Diffusion lammps (master) History

History
master

Jul 17 2017

added support -DLAMMPS_XDR and -DPACK_*
a3885b78ada8
·Christoph Junghans on Jul 17 2017, 21:21.
added lammps size option
08c920029fc7
·Christoph Junghans on Jul 17 2017, 20:22.
cmake: add cross-configure warning
2411192ab41d
·Christoph Junghans on Jul 17 2017, 19:52.
split PACKAGES, get ENABLE-ALL right
5ee2c310389d
·Christoph Junghans on Jul 17 2017, 19:01.
Modified the quip/lammps interface to pass lammps atom ids
bda07301693a
·Max Veit on Jul 17 2017, 17:55.
Fix typo
1c1a1db36669
·Richard Berger on Jul 17 2017, 17:55.
added GPU
80e44486146c
·Christoph Junghans on Jul 17 2017, 07:03.
cmake: clean up
385c6f7f2ba7
·Christoph Junghans on Jul 17 2017, 06:53.
added USER-INTEL
fc1be074b295
·Christoph Junghans on Jul 17 2017, 06:52.
finish USER-QMMM
7605f72c9a3e
·Christoph Junghans on Jul 17 2017, 06:37.
started on USER-QMMM
22ecd9b8d225
·Christoph Junghans on Jul 17 2017, 06:07.
allow internal lapack
7dd5068740ac
·Christoph Junghans on Jul 17 2017, 05:43.
added USER-QUIP
fa0f8a9e2ad2
·Christoph Junghans on Jul 17 2017, 05:31.
USER_OMP -> USER-OMP
d6f05ea309c8
·Christoph Junghans on Jul 17 2017, 04:19.
add OpenKIM support
b6385d6ce21c
·Christoph Junghans on Jul 17 2017, 04:17.
Added OPT
2978cce8db45
·Richard Berger on Jul 17 2017, 02:52.
added USER-VTK
9991f679ae03
·Richard Berger on Jul 17 2017, 02:41.
more USER packages
fc2e8b3c5ed5
·Christoph Junghans on Jul 17 2017, 01:52.
enable more user packages
bb87bd4ac74d
·Christoph Junghans on Jul 17 2017, 01:01.
add USER-AWPMD
d50b62837b42
·Christoph Junghans on Jul 17 2017, 00:45.
added USER-ATC
c64424754d32
·Christoph Junghans on Jul 17 2017, 00:18.

Jul 16 2017

add sanity checks to EAM potential file reader subroutine
992ce797010d
·Axel Kohlmeyer on Jul 16 2017, 20:37.
enable REPLICA RIGID SHOCK SNAP SRD VORONOI
c549a16a85ad
·Christoph Junghans on Jul 16 2017, 19:30.
added support for QEQ
140182fb0bb0
·Christoph Junghans on Jul 16 2017, 19:14.
added support for POEMS
742eee1966c1
·Christoph Junghans on Jul 16 2017, 19:07.
enable PERI
4812d4c659f6
·Christoph Junghans on Jul 16 2017, 18:48.
add support for MSCG
95d9d323075b
·Christoph Junghans on Jul 16 2017, 18:37.
added MPIIO support
f50a757dc6d3
·Christoph Junghans on Jul 16 2017, 16:32.
cmake: clean up
01f5136584b3
·Christoph Junghans on Jul 16 2017, 16:22.
Add support for PYTHON in CMake build
fa1f38596c08
·Richard Berger on Jul 16 2017, 01:29.
enable MISC
23540cfc9414
·Christoph Junghans on Jul 16 2017, 00:54.
Merge branch 'cmake' of github.com:junghans/lammps into cmake
fdb5ccefc702
·Richard Berger on Jul 16 2017, 00:47.
add support for MEAM
629f1129150d
·Christoph Junghans on Jul 16 2017, 00:44.

