:22.
whitespace cleanup
8500a197ae13
·Axel Kohlmeyer on Jun 15 2017, 05:13.
remove need for static class member variables in Dump and Irregular
1f17e8ebbbaf
·Axel Kohlmeyer on Jun 15 2017, 05:10.

Jun 14 2017

change ring communication API to no longer require a static variable pointing…
fcc387f23201
·Axel Kohlmeyer on Jun 14 2017, 23:01.
Added compute_scalar to fix_grem for easier output managment, updated example…
0ad66ecb89dc
·dstelter92 on Jun 14 2017, 18:18.
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.
remove dead code
11751521e788
·Axel Kohlmeyer on Jun 13 2017, 04:49.
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.

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.

lammps/srcmaster9eeb97b039f729a74ebb324…

Jul 3 2017

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Jun 10 2017

lammps/src
master9eeb97b039f729a74ebb324…