Jul 15 2017

Add basic KOKKOS support to CMake build
acd315e97a7c
·Richard Berger on Jul 15 2017, 22:33.
Make KIM Install.py Python 3 compatible
d7355801dff5
·Richard Berger on Jul 15 2017, 19:03.
avoid division by zero when using cutoff 0.0 with pair_modify shift yes
4ec07422f07c
·Axel Kohlmeyer on Jul 15 2017, 05:33.
Merge branch 'cmake' of github.com:junghans/lammps into cmake
b15f75d37b10
·Richard Berger on Jul 15 2017, 05:08.
Added USER-OMP support to CMake build
5e841bfe1522
·Richard Berger on Jul 15 2017, 05:07.
Revert "do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and…
3f297382ac1f
·Axel Kohlmeyer on Jul 15 2017, 04:41.
CreateStyleHeader: use temp file
d079b2f758fe
·Christoph Junghans on Jul 15 2017, 02:37.
cmake: fix install
54f2b02ac813
·Christoph Junghans on Jul 15 2017, 02:33.
added ENABLE_ALL option
0a6e9c8bf676
·Christoph Junghans on Jul 15 2017, 01:41.
Add CMake support for more packages
b85979503ffc
·Richard Berger on Jul 15 2017, 01:19.
Merge branch 'cmake' of github.com:junghans/lammps into cmake
c7e218f31081
·Richard Berger on Jul 15 2017, 01:06.
Added style header generation with CMake
335ef11a7bf5
·Richard Berger on Jul 15 2017, 00:49.
better Install.py script for KIM from Ryan Elliott
296e572e6998
·Steve Plimpton on Jul 15 2017, 00:25.
Merge pull request #577 from v0i0/airebo-kim-difference
cc9b3864bff6
·sjplimp / GitHub on Jul 15 2017, 00:22.

Jul 14 2017

add support for KSPACE
d5dcb3d32930
·Christoph Junghans on Jul 14 2017, 23:55.
add support for LAMMPS_GZIP
c07adac22d57
·Christoph Junghans on Jul 14 2017, 22:49.
fix LAMMPS_PNG
e4e12521522b
·Christoph Junghans on Jul 14 2017, 22:44.
cmake: collect link libs
842dc1b58c4b
·Christoph Junghans on Jul 14 2017, 22:21.
use neighbor list exclusions instead of a zero cutoff
bbb4d63db980
·Axel Kohlmeyer on Jul 14 2017, 20:52.
move updated gauss_flow example to the correct folder
1c92eecea7fc
·Axel Kohlmeyer on Jul 14 2017, 20:01.
do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and division by…
a04711b21f06
·Axel Kohlmeyer on Jul 14 2017, 19:49.
print warnings in Pair::init() only on MPI rank 0
e084d4dad633
·Axel Kohlmeyer on Jul 14 2017, 19:48.
avoid casts to the wrong derived class, which upsets code analysis tools. seems…
522bc13d6786
·Axel Kohlmeyer on Jul 14 2017, 19:47.
provide working examples for all four peridynamics models and reference outputs
14f1d646ad76
·Axel Kohlmeyer on Jul 14 2017, 19:46.
correct formatting error in peridynamics pair style docs
3b1134c1649a
·Axel Kohlmeyer on Jul 14 2017, 19:42.
restore gaussian flow example that was lost. tweak input to make it usable for…
4d4c03a1e4f5
·Axel Kohlmeyer on Jul 14 2017, 18:33.
added tilt factors
60faca2896ee
·Christian Negre on Jul 14 2017, 18:05.
AIREBO: Add doc about OpenKIM issue
e5405cdb0477
·Markus Hoehnerbach on Jul 14 2017, 17:57.
silence static code analysis warning
8a1db83b7306
·Axel Kohlmeyer on Jul 14 2017, 16:31.
Add LAMMPS_LIB_SOURCE_DIR variable in CMakeLists.txt
a566419ca691
·Richard Berger on Jul 14 2017, 11:36.
Clean up CMakeList.txt by introducing LAMMPS_SOURCE_DIR variable
fdd3d802f06e
·Richard Berger on Jul 14 2017, 11:00.
Add PNG library detection to CMakeList.txt
a86b0d4c1b3e
·Richard Berger on Jul 14 2017, 10:53.
cmake: add support for REAX and hence Fortran
7f1789a0c44c
·Christoph Junghans on Jul 14 2017, 07:30.
cmake: furhter improvments
bfb449cec978
·Christoph Junghans on Jul 14 2017, 06:54.

Jul 13 2017

Merge branch 'compute_rdf_dynamic' into sanitizer-changes
de45a46529f9
·Axel Kohlmeyer on Jul 13 2017, 23:39.
whitespace cleanup
32ca58bdf23c
·Axel Kohlmeyer on Jul 13 2017, 23:34.
avoid trying to free NULL pointers and reallocate storage for OpenMP, when not…
111786e92e0f
·Axel Kohlmeyer on Jul 13 2017, 23:33.
protect warning printf()s to be only printed on rank 0
132cee984051
·Axel Kohlmeyer on Jul 13 2017, 23:33.
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 #563 from akohlmey/airebo-example
9988030409f9
·sjplimp / GitHub on Jul 13 2017, 21:12.
Merge pull request #561 from v0i0/fix-airebo-various
fc36754ca22a
·sjplimp / GitHub on Jul 13 2017, 21:10.
Merge pull request #574 from lammps/snap-virial
3a46c34c2fa3
·sjplimp / GitHub on Jul 13 2017, 21:07.
Merge branch 'master' into compute_rdf_dynamic
cb935730c0b6
·Axel Kohlmeyer on Jul 13 2017, 21:02.
Merge pull request #572 from junghans/data2xmovie
983eb0e80dab
·sjplimp / GitHub on Jul 13 2017, 19:27.
Merge pull request #571 from hasanmetin/reaxc-omp-credits-update
fc6c10c9a98a
·sjplimp / GitHub on Jul 13 2017, 19:27.
Merge pull request #570 from akohlmey/collected-small-changes
a3a0c9b144c5
·sjplimp / GitHub on Jul 13 2017, 19:26.
Merge pull request #569 from ellio167/kim-install-py
b64849d5748e
·sjplimp / GitHub on Jul 13 2017, 19:24.
Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround
e58bcd8b4aa4
·sjplimp / GitHub on Jul 13 2017, 19:23.
Merge pull request #566 from akohlmey/compute_rdf_dynamic
ef2f4980e9dd
·sjplimp / GitHub on Jul 13 2017, 19:23.
Merge pull request #560 from aershadinia/master
d3a45f6d5057
·sjplimp / GitHub on Jul 13 2017, 19:22.
changes to SNAP virial from Aidan
d0cc1dfbb80c
·Steve Plimpton on Jul 13 2017, 19:19.
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.
cmake: initial commit
6b19016deb3e
·Christoph Junghans on Jul 13 2017, 00:23.
fix possible uninitialized data access with pppm and pppm/disp
c24fca61f37a
·Axel Kohlmeyer on Jul 13 2017, 00:14.
avoid accessing uninitialized data when exiting LAMMPS early
01e848387ac8
·Axel Kohlmeyer on Jul 13 2017, 00:00.

Jul 12 2017

avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address…
734729b0a4d5
·Axel Kohlmeyer on Jul 12 2017, 23:27.
update src/.gitignore for fix wall*/ees sources
a419c7c57c52
·Axel Kohlmeyer on Jul 12 2017, 17:40.
fix enforce2d has to be defined after fixes with enforce2d_flag set
69d97fa60cf0
·Axel Kohlmeyer on Jul 12 2017, 17:26.
avoid segfault when calling enforce2d before langevin data has been initialized
a9ff593763c7
·Axel Kohlmeyer on Jul 12 2017, 15:48.
remove absolutely last reference to xmovie
ddc96213255a
·Axel Kohlmeyer on Jul 12 2017, 00:30.
tools/Makefile: remove remains of data2xmovie
f717a70638f9
·Christoph Junghans on Jul 12 2017, 00:16.

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.
clarify explanation of body style molecule in rigid fixes
c8939d8df6da
·Axel Kohlmeyer on Jul 11 2017, 15:43.
Built 3-body short neighbor list for the 3-body kernels using per-pair cutoffs…
cdac5f496c53
·Trung Nguyen on Jul 11 2017, 07:13.

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Jul 17 2017

Jul 16 2017

Jul 15 2017

Jul 14 2017

Jul 13 2017

Jul 12 2017

Jul 11 2017

History
master